Entering Link 1 = C:\G09W\l1.exe PID= 3976. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 10-Dec-2009 ****************************************** %chk=C:\Documents and Settings\em207\My Documents\Computing labs\Module 3\Cope R earangement\Input\anti_2_second_opt.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_2_second_opt ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95627 0.21907 0.14641 H -3.87298 -0.27435 0.4078 H -2.97487 1.29354 0.15362 C -1.87024 -0.45416 -0.1691 H -1.89043 -1.5309 -0.16525 C -0.54388 0.16958 -0.52742 H -0.20994 -0.19795 -1.49274 H -0.64922 1.24659 -0.60267 C 0.54388 -0.16958 0.52742 H 0.64922 -1.24659 0.60267 H 0.20994 0.19795 1.49274 C 1.87024 0.45416 0.1691 H 1.89043 1.5309 0.16525 C 2.95627 -0.21907 -0.14641 H 3.87298 0.27435 -0.4078 H 2.97487 -1.29354 -0.15362 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) 1.0747 estimate D2E/DX2 ! ! R3 R(1,4) 1.3162 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) 1.5527 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3162 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3084 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8672 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8241 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6762 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.808 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5077 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9767 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9711 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3579 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7177 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3391 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.3912 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.3912 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3391 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3579 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7177 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9711 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9767 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5077 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.808 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6762 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8672 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8241 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3084 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.1792 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.0979 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.9904 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 1.0909 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -125.2328 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -6.7674 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6599 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 55.808 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 174.2734 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.2992 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.2355 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.9303 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -62.8342 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.9303 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 62.8342 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2355 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.2992 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6599 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -174.2734 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.7674 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.808 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.2328 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 179.0979 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -1.0909 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.1792 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9904 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956273 0.219073 0.146410 2 1 0 -3.872977 -0.274352 0.407800 3 1 0 -2.974870 1.293542 0.153617 4 6 0 -1.870241 -0.454157 -0.169101 5 1 0 -1.890427 -1.530895 -0.165249 6 6 0 -0.543885 0.169579 -0.527422 7 1 0 -0.209938 -0.197948 -1.492736 8 1 0 -0.649215 1.246586 -0.602671 9 6 0 0.543885 -0.169579 0.527422 10 1 0 0.649215 -1.246586 0.602671 11 1 0 0.209938 0.197948 1.492736 12 6 0 1.870241 0.454157 0.169101 13 1 0 1.890427 1.530895 0.165249 14 6 0 2.956273 -0.219073 -0.146410 15 1 0 3.872977 0.274352 -0.407800 16 1 0 2.974870 -1.293542 -0.153617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073377 0.000000 3 H 1.074654 1.824691 0.000000 4 C 1.316150 2.091912 2.092559 0.000000 5 H 2.072571 2.416152 3.042226 1.076934 0.000000 6 C 2.505218 3.486341 2.763475 1.508862 2.199081 7 H 3.225379 4.127436 3.546811 2.138752 2.522501 8 H 2.634279 3.704989 2.445986 2.138087 3.073490 9 C 3.542221 4.419723 3.829111 2.528662 2.873821 10 H 3.918657 4.629626 4.448358 2.751588 2.668392 11 H 3.440629 4.250923 3.624440 2.741183 3.185803 12 C 4.832290 5.794157 4.917307 3.864017 4.265542 13 H 5.021129 6.044383 4.871097 4.265542 4.876335 14 C 5.935986 6.851924 6.128334 4.832290 5.021129 15 H 6.851924 7.808078 6.946002 5.794157 6.044383 16 H 6.128334 6.946002 6.495137 4.917307 4.871097 6 7 8 9 10 6 C 0.000000 7 H 1.085554 0.000000 8 H 1.084758 1.752671 0.000000 9 C 1.552729 2.156407 2.169359 0.000000 10 H 2.169359 2.495699 3.058541 1.084758 0.000000 11 H 2.156407 3.040734 2.495699 1.085554 1.752671 12 C 2.528662 2.741183 2.751588 1.508862 2.138087 13 H 2.873821 3.185803 2.668392 2.199081 3.073490 14 C 3.542221 3.440629 3.918657 2.505218 2.634279 15 H 4.419723 4.250923 4.629626 3.486341 3.704989 16 H 3.829111 3.624440 4.448358 2.763475 2.445986 11 12 13 14 15 11 H 0.000000 12 C 2.138752 0.000000 13 H 2.522501 1.076934 0.000000 14 C 3.225379 1.316150 2.072571 0.000000 15 H 4.127436 2.091912 2.416152 1.073377 0.000000 16 H 3.546811 2.092559 3.042226 1.074654 1.824691 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 -2.956273 0.219073 0.146410 2 1 0 -3.872977 -0.274352 0.407800 3 1 0 -2.974870 1.293542 0.153617 4 6 0 -1.870241 -0.454157 -0.169101 5 1 0 -1.890427 -1.530895 -0.165249 6 6 0 -0.543885 0.169579 -0.527422 7 1 0 -0.209938 -0.197948 -1.492736 8 1 0 -0.649215 1.246586 -0.602671 9 6 0 0.543885 -0.169579 0.527422 10 1 0 0.649215 -1.246586 0.602671 11 1 0 0.209938 0.197948 1.492736 12 6 0 1.870241 0.454157 0.169101 13 1 0 1.890427 1.530895 0.165249 14 6 0 2.956273 -0.219073 -0.146410 15 1 0 3.872977 0.274352 -0.407800 16 1 0 2.974870 -1.293542 -0.153617 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9059023 1.3638872 1.3466535 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 213.0976877484 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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) (AU) (AG) (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) (AU) (AG) (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) (AU) (AG) (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) = -234.609549627 A.U. after 13 cycles Convg = 0.2493D-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 -- -10.18342 -10.18324 -10.18231 -10.18231 -10.17030 Alpha occ. eigenvalues -- -10.17030 -0.81018 -0.77126 -0.71180 -0.63158 Alpha occ. eigenvalues -- -0.55832 -0.54968 -0.47883 -0.46004 -0.44104 Alpha occ. eigenvalues -- -0.40210 -0.40159 -0.38036 -0.35150 -0.34128 Alpha occ. eigenvalues -- -0.32615 -0.26175 -0.24779 Alpha virt. eigenvalues -- 0.02332 0.03336 0.11079 0.11818 0.13259 Alpha virt. eigenvalues -- 0.15105 0.15610 0.16312 0.19168 0.19233 Alpha virt. eigenvalues -- 0.19685 0.20900 0.24102 0.29674 0.31578 Alpha virt. eigenvalues -- 0.37756 0.38181 0.48664 0.50988 0.53036 Alpha virt. eigenvalues -- 0.53215 0.54912 0.58119 0.60415 0.60607 Alpha virt. eigenvalues -- 0.65289 0.67155 0.68469 0.69646 0.70106 Alpha virt. eigenvalues -- 0.75213 0.76900 0.79556 0.84321 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88791 0.90951 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94559 0.96765 0.97902 1.00199 1.11373 Alpha virt. eigenvalues -- 1.18440 1.19747 1.31242 1.32491 1.34805 Alpha virt. eigenvalues -- 1.37444 1.47132 1.49152 1.60036 1.61921 Alpha virt. eigenvalues -- 1.68262 1.71862 1.75978 1.84566 1.91064 Alpha virt. eigenvalues -- 1.92667 1.95299 2.00605 2.00712 2.02947 Alpha virt. eigenvalues -- 2.10829 2.14558 2.21390 2.25221 2.26404 Alpha virt. eigenvalues -- 2.37032 2.38049 2.43403 2.47892 2.51604 Alpha virt. eigenvalues -- 2.61167 2.64072 2.79178 2.80637 2.87307 Alpha virt. eigenvalues -- 2.94870 4.11924 4.14380 4.19010 4.33369 Alpha virt. eigenvalues -- 4.40025 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993760 0.366699 0.370518 0.696098 -0.049096 -0.032574 2 H 0.366699 0.570548 -0.045748 -0.024940 -0.008986 0.005339 3 H 0.370518 -0.045748 0.575944 -0.035488 0.006652 -0.013611 4 C 0.696098 -0.024940 -0.035488 4.758285 0.368938 0.389232 5 H -0.049096 -0.008986 0.006652 0.368938 0.610590 -0.057386 6 C -0.032574 0.005339 -0.013611 0.389232 -0.057386 5.051651 7 H 0.001489 -0.000224 0.000174 -0.031324 -0.002379 0.364676 8 H -0.007222 0.000047 0.007239 -0.037332 0.005550 0.369319 9 C -0.002433 -0.000113 0.000233 -0.043170 -0.001890 0.355137 10 H 0.000078 0.000005 0.000025 -0.002163 0.003955 -0.038334 11 H 0.002031 -0.000066 0.000101 0.000364 -0.000183 -0.043147 12 C -0.000024 0.000002 -0.000013 0.004244 0.000007 -0.043170 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001890 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002433 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 16 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000233 7 8 9 10 11 12 1 C 0.001489 -0.007222 -0.002433 0.000078 0.002031 -0.000024 2 H -0.000224 0.000047 -0.000113 0.000005 -0.000066 0.000002 3 H 0.000174 0.007239 0.000233 0.000025 0.000101 -0.000013 4 C -0.031324 -0.037332 -0.043170 -0.002163 0.000364 0.004244 5 H -0.002379 0.005550 -0.001890 0.003955 -0.000183 0.000007 6 C 0.364676 0.369319 0.355137 -0.038334 -0.043147 -0.043170 7 H 0.592144 -0.035772 -0.043147 -0.004718 0.006387 0.000364 8 H -0.035772 0.594895 -0.038334 0.005543 -0.004718 -0.002163 9 C -0.043147 -0.038334 5.051651 0.369319 0.364676 0.389232 10 H -0.004718 0.005543 0.369319 0.594895 -0.035772 -0.037332 11 H 0.006387 -0.004718 0.364676 -0.035772 0.592144 -0.031324 12 C 0.000364 -0.002163 0.389232 -0.037332 -0.031324 4.758285 13 H -0.000183 0.003955 -0.057386 0.005550 -0.002379 0.368938 14 C 0.002031 0.000078 -0.032574 -0.007222 0.001489 0.696098 15 H -0.000066 0.000005 0.005339 0.000047 -0.000224 -0.024940 16 H 0.000101 0.000025 -0.013611 0.007239 0.000174 -0.035488 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 0.000002 -0.000013 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001890 -0.002433 -0.000113 0.000233 7 H -0.000183 0.002031 -0.000066 0.000101 8 H 0.003955 0.000078 0.000005 0.000025 9 C -0.057386 -0.032574 0.005339 -0.013611 10 H 0.005550 -0.007222 0.000047 0.007239 11 H -0.002379 0.001489 -0.000224 0.000174 12 C 0.368938 0.696098 -0.024940 -0.035488 13 H 0.610590 -0.049096 -0.008986 0.006652 14 C -0.049096 4.993760 0.366699 0.370518 15 H -0.008986 0.366699 0.570548 -0.045748 16 H 0.006652 0.370518 -0.045748 0.575944 Mulliken atomic charges: 1 1 C -0.339323 2 H 0.137436 3 H 0.133975 4 C -0.042715 5 H 0.124222 6 C -0.302928 7 H 0.150449 8 H 0.138884 9 C -0.302928 10 H 0.138884 11 H 0.150449 12 C -0.042715 13 H 0.124222 14 C -0.339323 15 H 0.137436 16 H 0.133975 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067912 4 C 0.081507 6 C -0.013595 9 C -0.013595 12 C 0.081507 14 C -0.067912 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1741 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4324 YY= -35.6269 ZZ= -40.3336 XY= 0.1198 XZ= -1.2074 YZ= 0.2612 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3015 YY= 2.5041 ZZ= -2.2026 XY= 0.1198 XZ= -1.2074 YZ= 0.2612 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= -1014.9190 YYYY= -98.7773 ZZZZ= -86.3323 XXXY= 6.3024 XXXZ= -27.8309 YYYX= -0.9290 YYYZ= 0.2272 ZZZX= 0.0851 ZZZY= 1.1421 XXYY= -182.6342 XXZZ= -209.6583 YYZZ= -33.1641 XXYZ= -1.1678 YYXZ= -0.2629 ZZXY= 0.1662 N-N= 2.130976877484D+02 E-N=-9.683960042966D+02 KE= 2.325014842286D+02 Symmetry AG KE= 1.178149650370D+02 Symmetry AU KE= 1.146865191916D+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 -0.010353706 0.004743545 0.002941431 2 1 -0.008666933 -0.004422285 0.002535617 3 1 -0.000125066 0.010011054 -0.000025028 4 6 0.019003218 0.001569794 -0.007163387 5 1 -0.000416533 -0.010241765 0.000316485 6 6 -0.003590950 -0.008445739 0.012473793 7 1 0.002836406 -0.002113298 -0.007762761 8 1 -0.001008501 0.008115777 -0.001401236 9 6 0.003590950 0.008445739 -0.012473793 10 1 0.001008501 -0.008115777 0.001401236 11 1 -0.002836406 0.002113298 0.007762761 12 6 -0.019003218 -0.001569794 0.007163387 13 1 0.000416533 0.010241765 -0.000316485 14 6 0.010353706 -0.004743545 -0.002941431 15 1 0.008666933 0.004422285 -0.002535617 16 1 0.000125066 -0.010011054 0.000025028 ------------------------------------------------------------------- Cartesian Forces: Max 0.019003218 RMS 0.007191426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022391801 RMS 0.005332664 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. Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05450 0.05450 0.09093 0.09093 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21958 0.21958 Eigenvalues --- 0.22000 0.22000 0.27420 0.31465 0.31465 Eigenvalues --- 0.35332 0.35332 0.35426 0.35426 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62900 0.629001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.26558916D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02357750 RMS(Int)= 0.00008667 Iteration 2 RMS(Cart)= 0.00008858 RMS(Int)= 0.00001747 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001747 ClnCor: largest displacement from symmetrization is 8.50D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R2 2.03080 0.01001 0.00000 0.02700 0.02700 2.05780 R3 2.48716 0.02239 0.00000 0.03536 0.03536 2.52252 R4 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 R5 2.85134 -0.00052 0.00000 -0.00163 -0.00163 2.84970 R6 2.05140 0.00849 0.00000 0.02374 0.02374 2.07514 R7 2.04989 0.00825 0.00000 0.02302 0.02302 2.07291 R8 2.93423 0.00014 0.00000 0.00051 0.00051 2.93474 R9 2.04989 0.00825 0.00000 0.02302 0.02302 2.07291 R10 2.05140 0.00849 0.00000 0.02374 0.02374 2.07514 R11 2.85134 -0.00052 0.00000 -0.00163 -0.00163 2.84970 R12 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 R13 2.48716 0.02239 0.00000 0.03536 0.03536 2.52252 R14 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R15 2.03080 0.01001 0.00000 0.02700 0.02700 2.05780 A1 2.02996 -0.00010 0.00000 -0.00063 -0.00063 2.02934 A2 2.12698 0.00035 0.00000 0.00214 0.00214 2.12912 A3 2.12623 -0.00025 0.00000 -0.00151 -0.00151 2.12472 A4 2.08874 -0.00108 0.00000 -0.00533 -0.00533 2.08342 A5 2.17831 0.00157 0.00000 0.00700 0.00700 2.18531 A6 2.01599 -0.00049 0.00000 -0.00172 -0.00172 2.01427 A7 1.91945 -0.00055 0.00000 -0.00064 -0.00065 1.91880 A8 1.91936 -0.00120 0.00000 -0.00437 -0.00444 1.91491 A9 1.94356 0.00301 0.00000 0.01617 0.01613 1.95970 A10 1.88003 -0.00008 0.00000 -0.00967 -0.00968 1.87035 A11 1.89087 -0.00106 0.00000 -0.00490 -0.00491 1.88596 A12 1.90924 -0.00021 0.00000 0.00258 0.00255 1.91179 A13 1.90924 -0.00021 0.00000 0.00258 0.00255 1.91179 A14 1.89087 -0.00106 0.00000 -0.00490 -0.00491 1.88596 A15 1.94356 0.00301 0.00000 0.01617 0.01613 1.95970 A16 1.88003 -0.00008 0.00000 -0.00967 -0.00968 1.87035 A17 1.91936 -0.00120 0.00000 -0.00437 -0.00444 1.91491 A18 1.91945 -0.00055 0.00000 -0.00064 -0.00065 1.91880 A19 2.01599 -0.00049 0.00000 -0.00172 -0.00172 2.01427 A20 2.17831 0.00157 0.00000 0.00700 0.00700 2.18531 A21 2.08874 -0.00108 0.00000 -0.00533 -0.00533 2.08342 A22 2.12698 0.00035 0.00000 0.00214 0.00214 2.12912 A23 2.12623 -0.00025 0.00000 -0.00151 -0.00151 2.12472 A24 2.02996 -0.00010 0.00000 -0.00063 -0.00063 2.02934 D1 -0.00313 0.00003 0.00000 0.00003 0.00003 -0.00309 D2 -3.12585 0.00009 0.00000 0.00314 0.00314 -3.12271 D3 -3.14142 0.00003 0.00000 0.00019 0.00020 -3.14123 D4 0.01904 0.00009 0.00000 0.00330 0.00330 0.02234 D5 -2.18573 0.00056 0.00000 0.01543 0.01543 -2.17030 D6 -0.11811 -0.00061 0.00000 0.00051 0.00052 -0.11760 D7 2.00119 0.00030 0.00000 0.01153 0.01152 2.01271 D8 0.97403 0.00062 0.00000 0.01846 0.01846 0.99250 D9 3.04165 -0.00054 0.00000 0.00354 0.00355 3.04520 D10 -1.12223 0.00037 0.00000 0.01456 0.01455 -1.10768 D11 1.01640 -0.00032 0.00000 -0.00685 -0.00689 1.00951 D12 -1.02853 0.00050 0.00000 0.00605 0.00603 -1.02250 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09666 -0.00081 0.00000 -0.01290 -0.01292 -1.10958 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02853 -0.00050 0.00000 -0.00605 -0.00603 1.02250 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09666 0.00081 0.00000 0.01290 0.01292 1.10958 D19 -1.01640 0.00032 0.00000 0.00685 0.00689 -1.00951 D20 1.12223 -0.00037 0.00000 -0.01456 -0.01455 1.10768 D21 -2.00119 -0.00030 0.00000 -0.01153 -0.01152 -2.01271 D22 -3.04165 0.00054 0.00000 -0.00354 -0.00355 -3.04520 D23 0.11811 0.00061 0.00000 -0.00051 -0.00052 0.11760 D24 -0.97403 -0.00062 0.00000 -0.01846 -0.01846 -0.99250 D25 2.18573 -0.00056 0.00000 -0.01543 -0.01543 2.17030 D26 3.12585 -0.00009 0.00000 -0.00314 -0.00314 3.12271 D27 -0.01904 -0.00009 0.00000 -0.00330 -0.00330 -0.02234 D28 0.00313 -0.00003 0.00000 -0.00003 -0.00003 0.00309 D29 3.14142 -0.00003 0.00000 -0.00019 -0.00020 3.14123 Item Value Threshold Converged? Maximum Force 0.022392 0.000450 NO RMS Force 0.005333 0.000300 NO Maximum Displacement 0.078236 0.001800 NO RMS Displacement 0.023544 0.001200 NO Predicted change in Energy=-2.159709D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986662 0.224161 0.145379 2 1 0 -3.914377 -0.279031 0.408357 3 1 0 -3.011167 1.312824 0.148452 4 6 0 -1.879405 -0.452387 -0.167864 5 1 0 -1.898292 -1.543862 -0.158917 6 6 0 -0.551264 0.168911 -0.520124 7 1 0 -0.216463 -0.193972 -1.500985 8 1 0 -0.660988 1.257568 -0.597948 9 6 0 0.551264 -0.168911 0.520124 10 1 0 0.660988 -1.257568 0.597948 11 1 0 0.216463 0.193972 1.500985 12 6 0 1.879405 0.452387 0.167864 13 1 0 1.898292 1.543862 0.158917 14 6 0 2.986662 -0.224161 -0.145379 15 1 0 3.914377 0.279031 -0.408357 16 1 0 3.011167 -1.312824 -0.148452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087665 0.000000 3 H 1.088943 1.848605 0.000000 4 C 1.334862 2.122073 2.120592 0.000000 5 H 2.098344 2.446671 3.081172 1.091675 0.000000 6 C 2.525294 3.517565 2.794039 1.507997 2.208743 7 H 3.249515 4.162618 3.577911 2.146943 2.540059 8 H 2.651268 3.736085 2.466477 2.143236 3.093814 9 C 3.579366 4.468397 3.876157 2.542014 2.889968 10 H 3.963041 4.682676 4.504852 2.772793 2.684162 11 H 3.478303 4.299002 3.674068 2.755994 3.201177 12 C 4.871468 5.844717 4.965725 3.880719 4.285183 13 H 5.060096 6.096908 4.914904 4.285183 4.903990 14 C 5.997177 6.923437 6.198598 4.871468 5.060096 15 H 6.923437 7.890998 7.024382 5.844717 6.096908 16 H 6.198598 7.024382 6.576526 4.965725 4.914904 6 7 8 9 10 6 C 0.000000 7 H 1.098119 0.000000 8 H 1.096937 1.766366 0.000000 9 C 1.552999 2.162155 2.180478 0.000000 10 H 2.180478 2.511311 3.082808 1.096937 0.000000 11 H 2.162155 3.057737 2.511311 1.098119 1.766366 12 C 2.542014 2.755994 2.772793 1.507997 2.143236 13 H 2.889968 3.201177 2.684162 2.208743 3.093814 14 C 3.579366 3.478303 3.963041 2.525294 2.651268 15 H 4.468397 4.299002 4.682676 3.517565 3.736085 16 H 3.876157 3.674068 4.504852 2.794039 2.466477 11 12 13 14 15 11 H 0.000000 12 C 2.146943 0.000000 13 H 2.540059 1.091675 0.000000 14 C 3.249515 1.334862 2.098344 0.000000 15 H 4.162618 2.122073 2.446671 1.087665 0.000000 16 H 3.577911 2.120592 3.081172 1.088943 1.848605 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 -2.986662 0.224161 0.145379 2 1 0 -3.914377 -0.279031 0.408357 3 1 0 -3.011167 1.312824 0.148452 4 6 0 -1.879405 -0.452387 -0.167864 5 1 0 -1.898292 -1.543862 -0.158917 6 6 0 -0.551264 0.168911 -0.520124 7 1 0 -0.216463 -0.193972 -1.500985 8 1 0 -0.660988 1.257568 -0.597948 9 6 0 0.551264 -0.168911 0.520124 10 1 0 0.660988 -1.257568 0.597948 11 1 0 0.216463 0.193972 1.500985 12 6 0 1.879405 0.452387 0.167864 13 1 0 1.898292 1.543862 0.158917 14 6 0 2.986662 -0.224161 -0.145379 15 1 0 3.914377 0.279031 -0.408357 16 1 0 3.011167 -1.312824 -0.148452 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8633068 1.3408505 1.3227399 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 211.4193456921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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) = -234.611612586 A.U. after 11 cycles Convg = 0.1954D-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 0.000547776 -0.000959577 -0.000246138 2 1 0.000530869 -0.000032186 -0.000319302 3 1 0.000348663 -0.000287156 -0.000043922 4 6 0.000940467 0.001778657 -0.000346441 5 1 -0.000666856 0.000004245 0.000373140 6 6 -0.001029919 -0.001714862 0.002961813 7 1 -0.000041532 0.000276654 -0.000764412 8 1 0.000191325 0.000439337 -0.000371543 9 6 0.001029919 0.001714862 -0.002961813 10 1 -0.000191325 -0.000439337 0.000371543 11 1 0.000041532 -0.000276654 0.000764412 12 6 -0.000940467 -0.001778657 0.000346441 13 1 0.000666856 -0.000004245 -0.000373140 14 6 -0.000547776 0.000959577 0.000246138 15 1 -0.000530869 0.000032186 0.000319302 16 1 -0.000348663 0.000287156 0.000043922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002961813 RMS 0.000922595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001973666 RMS 0.000580412 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-03 DEPred=-2.16D-03 R= 9.55D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3624D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05360 0.05418 0.09242 0.09253 Eigenvalues --- 0.12787 0.12805 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21839 0.21956 Eigenvalues --- 0.22001 0.22006 0.27329 0.30868 0.31465 Eigenvalues --- 0.34861 0.35332 0.35393 0.35426 0.36367 Eigenvalues --- 0.36371 0.36648 0.36698 0.36807 0.37725 Eigenvalues --- 0.62900 0.670951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.76410250D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01854. Iteration 1 RMS(Cart)= 0.00873399 RMS(Int)= 0.00003326 Iteration 2 RMS(Cart)= 0.00004547 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 ClnCor: largest displacement from symmetrization is 1.38D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R2 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05755 R3 2.52252 -0.00197 -0.00066 -0.00171 -0.00236 2.52016 R4 2.06297 0.00001 -0.00052 0.00110 0.00059 2.06355 R5 2.84970 -0.00184 0.00003 -0.00579 -0.00576 2.84394 R6 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R7 2.07291 0.00044 -0.00043 0.00211 0.00168 2.07460 R8 2.93474 -0.00154 -0.00001 -0.00547 -0.00548 2.92926 R9 2.07291 0.00044 -0.00043 0.00211 0.00168 2.07460 R10 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R11 2.84970 -0.00184 0.00003 -0.00579 -0.00576 2.84394 R12 2.06297 0.00001 -0.00052 0.00110 0.00059 2.06355 R13 2.52252 -0.00197 -0.00066 -0.00171 -0.00236 2.52016 R14 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R15 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05755 A1 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 A2 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A3 2.12472 -0.00026 0.00003 -0.00164 -0.00162 2.12311 A4 2.08342 -0.00076 0.00010 -0.00486 -0.00476 2.07866 A5 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A6 2.01427 0.00077 0.00003 0.00466 0.00469 2.01896 A7 1.91880 -0.00021 0.00001 -0.00110 -0.00109 1.91771 A8 1.91491 0.00003 0.00008 0.00122 0.00130 1.91621 A9 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96275 A10 1.87035 -0.00024 0.00018 -0.00539 -0.00521 1.86514 A11 1.88596 0.00012 0.00009 0.00117 0.00126 1.88722 A12 1.91179 -0.00009 -0.00005 0.00032 0.00027 1.91205 A13 1.91179 -0.00009 -0.00005 0.00032 0.00027 1.91205 A14 1.88596 0.00012 0.00009 0.00117 0.00126 1.88722 A15 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96275 A16 1.87035 -0.00024 0.00018 -0.00539 -0.00521 1.86514 A17 1.91491 0.00003 0.00008 0.00122 0.00130 1.91621 A18 1.91880 -0.00021 0.00001 -0.00110 -0.00109 1.91771 A19 2.01427 0.00077 0.00003 0.00466 0.00469 2.01896 A20 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A21 2.08342 -0.00076 0.00010 -0.00486 -0.00476 2.07866 A22 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A23 2.12472 -0.00026 0.00003 -0.00164 -0.00162 2.12311 A24 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 D1 -0.00309 -0.00010 0.00000 -0.00246 -0.00247 -0.00556 D2 -3.12271 -0.00017 -0.00006 -0.00583 -0.00588 -3.12859 D3 -3.14123 -0.00001 0.00000 0.00033 0.00032 -3.14091 D4 0.02234 -0.00008 -0.00006 -0.00304 -0.00309 0.01924 D5 -2.17030 0.00035 -0.00029 0.02032 0.02003 -2.15026 D6 -0.11760 -0.00005 -0.00001 0.01382 0.01382 -0.10378 D7 2.01271 0.00010 -0.00021 0.01738 0.01717 2.02988 D8 0.99250 0.00029 -0.00034 0.01718 0.01683 1.00933 D9 3.04520 -0.00010 -0.00007 0.01068 0.01061 3.05581 D10 -1.10768 0.00004 -0.00027 0.01423 0.01396 -1.09372 D11 1.00951 -0.00022 0.00013 -0.00405 -0.00392 1.00559 D12 -1.02250 0.00005 -0.00011 0.00154 0.00144 -1.02106 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.10958 -0.00027 0.00024 -0.00560 -0.00536 -1.11494 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02250 -0.00005 0.00011 -0.00154 -0.00144 1.02106 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.10958 0.00027 -0.00024 0.00560 0.00536 1.11494 D19 -1.00951 0.00022 -0.00013 0.00405 0.00392 -1.00559 D20 1.10768 -0.00004 0.00027 -0.01423 -0.01396 1.09372 D21 -2.01271 -0.00010 0.00021 -0.01738 -0.01717 -2.02988 D22 -3.04520 0.00010 0.00007 -0.01068 -0.01061 -3.05581 D23 0.11760 0.00005 0.00001 -0.01382 -0.01382 0.10378 D24 -0.99250 -0.00029 0.00034 -0.01718 -0.01683 -1.00933 D25 2.17030 -0.00035 0.00029 -0.02032 -0.02003 2.15026 D26 3.12271 0.00017 0.00006 0.00583 0.00588 3.12859 D27 -0.02234 0.00008 0.00006 0.00304 0.00309 -0.01924 D28 0.00309 0.00010 0.00000 0.00246 0.00247 0.00556 D29 3.14123 0.00001 0.00000 -0.00033 -0.00032 3.14091 Item Value Threshold Converged? Maximum Force 0.001974 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.025147 0.001800 NO RMS Displacement 0.008735 0.001200 NO Predicted change in Energy=-5.042374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987708 0.224044 0.142734 2 1 0 -3.914947 -0.281182 0.401647 3 1 0 -3.013588 1.312541 0.139232 4 6 0 -1.878217 -0.450442 -0.161594 5 1 0 -1.899169 -1.542110 -0.145610 6 6 0 -0.553875 0.171278 -0.514379 7 1 0 -0.225502 -0.183666 -1.501532 8 1 0 -0.662724 1.261224 -0.587848 9 6 0 0.553875 -0.171278 0.514379 10 1 0 0.662724 -1.261224 0.587848 11 1 0 0.225502 0.183666 1.501532 12 6 0 1.878217 0.450442 0.161594 13 1 0 1.899169 1.542110 0.145610 14 6 0 2.987708 -0.224044 -0.142734 15 1 0 3.914947 0.281182 -0.401647 16 1 0 3.013588 -1.312541 -0.139232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087226 0.000000 3 H 1.088810 1.849665 0.000000 4 C 1.333611 2.119943 2.118413 0.000000 5 H 2.094602 2.439833 3.077677 1.091986 0.000000 6 C 2.521533 3.512923 2.789243 1.504950 2.209413 7 H 3.240312 4.152541 3.564291 2.144311 2.546577 8 H 2.648593 3.732970 2.461268 2.142175 3.095651 9 C 3.582905 4.471594 3.881913 2.539673 2.886554 10 H 3.966082 4.685106 4.510077 2.770453 2.679582 11 H 3.488937 4.309194 3.690789 2.755670 3.194622 12 C 4.871225 5.844111 4.967240 3.876446 4.281738 13 H 5.061510 6.098680 4.918123 4.281738 4.901490 14 C 5.998990 6.924324 6.201303 4.871225 5.061510 15 H 6.924324 7.891056 7.025727 5.844111 6.098680 16 H 6.201303 7.025727 6.579928 4.967240 4.918123 6 7 8 9 10 6 C 0.000000 7 H 1.099220 0.000000 8 H 1.097829 1.764565 0.000000 9 C 1.550097 2.161361 2.178780 0.000000 10 H 2.178780 2.513083 3.082502 1.097829 0.000000 11 H 2.161361 3.058878 2.513083 1.099220 1.764565 12 C 2.539673 2.755670 2.770453 1.504950 2.142175 13 H 2.886554 3.194622 2.679582 2.209413 3.095651 14 C 3.582905 3.488937 3.966082 2.521533 2.648593 15 H 4.471594 4.309194 4.685106 3.512923 3.732970 16 H 3.881913 3.690789 4.510077 2.789243 2.461268 11 12 13 14 15 11 H 0.000000 12 C 2.144311 0.000000 13 H 2.546577 1.091986 0.000000 14 C 3.240312 1.333611 2.094602 0.000000 15 H 4.152541 2.119943 2.439833 1.087226 0.000000 16 H 3.564291 2.118413 3.077677 1.088810 1.849665 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 -2.987708 0.224044 0.142734 2 1 0 -3.914947 -0.281182 0.401647 3 1 0 -3.013588 1.312541 0.139232 4 6 0 -1.878217 -0.450442 -0.161594 5 1 0 -1.899169 -1.542110 -0.145610 6 6 0 -0.553875 0.171278 -0.514379 7 1 0 -0.225502 -0.183666 -1.501532 8 1 0 -0.662724 1.261224 -0.587848 9 6 0 0.553875 -0.171278 0.514379 10 1 0 0.662724 -1.261224 0.587848 11 1 0 0.225502 0.183666 1.501532 12 6 0 1.878217 0.450442 0.161594 13 1 0 1.899169 1.542110 0.145610 14 6 0 2.987708 -0.224044 -0.142734 15 1 0 3.914947 0.281182 -0.401647 16 1 0 3.013588 -1.312541 -0.139232 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0028592 1.3411257 1.3222666 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 211.5717405706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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) = -234.611679221 A.U. after 9 cycles Convg = 0.7317D-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 -0.000275867 -0.000057208 -0.000121143 2 1 0.000230602 0.000049214 -0.000102081 3 1 0.000071264 -0.000189194 0.000048296 4 6 0.000288749 0.000292464 -0.000187237 5 1 -0.000114410 0.000135055 0.000177796 6 6 -0.000120729 -0.000549215 0.000954690 7 1 -0.000046273 0.000183606 -0.000193002 8 1 0.000020040 -0.000013861 -0.000095540 9 6 0.000120729 0.000549215 -0.000954690 10 1 -0.000020040 0.000013861 0.000095540 11 1 0.000046273 -0.000183606 0.000193002 12 6 -0.000288749 -0.000292464 0.000187237 13 1 0.000114410 -0.000135055 -0.000177796 14 6 0.000275867 0.000057208 0.000121143 15 1 -0.000230602 -0.000049214 0.000102081 16 1 -0.000071264 0.000189194 -0.000048296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954690 RMS 0.000272386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000402827 RMS 0.000140569 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= -6.66D-05 DEPred=-5.04D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 5.89D-02 DXNew= 5.6549D-01 1.7663D-01 Trust test= 1.32D+00 RLast= 5.89D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00475 0.00649 0.01703 0.01707 Eigenvalues --- 0.03147 0.03198 0.03198 0.03220 0.04059 Eigenvalues --- 0.04060 0.04987 0.05406 0.09173 0.09291 Eigenvalues --- 0.12813 0.12880 0.15551 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21294 0.21948 Eigenvalues --- 0.22000 0.22037 0.27182 0.31465 0.31838 Eigenvalues --- 0.35055 0.35332 0.35426 0.35479 0.36367 Eigenvalues --- 0.36431 0.36648 0.36712 0.36807 0.37323 Eigenvalues --- 0.62900 0.681601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.63697123D-06. DIIS coeffs: 1.50248 -0.50248 Iteration 1 RMS(Cart)= 0.01127325 RMS(Int)= 0.00004519 Iteration 2 RMS(Cart)= 0.00006375 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 ClnCor: largest displacement from symmetrization is 2.33D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R2 2.05755 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 R3 2.52016 -0.00016 -0.00119 0.00085 -0.00033 2.51983 R4 2.06355 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R5 2.84394 -0.00031 -0.00289 0.00052 -0.00237 2.84157 R6 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07824 R7 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R8 2.92926 -0.00040 -0.00276 -0.00028 -0.00304 2.92622 R9 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R10 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07824 R11 2.84394 -0.00031 -0.00289 0.00052 -0.00237 2.84157 R12 2.06355 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R13 2.52016 -0.00016 -0.00119 0.00085 -0.00033 2.51983 R14 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R15 2.05755 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 A1 2.03203 0.00008 0.00135 -0.00016 0.00120 2.03323 A2 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A3 2.12311 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A4 2.07866 -0.00024 -0.00239 -0.00045 -0.00284 2.07582 A5 2.18543 0.00015 0.00006 0.00106 0.00112 2.18655 A6 2.01896 0.00009 0.00236 -0.00061 0.00174 2.02071 A7 1.91771 -0.00010 -0.00055 -0.00012 -0.00068 1.91704 A8 1.91621 -0.00012 0.00065 -0.00106 -0.00042 1.91579 A9 1.96275 0.00033 0.00154 0.00214 0.00367 1.96643 A10 1.86514 -0.00006 -0.00262 -0.00136 -0.00398 1.86116 A11 1.88722 -0.00004 0.00063 -0.00016 0.00047 1.88769 A12 1.91205 -0.00003 0.00013 0.00040 0.00053 1.91259 A13 1.91205 -0.00003 0.00013 0.00040 0.00053 1.91259 A14 1.88722 -0.00004 0.00063 -0.00016 0.00047 1.88769 A15 1.96275 0.00033 0.00154 0.00214 0.00367 1.96643 A16 1.86514 -0.00006 -0.00262 -0.00136 -0.00398 1.86116 A17 1.91621 -0.00012 0.00065 -0.00106 -0.00042 1.91579 A18 1.91771 -0.00010 -0.00055 -0.00012 -0.00068 1.91704 A19 2.01896 0.00009 0.00236 -0.00061 0.00174 2.02071 A20 2.18543 0.00015 0.00006 0.00106 0.00112 2.18655 A21 2.07866 -0.00024 -0.00239 -0.00045 -0.00284 2.07582 A22 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A23 2.12311 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A24 2.03203 0.00008 0.00135 -0.00016 0.00120 2.03323 D1 -0.00556 -0.00002 -0.00124 0.00035 -0.00089 -0.00646 D2 -3.12859 -0.00004 -0.00296 0.00005 -0.00290 -3.13150 D3 -3.14091 -0.00005 0.00016 -0.00201 -0.00186 3.14042 D4 0.01924 -0.00007 -0.00156 -0.00231 -0.00386 0.01538 D5 -2.15026 0.00019 0.01007 0.01370 0.02377 -2.12649 D6 -0.10378 -0.00002 0.00694 0.01135 0.01829 -0.08549 D7 2.02988 0.00009 0.00863 0.01257 0.02121 2.05108 D8 1.00933 0.00017 0.00846 0.01341 0.02186 1.03119 D9 3.05581 -0.00004 0.00533 0.01105 0.01638 3.07219 D10 -1.09372 0.00007 0.00702 0.01228 0.01930 -1.07442 D11 1.00559 -0.00006 -0.00197 -0.00039 -0.00236 1.00322 D12 -1.02106 0.00006 0.00072 0.00110 0.00182 -1.01924 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11494 -0.00011 -0.00269 -0.00149 -0.00418 -1.11913 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02106 -0.00006 -0.00072 -0.00110 -0.00182 1.01924 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11494 0.00011 0.00269 0.00149 0.00418 1.11913 D19 -1.00559 0.00006 0.00197 0.00039 0.00236 -1.00322 D20 1.09372 -0.00007 -0.00702 -0.01228 -0.01930 1.07442 D21 -2.02988 -0.00009 -0.00863 -0.01257 -0.02121 -2.05108 D22 -3.05581 0.00004 -0.00533 -0.01105 -0.01638 -3.07219 D23 0.10378 0.00002 -0.00694 -0.01135 -0.01829 0.08549 D24 -1.00933 -0.00017 -0.00846 -0.01341 -0.02186 -1.03119 D25 2.15026 -0.00019 -0.01007 -0.01370 -0.02377 2.12649 D26 3.12859 0.00004 0.00296 -0.00005 0.00290 3.13150 D27 -0.01924 0.00007 0.00156 0.00231 0.00386 -0.01538 D28 0.00556 0.00002 0.00124 -0.00035 0.00089 0.00646 D29 3.14091 0.00005 -0.00016 0.00201 0.00186 -3.14042 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.030855 0.001800 NO RMS Displacement 0.011266 0.001200 NO Predicted change in Energy=-1.624792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993458 0.224608 0.138396 2 1 0 -3.919376 -0.282909 0.395733 3 1 0 -3.022900 1.312690 0.127474 4 6 0 -1.879795 -0.447571 -0.154825 5 1 0 -1.899287 -1.539014 -0.129283 6 6 0 -0.557330 0.174757 -0.508230 7 1 0 -0.235868 -0.170684 -1.501604 8 1 0 -0.666070 1.265416 -0.574647 9 6 0 0.557330 -0.174757 0.508230 10 1 0 0.666070 -1.265416 0.574647 11 1 0 0.235868 0.170684 1.501604 12 6 0 1.879795 0.447571 0.154825 13 1 0 1.899287 1.539014 0.129283 14 6 0 2.993458 -0.224608 -0.138396 15 1 0 3.919376 0.282909 -0.395733 16 1 0 3.022900 -1.312690 -0.127474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086794 0.000000 3 H 1.088535 1.849748 0.000000 4 C 1.333435 2.118990 2.117758 0.000000 5 H 2.092660 2.436021 3.075816 1.091916 0.000000 6 C 2.520978 3.511404 2.788915 1.503696 2.209403 7 H 3.232670 4.144962 3.552723 2.143123 2.553929 8 H 2.647346 3.731346 2.459645 2.140958 3.095803 9 C 3.592264 4.479425 3.895577 2.540403 2.881420 10 H 3.975252 4.692936 4.522731 2.771720 2.674216 11 H 3.505679 4.323743 3.716447 2.757177 3.184611 12 C 4.878378 5.849959 4.978514 3.877070 4.278866 13 H 5.066230 6.103051 4.927388 4.278866 4.895944 14 C 6.010122 6.933683 6.215347 4.878378 5.066230 15 H 6.933683 7.898898 7.037712 5.849959 6.103051 16 H 6.215347 7.037712 6.596159 4.978514 4.927388 6 7 8 9 10 6 C 0.000000 7 H 1.099755 0.000000 8 H 1.098076 1.762586 0.000000 9 C 1.548489 2.160697 2.177942 0.000000 10 H 2.177942 2.514508 3.082302 1.098076 0.000000 11 H 2.160697 3.059139 2.514508 1.099755 1.762586 12 C 2.540403 2.757177 2.771720 1.503696 2.140958 13 H 2.881420 3.184611 2.674216 2.209403 3.095803 14 C 3.592264 3.505679 3.975252 2.520978 2.647346 15 H 4.479425 4.323743 4.692936 3.511404 3.731346 16 H 3.895577 3.716447 4.522731 2.788915 2.459645 11 12 13 14 15 11 H 0.000000 12 C 2.143123 0.000000 13 H 2.553929 1.091916 0.000000 14 C 3.232670 1.333435 2.092660 0.000000 15 H 4.144962 2.118990 2.436021 1.086794 0.000000 16 H 3.552723 2.117758 3.075816 1.088535 1.849748 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 -2.993458 0.224608 0.138396 2 1 0 -3.919376 -0.282909 0.395733 3 1 0 -3.022900 1.312690 0.127474 4 6 0 -1.879795 -0.447571 -0.154825 5 1 0 -1.899287 -1.539014 -0.129283 6 6 0 -0.557330 0.174757 -0.508230 7 1 0 -0.235868 -0.170684 -1.501604 8 1 0 -0.666070 1.265416 -0.574647 9 6 0 0.557330 -0.174757 0.508230 10 1 0 0.666070 -1.265416 0.574647 11 1 0 0.235868 0.170684 1.501604 12 6 0 1.879795 0.447571 0.154825 13 1 0 1.899287 1.539014 0.129283 14 6 0 2.993458 -0.224608 -0.138396 15 1 0 3.919376 0.282909 -0.395733 16 1 0 3.022900 -1.312690 -0.127474 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1655579 1.3376792 1.3180062 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 211.5521780122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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) = -234.611698317 A.U. after 9 cycles Convg = 0.6269D-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 -0.000032338 0.000150522 -0.000070062 2 1 -0.000038185 -0.000000759 -0.000021902 3 1 -0.000048200 -0.000001130 0.000030938 4 6 -0.000187586 -0.000243283 0.000138913 5 1 0.000112594 0.000029094 0.000014025 6 6 0.000320317 0.000218415 -0.000246789 7 1 -0.000064911 0.000003089 0.000045499 8 1 -0.000021629 -0.000064409 0.000080812 9 6 -0.000320317 -0.000218415 0.000246789 10 1 0.000021629 0.000064409 -0.000080812 11 1 0.000064911 -0.000003089 -0.000045499 12 6 0.000187586 0.000243283 -0.000138913 13 1 -0.000112594 -0.000029094 -0.000014025 14 6 0.000032338 -0.000150522 0.000070062 15 1 0.000038185 0.000000759 0.000021902 16 1 0.000048200 0.000001130 -0.000030938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320317 RMS 0.000127455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000224093 RMS 0.000062831 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= -1.91D-05 DEPred=-1.62D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 7.18D-02 DXNew= 5.6549D-01 2.1549D-01 Trust test= 1.18D+00 RLast= 7.18D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00323 0.00649 0.01693 0.01704 Eigenvalues --- 0.03128 0.03198 0.03198 0.03222 0.04029 Eigenvalues --- 0.04031 0.05394 0.05427 0.09189 0.09333 Eigenvalues --- 0.12841 0.12907 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16893 0.21790 0.21943 Eigenvalues --- 0.22000 0.22045 0.27216 0.31465 0.33648 Eigenvalues --- 0.35283 0.35332 0.35426 0.35803 0.36367 Eigenvalues --- 0.36521 0.36648 0.36752 0.36807 0.37485 Eigenvalues --- 0.62900 0.695791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.89613667D-07. DIIS coeffs: 1.36342 -0.48455 0.12113 Iteration 1 RMS(Cart)= 0.00605706 RMS(Int)= 0.00001226 Iteration 2 RMS(Cart)= 0.00001809 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 ClnCor: largest displacement from symmetrization is 7.07D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R2 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R3 2.51983 0.00016 0.00017 -0.00004 0.00013 2.51996 R4 2.06342 -0.00003 -0.00012 0.00009 -0.00003 2.06339 R5 2.84157 0.00022 -0.00016 0.00036 0.00019 2.84177 R6 2.07824 -0.00006 0.00011 -0.00003 0.00008 2.07832 R7 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R8 2.92622 0.00000 -0.00044 -0.00035 -0.00079 2.92543 R9 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R10 2.07824 -0.00006 0.00011 -0.00003 0.00008 2.07832 R11 2.84157 0.00022 -0.00016 0.00036 0.00019 2.84177 R12 2.06342 -0.00003 -0.00012 0.00009 -0.00003 2.06339 R13 2.51983 0.00016 0.00017 -0.00004 0.00013 2.51996 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R15 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 A1 2.03323 -0.00005 0.00011 -0.00014 -0.00004 2.03319 A2 2.12729 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A3 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A4 2.07582 0.00011 -0.00046 0.00065 0.00020 2.07601 A5 2.18655 0.00000 0.00039 -0.00028 0.00011 2.18667 A6 2.02071 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A7 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A8 1.91579 -0.00001 -0.00031 0.00009 -0.00022 1.91557 A9 1.96643 -0.00004 0.00096 -0.00075 0.00022 1.96664 A10 1.86116 0.00002 -0.00081 0.00068 -0.00014 1.86102 A11 1.88769 0.00003 0.00002 0.00039 0.00041 1.88810 A12 1.91259 0.00002 0.00016 0.00012 0.00028 1.91287 A13 1.91259 0.00002 0.00016 0.00012 0.00028 1.91287 A14 1.88769 0.00003 0.00002 0.00039 0.00041 1.88810 A15 1.96643 -0.00004 0.00096 -0.00075 0.00022 1.96664 A16 1.86116 0.00002 -0.00081 0.00068 -0.00014 1.86102 A17 1.91579 -0.00001 -0.00031 0.00009 -0.00022 1.91557 A18 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A19 2.02071 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A20 2.18655 0.00000 0.00039 -0.00028 0.00011 2.18667 A21 2.07582 0.00011 -0.00046 0.00065 0.00020 2.07601 A22 2.12729 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A23 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A24 2.03323 -0.00005 0.00011 -0.00014 -0.00004 2.03319 D1 -0.00646 -0.00001 -0.00003 -0.00033 -0.00036 -0.00682 D2 -3.13150 -0.00003 -0.00034 -0.00229 -0.00264 -3.13413 D3 3.14042 0.00000 -0.00071 0.00083 0.00012 3.14054 D4 0.01538 -0.00003 -0.00103 -0.00112 -0.00215 0.01323 D5 -2.12649 0.00004 0.00621 0.00596 0.01218 -2.11431 D6 -0.08549 0.00005 0.00497 0.00657 0.01155 -0.07394 D7 2.05108 0.00005 0.00563 0.00627 0.01190 2.06298 D8 1.03119 0.00002 0.00591 0.00405 0.00996 1.04115 D9 3.07219 0.00003 0.00467 0.00466 0.00933 3.08152 D10 -1.07442 0.00002 0.00532 0.00436 0.00968 -1.06474 D11 1.00322 0.00002 -0.00038 0.00031 -0.00007 1.00315 D12 -1.01924 -0.00003 0.00049 -0.00077 -0.00029 -1.01953 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11913 0.00005 -0.00087 0.00109 0.00022 -1.11891 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01924 0.00003 -0.00049 0.00077 0.00029 1.01953 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11913 -0.00005 0.00087 -0.00109 -0.00022 1.11891 D19 -1.00322 -0.00002 0.00038 -0.00031 0.00007 -1.00315 D20 1.07442 -0.00002 -0.00532 -0.00436 -0.00968 1.06474 D21 -2.05108 -0.00005 -0.00563 -0.00627 -0.01190 -2.06298 D22 -3.07219 -0.00003 -0.00467 -0.00466 -0.00933 -3.08152 D23 0.08549 -0.00005 -0.00497 -0.00657 -0.01155 0.07394 D24 -1.03119 -0.00002 -0.00591 -0.00405 -0.00996 -1.04115 D25 2.12649 -0.00004 -0.00621 -0.00596 -0.01218 2.11431 D26 3.13150 0.00003 0.00034 0.00229 0.00264 3.13413 D27 -0.01538 0.00003 0.00103 0.00112 0.00215 -0.01323 D28 0.00646 0.00001 0.00003 0.00033 0.00036 0.00682 D29 -3.14042 0.00000 0.00071 -0.00083 -0.00012 -3.14054 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.015987 0.001800 NO RMS Displacement 0.006055 0.001200 NO Predicted change in Energy=-2.418804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996415 0.225075 0.136408 2 1 0 -3.922038 -0.283484 0.392711 3 1 0 -3.028321 1.313009 0.120914 4 6 0 -1.880529 -0.446175 -0.150740 5 1 0 -1.897784 -1.537526 -0.120823 6 6 0 -0.558770 0.177127 -0.505502 7 1 0 -0.241184 -0.164208 -1.501588 8 1 0 -0.667501 1.268056 -0.567060 9 6 0 0.558770 -0.177127 0.505502 10 1 0 0.667501 -1.268056 0.567060 11 1 0 0.241184 0.164208 1.501588 12 6 0 1.880529 0.446175 0.150740 13 1 0 1.897784 1.537526 0.120823 14 6 0 2.996415 -0.225075 -0.136408 15 1 0 3.922038 0.283484 -0.392711 16 1 0 3.028321 -1.313009 -0.120914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086785 0.000000 3 H 1.088512 1.849700 0.000000 4 C 1.333503 2.118860 2.118006 0.000000 5 H 2.092825 2.435969 3.076052 1.091898 0.000000 6 C 2.521202 3.511484 2.789499 1.503798 2.209292 7 H 3.228912 4.141411 3.547226 2.142837 2.556725 8 H 2.646982 3.731011 2.459430 2.140874 3.095805 9 C 3.596850 4.483489 3.903285 2.540318 2.877086 10 H 3.979847 4.697196 4.529905 2.771855 2.669548 11 H 3.514180 4.331564 3.730370 2.757610 3.178568 12 C 4.881974 5.853267 4.984887 3.877206 4.276034 13 H 5.067145 6.104124 4.931219 4.276034 4.890877 14 C 6.015901 6.938902 6.223291 4.881974 5.067145 15 H 6.938902 7.903662 7.044943 5.853267 6.104124 16 H 6.223291 7.044943 6.605858 4.984887 4.931219 6 7 8 9 10 6 C 0.000000 7 H 1.099799 0.000000 8 H 1.098061 1.762517 0.000000 9 C 1.548069 2.160671 2.177770 0.000000 10 H 2.177770 2.514655 3.082259 1.098061 0.000000 11 H 2.160671 3.059346 2.514655 1.099799 1.762517 12 C 2.540318 2.757610 2.771855 1.503798 2.140874 13 H 2.877086 3.178568 2.669548 2.209292 3.095805 14 C 3.596850 3.514180 3.979847 2.521202 2.646982 15 H 4.483489 4.331564 4.697196 3.511484 3.731011 16 H 3.903285 3.730370 4.529905 2.789499 2.459430 11 12 13 14 15 11 H 0.000000 12 C 2.142837 0.000000 13 H 2.556725 1.091898 0.000000 14 C 3.228912 1.333503 2.092825 0.000000 15 H 4.141411 2.118860 2.435969 1.086785 0.000000 16 H 3.547226 2.118006 3.076052 1.088512 1.849700 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 -2.996415 0.225075 0.136408 2 1 0 -3.922038 -0.283484 0.392711 3 1 0 -3.028321 1.313009 0.120914 4 6 0 -1.880529 -0.446175 -0.150740 5 1 0 -1.897784 -1.537526 -0.120823 6 6 0 -0.558770 0.177127 -0.505502 7 1 0 -0.241184 -0.164208 -1.501588 8 1 0 -0.667501 1.268056 -0.567060 9 6 0 0.558770 -0.177127 0.505502 10 1 0 0.667501 -1.268056 0.567060 11 1 0 0.241184 0.164208 1.501588 12 6 0 1.880529 0.446175 0.150740 13 1 0 1.897784 1.537526 0.120823 14 6 0 2.996415 -0.225075 -0.136408 15 1 0 3.922038 0.283484 -0.392711 16 1 0 3.028321 -1.313009 -0.120914 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2390709 1.3359571 1.3158047 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 211.5194735104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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) = -234.611701935 A.U. after 8 cycles Convg = 0.4974D-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 0.000030531 0.000046291 -0.000065794 2 1 -0.000042956 0.000006048 0.000021319 3 1 -0.000025073 0.000005004 0.000021170 4 6 -0.000225593 -0.000128310 0.000048051 5 1 0.000081251 0.000015202 0.000003994 6 6 0.000180958 0.000185933 -0.000222512 7 1 -0.000032407 -0.000013858 0.000053127 8 1 -0.000015460 -0.000050339 0.000059084 9 6 -0.000180958 -0.000185933 0.000222512 10 1 0.000015460 0.000050339 -0.000059084 11 1 0.000032407 0.000013858 -0.000053127 12 6 0.000225593 0.000128310 -0.000048051 13 1 -0.000081251 -0.000015202 -0.000003994 14 6 -0.000030531 -0.000046291 0.000065794 15 1 0.000042956 -0.000006048 -0.000021319 16 1 0.000025073 -0.000005004 -0.000021170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225593 RMS 0.000094541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000194528 RMS 0.000046158 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= -3.62D-06 DEPred=-2.42D-06 R= 1.50D+00 SS= 1.41D+00 RLast= 3.79D-02 DXNew= 5.6549D-01 1.1356D-01 Trust test= 1.50D+00 RLast= 3.79D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00228 0.00230 0.00649 0.01704 0.01749 Eigenvalues --- 0.03143 0.03198 0.03198 0.03296 0.04027 Eigenvalues --- 0.04029 0.05339 0.05392 0.09193 0.09337 Eigenvalues --- 0.12843 0.12905 0.15977 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16182 0.21773 0.21943 Eigenvalues --- 0.22000 0.22074 0.27555 0.31465 0.32536 Eigenvalues --- 0.35115 0.35332 0.35426 0.35453 0.36367 Eigenvalues --- 0.36417 0.36648 0.36707 0.36807 0.37807 Eigenvalues --- 0.62900 0.685091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.25750579D-07. DIIS coeffs: 1.50940 -0.46148 -0.15645 0.10853 Iteration 1 RMS(Cart)= 0.00308292 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 7.24D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R2 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R3 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R4 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R5 2.84177 0.00019 0.00061 0.00013 0.00074 2.84251 R6 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R7 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R8 2.92543 0.00009 0.00005 0.00010 0.00014 2.92557 R9 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R10 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R11 2.84177 0.00019 0.00061 0.00013 0.00074 2.84251 R12 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R14 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R15 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 A1 2.03319 -0.00004 -0.00025 -0.00002 -0.00027 2.03292 A2 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A3 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A4 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A5 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18666 A6 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A7 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A8 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A9 1.96664 -0.00001 -0.00005 -0.00010 -0.00014 1.96650 A10 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A11 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A12 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A13 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A14 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A15 1.96664 -0.00001 -0.00005 -0.00010 -0.00014 1.96650 A16 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A17 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A18 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A19 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A20 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18666 A21 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A22 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A23 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A24 2.03319 -0.00004 -0.00025 -0.00002 -0.00027 2.03292 D1 -0.00682 0.00001 0.00004 0.00007 0.00011 -0.00671 D2 -3.13413 0.00002 -0.00084 0.00099 0.00015 -3.13398 D3 3.14054 -0.00002 -0.00006 -0.00074 -0.00080 3.13974 D4 0.01323 -0.00001 -0.00095 0.00018 -0.00076 0.01246 D5 -2.11431 0.00000 0.00517 0.00037 0.00554 -2.10877 D6 -0.07394 0.00002 0.00526 0.00057 0.00583 -0.06811 D7 2.06298 0.00001 0.00521 0.00051 0.00572 2.06870 D8 1.04115 0.00001 0.00429 0.00127 0.00557 1.04672 D9 3.08152 0.00003 0.00439 0.00147 0.00586 3.08739 D10 -1.06474 0.00002 0.00434 0.00141 0.00575 -1.05899 D11 1.00315 0.00002 0.00028 0.00002 0.00029 1.00345 D12 -1.01953 -0.00002 -0.00021 -0.00030 -0.00052 -1.02004 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11891 0.00003 0.00049 0.00032 0.00081 -1.11810 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01953 0.00002 0.00021 0.00030 0.00052 1.02004 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11891 -0.00003 -0.00049 -0.00032 -0.00081 1.11810 D19 -1.00315 -0.00002 -0.00028 -0.00002 -0.00029 -1.00345 D20 1.06474 -0.00002 -0.00434 -0.00141 -0.00575 1.05899 D21 -2.06298 -0.00001 -0.00521 -0.00051 -0.00572 -2.06870 D22 -3.08152 -0.00003 -0.00439 -0.00147 -0.00586 -3.08739 D23 0.07394 -0.00002 -0.00526 -0.00057 -0.00583 0.06811 D24 -1.04115 -0.00001 -0.00429 -0.00127 -0.00557 -1.04672 D25 2.11431 0.00000 -0.00517 -0.00037 -0.00554 2.10877 D26 3.13413 -0.00002 0.00084 -0.00099 -0.00015 3.13398 D27 -0.01323 0.00001 0.00095 -0.00018 0.00076 -0.01246 D28 0.00682 -0.00001 -0.00004 -0.00007 -0.00011 0.00671 D29 -3.14054 0.00002 0.00006 0.00074 0.00080 -3.13974 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008124 0.001800 NO RMS Displacement 0.003083 0.001200 NO Predicted change in Energy=-7.483584D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998068 0.225285 0.135081 2 1 0 -3.923421 -0.283597 0.391975 3 1 0 -3.031216 1.313144 0.117410 4 6 0 -1.881138 -0.445480 -0.149185 5 1 0 -1.896552 -1.536749 -0.116524 6 6 0 -0.559382 0.178522 -0.504390 7 1 0 -0.243578 -0.160903 -1.501608 8 1 0 -0.668138 1.269514 -0.563038 9 6 0 0.559382 -0.178522 0.504390 10 1 0 0.668138 -1.269514 0.563038 11 1 0 0.243578 0.160903 1.501608 12 6 0 1.881138 0.445480 0.149185 13 1 0 1.896552 1.536749 0.116524 14 6 0 2.998068 -0.225285 -0.135081 15 1 0 3.923421 0.283597 -0.391975 16 1 0 3.031216 -1.313144 -0.117410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086846 0.000000 3 H 1.088507 1.849594 0.000000 4 C 1.333517 2.118957 2.118139 0.000000 5 H 2.093181 2.436628 3.076375 1.091866 0.000000 6 C 2.521567 3.511948 2.789976 1.504190 2.209212 7 H 3.227245 4.140284 3.544709 2.142810 2.558073 8 H 2.646953 3.731095 2.459482 2.140992 3.095721 9 C 3.599292 4.485443 3.907329 2.540584 2.874357 10 H 3.982291 4.699330 4.533644 2.772201 2.666618 11 H 3.518496 4.335060 3.737371 2.758122 3.174985 12 C 4.884192 5.855203 4.988494 3.877828 4.274433 13 H 5.067306 6.104229 4.932839 4.274433 4.887570 14 C 6.019107 6.941772 6.227583 4.884192 5.067306 15 H 6.941772 7.906277 7.048859 5.855203 6.104229 16 H 6.227583 7.048859 6.611023 4.988494 4.932839 6 7 8 9 10 6 C 0.000000 7 H 1.099721 0.000000 8 H 1.097967 1.762741 0.000000 9 C 1.548144 2.160806 2.177847 0.000000 10 H 2.177847 2.514560 3.082263 1.097967 0.000000 11 H 2.160806 3.059443 2.514560 1.099721 1.762741 12 C 2.540584 2.758122 2.772201 1.504190 2.140992 13 H 2.874357 3.174985 2.666618 2.209212 3.095721 14 C 3.599292 3.518496 3.982291 2.521567 2.646953 15 H 4.485443 4.335060 4.699330 3.511948 3.731095 16 H 3.907329 3.737371 4.533644 2.789976 2.459482 11 12 13 14 15 11 H 0.000000 12 C 2.142810 0.000000 13 H 2.558073 1.091866 0.000000 14 C 3.227245 1.333517 2.093181 0.000000 15 H 4.140284 2.118957 2.436628 1.086846 0.000000 16 H 3.544709 2.118139 3.076375 1.088507 1.849594 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 -2.998068 0.225285 0.135081 2 1 0 -3.923421 -0.283597 0.391975 3 1 0 -3.031216 1.313144 0.117410 4 6 0 -1.881138 -0.445480 -0.149185 5 1 0 -1.896552 -1.536749 -0.116524 6 6 0 -0.559382 0.178522 -0.504390 7 1 0 -0.243578 -0.160903 -1.501608 8 1 0 -0.668138 1.269514 -0.563038 9 6 0 0.559382 -0.178522 0.504390 10 1 0 0.668138 -1.269514 0.563038 11 1 0 0.243578 0.160903 1.501608 12 6 0 1.881138 0.445480 0.149185 13 1 0 1.896552 1.536749 0.116524 14 6 0 2.998068 -0.225285 -0.135081 15 1 0 3.923421 0.283597 -0.391975 16 1 0 3.031216 -1.313144 -0.117410 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706125 1.3349194 1.3145437 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 211.4885849012 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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) = -234.611702786 A.U. after 7 cycles Convg = 0.7730D-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 0.000014401 -0.000014251 0.000005823 2 1 -0.000009318 0.000006608 -0.000009528 3 1 -0.000002827 0.000005111 -0.000005256 4 6 -0.000020071 0.000006091 0.000027267 5 1 0.000008124 -0.000002212 -0.000016218 6 6 0.000014300 0.000015735 -0.000036016 7 1 0.000008547 0.000003562 0.000002427 8 1 -0.000001317 -0.000004046 0.000008716 9 6 -0.000014300 -0.000015735 0.000036016 10 1 0.000001317 0.000004046 -0.000008716 11 1 -0.000008547 -0.000003562 -0.000002427 12 6 0.000020071 -0.000006091 -0.000027267 13 1 -0.000008124 0.000002212 0.000016218 14 6 -0.000014401 0.000014251 -0.000005823 15 1 0.000009318 -0.000006608 0.000009528 16 1 0.000002827 -0.000005111 0.000005256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036016 RMS 0.000013197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015389 RMS 0.000006423 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= -8.52D-07 DEPred=-7.48D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.00D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00231 0.00649 0.01705 0.01763 Eigenvalues --- 0.03142 0.03198 0.03198 0.03336 0.04029 Eigenvalues --- 0.04033 0.04854 0.05392 0.09217 0.09336 Eigenvalues --- 0.12841 0.12930 0.14634 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16095 0.21616 0.21944 Eigenvalues --- 0.22000 0.22055 0.27278 0.30156 0.31465 Eigenvalues --- 0.35053 0.35332 0.35417 0.35426 0.36367 Eigenvalues --- 0.36424 0.36648 0.36709 0.36807 0.37866 Eigenvalues --- 0.62900 0.680831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.90316 0.20096 -0.13828 0.03038 0.00378 Iteration 1 RMS(Cart)= 0.00007883 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.69D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R2 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R3 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R5 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R6 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R7 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R8 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R9 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R10 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R11 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R13 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R14 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R15 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 A1 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286 A2 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A3 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A4 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A5 2.18666 0.00000 -0.00003 0.00002 -0.00001 2.18666 A6 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A7 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A8 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A9 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A10 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A11 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A12 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A13 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A14 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A15 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A16 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A17 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A18 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A19 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A20 2.18666 0.00000 -0.00003 0.00002 -0.00001 2.18666 A21 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A22 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A24 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286 D1 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671 D2 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419 D3 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 D4 0.01246 0.00000 -0.00001 0.00005 0.00004 0.01251 D5 -2.10877 0.00000 -0.00016 0.00007 -0.00009 -2.10886 D6 -0.06811 0.00001 -0.00004 0.00009 0.00005 -0.06806 D7 2.06870 0.00000 -0.00010 0.00004 -0.00006 2.06864 D8 1.04672 -0.00001 -0.00031 0.00002 -0.00029 1.04643 D9 3.08739 0.00000 -0.00020 0.00004 -0.00016 3.08723 D10 -1.05899 0.00000 -0.00026 -0.00001 -0.00027 -1.05925 D11 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356 D12 -1.02004 0.00000 -0.00005 0.00008 0.00003 -1.02001 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11810 0.00000 0.00011 -0.00002 0.00009 -1.11802 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02004 0.00000 0.00005 -0.00008 -0.00003 1.02001 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11810 0.00000 -0.00011 0.00002 -0.00009 1.11802 D19 -1.00345 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356 D20 1.05899 0.00000 0.00026 0.00001 0.00027 1.05925 D21 -2.06870 0.00000 0.00010 -0.00004 0.00006 -2.06864 D22 -3.08739 0.00000 0.00020 -0.00004 0.00016 -3.08723 D23 0.06811 -0.00001 0.00004 -0.00009 -0.00005 0.06806 D24 -1.04672 0.00001 0.00031 -0.00002 0.00029 -1.04643 D25 2.10877 0.00000 0.00016 -0.00007 0.00009 2.10886 D26 3.13398 0.00001 0.00017 0.00004 0.00021 3.13419 D27 -0.01246 0.00000 0.00001 -0.00005 -0.00004 -0.01251 D28 0.00671 0.00000 0.00001 -0.00001 0.00000 0.00671 D29 -3.13974 -0.00001 -0.00015 -0.00010 -0.00025 -3.13999 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000217 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.583890D-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) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4777 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8702 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.6515 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9816 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2867 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7271 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7814 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7418 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6721 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6601 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1899 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6058 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6058 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1899 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6721 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6601 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7418 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7814 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7271 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2867 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9816 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8702 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.6515 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4777 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.3842 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.564 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.8938 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.714 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -120.8238 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -3.9023 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.5279 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 59.9727 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 176.8941 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6756 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.4933 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.4441 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.0626 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.4441 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.0626 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4933 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6756 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5279 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.8941 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.9023 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -59.9727 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.8238 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.564 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.714 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.3842 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.8938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998068 0.225285 0.135081 2 1 0 -3.923421 -0.283597 0.391975 3 1 0 -3.031216 1.313144 0.117410 4 6 0 -1.881138 -0.445480 -0.149185 5 1 0 -1.896552 -1.536749 -0.116524 6 6 0 -0.559382 0.178522 -0.504390 7 1 0 -0.243578 -0.160903 -1.501608 8 1 0 -0.668138 1.269514 -0.563038 9 6 0 0.559382 -0.178522 0.504390 10 1 0 0.668138 -1.269514 0.563038 11 1 0 0.243578 0.160903 1.501608 12 6 0 1.881138 0.445480 0.149185 13 1 0 1.896552 1.536749 0.116524 14 6 0 2.998068 -0.225285 -0.135081 15 1 0 3.923421 0.283597 -0.391975 16 1 0 3.031216 -1.313144 -0.117410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086846 0.000000 3 H 1.088507 1.849594 0.000000 4 C 1.333517 2.118957 2.118139 0.000000 5 H 2.093181 2.436628 3.076375 1.091866 0.000000 6 C 2.521567 3.511948 2.789976 1.504190 2.209212 7 H 3.227245 4.140284 3.544709 2.142810 2.558073 8 H 2.646953 3.731095 2.459482 2.140992 3.095721 9 C 3.599292 4.485443 3.907329 2.540584 2.874357 10 H 3.982291 4.699330 4.533644 2.772201 2.666618 11 H 3.518496 4.335060 3.737371 2.758122 3.174985 12 C 4.884192 5.855203 4.988494 3.877828 4.274433 13 H 5.067306 6.104229 4.932839 4.274433 4.887570 14 C 6.019107 6.941772 6.227583 4.884192 5.067306 15 H 6.941772 7.906277 7.048859 5.855203 6.104229 16 H 6.227583 7.048859 6.611023 4.988494 4.932839 6 7 8 9 10 6 C 0.000000 7 H 1.099721 0.000000 8 H 1.097967 1.762741 0.000000 9 C 1.548144 2.160806 2.177847 0.000000 10 H 2.177847 2.514560 3.082263 1.097967 0.000000 11 H 2.160806 3.059443 2.514560 1.099721 1.762741 12 C 2.540584 2.758122 2.772201 1.504190 2.140992 13 H 2.874357 3.174985 2.666618 2.209212 3.095721 14 C 3.599292 3.518496 3.982291 2.521567 2.646953 15 H 4.485443 4.335060 4.699330 3.511948 3.731095 16 H 3.907329 3.737371 4.533644 2.789976 2.459482 11 12 13 14 15 11 H 0.000000 12 C 2.142810 0.000000 13 H 2.558073 1.091866 0.000000 14 C 3.227245 1.333517 2.093181 0.000000 15 H 4.140284 2.118957 2.436628 1.086846 0.000000 16 H 3.544709 2.118139 3.076375 1.088507 1.849594 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 -2.998068 0.225285 0.135081 2 1 0 -3.923421 -0.283597 0.391975 3 1 0 -3.031216 1.313144 0.117410 4 6 0 -1.881138 -0.445480 -0.149185 5 1 0 -1.896552 -1.536749 -0.116524 6 6 0 -0.559382 0.178522 -0.504390 7 1 0 -0.243578 -0.160903 -1.501608 8 1 0 -0.668138 1.269514 -0.563038 9 6 0 0.559382 -0.178522 0.504390 10 1 0 0.668138 -1.269514 0.563038 11 1 0 0.243578 0.160903 1.501608 12 6 0 1.881138 0.445480 0.149185 13 1 0 1.896552 1.536749 0.116524 14 6 0 2.998068 -0.225285 -0.135081 15 1 0 3.923421 0.283597 -0.391975 16 1 0 3.031216 -1.313144 -0.117410 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706125 1.3349194 1.3145437 ********************************************************************** 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 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37744 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30465 1.30976 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48763 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007037 0.365378 0.368722 0.684998 -0.047490 -0.032351 2 H 0.365378 0.568443 -0.043775 -0.024702 -0.008201 0.004904 3 H 0.368722 -0.043775 0.574895 -0.035273 0.006120 -0.012410 4 C 0.684998 -0.024702 -0.035273 4.770363 0.367102 0.388354 5 H -0.047490 -0.008201 0.006120 0.367102 0.610139 -0.056889 6 C -0.032351 0.004904 -0.012410 0.388354 -0.056889 5.054573 7 H 0.000825 -0.000207 0.000154 -0.032383 -0.001959 0.363102 8 H -0.006777 0.000054 0.007090 -0.037936 0.005400 0.367797 9 C -0.001603 -0.000103 0.000191 -0.041045 -0.002103 0.351923 10 H 0.000082 0.000005 0.000020 -0.002063 0.004040 -0.038447 11 H 0.001655 -0.000051 0.000066 0.000499 -0.000168 -0.043998 12 C -0.000045 0.000002 -0.000008 0.003961 0.000030 -0.041045 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002103 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001603 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 16 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 7 8 9 10 11 12 1 C 0.000825 -0.006777 -0.001603 0.000082 0.001655 -0.000045 2 H -0.000207 0.000054 -0.000103 0.000005 -0.000051 0.000002 3 H 0.000154 0.007090 0.000191 0.000020 0.000066 -0.000008 4 C -0.032383 -0.037936 -0.041045 -0.002063 0.000499 0.003961 5 H -0.001959 0.005400 -0.002103 0.004040 -0.000168 0.000030 6 C 0.363102 0.367797 0.351923 -0.038447 -0.043998 -0.041045 7 H 0.596267 -0.035492 -0.043998 -0.004591 0.006300 0.000499 8 H -0.035492 0.597700 -0.038447 0.005352 -0.004591 -0.002063 9 C -0.043998 -0.038447 5.054573 0.367797 0.363102 0.388354 10 H -0.004591 0.005352 0.367797 0.597700 -0.035492 -0.037936 11 H 0.006300 -0.004591 0.363102 -0.035492 0.596267 -0.032383 12 C 0.000499 -0.002063 0.388354 -0.037936 -0.032383 4.770363 13 H -0.000168 0.004040 -0.056889 0.005400 -0.001959 0.367102 14 C 0.001655 0.000082 -0.032351 -0.006777 0.000825 0.684998 15 H -0.000051 0.000005 0.004904 0.000054 -0.000207 -0.024702 16 H 0.000066 0.000020 -0.012410 0.007090 0.000154 -0.035273 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 0.000002 -0.000008 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002103 -0.001603 -0.000103 0.000191 7 H -0.000168 0.001655 -0.000051 0.000066 8 H 0.004040 0.000082 0.000005 0.000020 9 C -0.056889 -0.032351 0.004904 -0.012410 10 H 0.005400 -0.006777 0.000054 0.007090 11 H -0.001959 0.000825 -0.000207 0.000154 12 C 0.367102 0.684998 -0.024702 -0.035273 13 H 0.610139 -0.047490 -0.008201 0.006120 14 C -0.047490 5.007037 0.365378 0.368722 15 H -0.008201 0.365378 0.568443 -0.043775 16 H 0.006120 0.368722 -0.043775 0.574895 Mulliken atomic charges: 1 1 C -0.340432 2 H 0.138252 3 H 0.134207 4 C -0.041853 5 H 0.123974 6 C -0.301896 7 H 0.149982 8 H 0.137767 9 C -0.301896 10 H 0.137767 11 H 0.149982 12 C -0.041853 13 H 0.123974 14 C -0.340432 15 H 0.138252 16 H 0.134207 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067973 4 C 0.082120 6 C -0.014148 9 C -0.014148 12 C 0.082120 14 C -0.067973 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.1821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3818 YY= -35.7636 ZZ= -40.5729 XY= 0.0857 XZ= -1.1518 YZ= 0.1035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1423 YY= 2.4758 ZZ= -2.3335 XY= 0.0857 XZ= -1.1518 YZ= 0.1035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.2635 YYYY= -100.1724 ZZZZ= -84.2147 XXXY= 8.2024 XXXZ= -27.9362 YYYX= 0.5330 YYYZ= 0.9528 ZZZX= 0.2223 ZZZY= 2.0428 XXYY= -187.2631 XXZZ= -215.7669 YYZZ= -33.3411 XXYZ= -1.7351 YYXZ= -0.3433 ZZXY= 0.8922 N-N= 2.114885849012D+02 E-N=-9.649438315823D+02 KE= 2.322230938901D+02 Symmetry AG KE= 1.176805832322D+02 Symmetry AU KE= 1.145425106578D+02 1|1|UNPC-CH-LAPTOP-20|FOpt|RB3LYP|6-31G(d)|C6H10|EM207|10-Dec-2009|0|| # opt b3lyp/6-31g(d) geom=connectivity||anti_2_second_opt||0,1|C,-2.99 80680712,0.2252854687,0.1350808478|H,-3.9234207223,-0.2835971857,0.391 9752438|H,-3.0312163779,1.3131443107,0.1174102357|C,-1.8811377622,-0.4 454803161,-0.1491849515|H,-1.8965520454,-1.5367491963,-0.1165238042|C, -0.5593823024,0.1785219711,-0.5043896642|H,-0.2435780294,-0.1609025163 ,-1.5016084726|H,-0.6681379419,1.2695140388,-0.563037941|C,0.559382302 4,-0.1785219711,0.5043896642|H,0.6681379419,-1.2695140388,0.563037941| H,0.2435780294,0.1609025163,1.5016084726|C,1.8811377622,0.4454803161,0 .1491849515|H,1.8965520454,1.5367491963,0.1165238042|C,2.9980680712,-0 .2252854687,-0.1350808478|H,3.9234207223,0.2835971857,-0.3919752438|H, 3.0312163779,-1.3131443107,-0.1174102357||Version=IA32W-G09RevA.02|Sta te=1-AG|HF=-234.6117028|RMSD=7.730e-009|RMSF=1.320e-005|Dipole=0.,0.,0 .|Quadrupole=-0.1058193,1.8407076,-1.7348883,0.0637482,-0.8563129,0.07 69354|PG=CI [X(C6H10)]||@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 6 minutes 8.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 15:34:14 2009.