Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6616. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\anti2_B3LYP_631G.chk Default route: MaxDisk=10GB -------------------------------------- # 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=15,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95627 -0.21888 0.14645 H 2.97506 -1.29335 0.15347 H 3.87292 0.2747 0.40772 C 1.87015 0.45419 -0.1691 H 1.89016 1.53093 -0.16533 C 0.54387 -0.16979 -0.52738 H 0.2099 0.19759 -1.49275 H 0.64944 -1.24678 -0.60256 C -0.54387 0.16979 0.52738 H -0.64944 1.24678 0.60256 H -0.2099 -0.19759 1.49275 C -1.87015 -0.45419 0.1691 H -1.89016 -1.53093 0.16533 C -2.95627 0.21888 -0.14645 H -2.97506 1.29335 -0.15347 H -3.87292 -0.2747 -0.40772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 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) 1.5528 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) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3106 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8236 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8654 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6786 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8062 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5071 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9759 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9675 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.347 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7166 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.334 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4132 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4132 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.334 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.347 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7166 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9675 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9759 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5071 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8062 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6786 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8236 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8654 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3106 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9736 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.1074 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1851 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.104 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -125.23 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -6.7686 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6767 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 55.8107 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 174.272 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.2826 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.2323 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.9413 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -62.8264 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.9413 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 62.8264 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2323 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.2826 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6767 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -174.272 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.7686 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.8107 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.23 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.1074 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.104 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9736 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1851 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 2.956267 -0.218884 0.146453 2 1 0 2.975063 -1.293353 0.153469 3 1 0 3.872917 0.274700 0.407716 4 6 0 1.870149 0.454191 -0.169101 5 1 0 1.890156 1.530932 -0.165329 6 6 0 0.543872 -0.169785 -0.527385 7 1 0 0.209904 0.197593 -1.492750 8 1 0 0.649443 -1.246776 -0.602565 9 6 0 -0.543872 0.169785 0.527385 10 1 0 -0.649443 1.246776 0.602565 11 1 0 -0.209904 -0.197593 1.492750 12 6 0 -1.870149 -0.454191 0.169101 13 1 0 -1.890156 -1.530932 0.165329 14 6 0 -2.956267 0.218884 -0.146453 15 1 0 -2.975063 1.293353 -0.153469 16 1 0 -3.872917 -0.274700 -0.407716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074656 0.000000 3 H 1.073374 1.824711 0.000000 4 C 1.316152 2.092558 2.091893 0.000000 5 H 2.072597 3.042243 2.416163 1.076934 0.000000 6 C 2.505217 2.763450 3.486333 1.508881 2.199092 7 H 3.225360 3.546698 4.127394 2.138762 2.522516 8 H 2.634203 2.445867 3.704907 2.138060 3.073468 9 C 3.542195 3.829294 4.419655 2.528532 2.873511 10 H 3.918845 4.448707 4.629756 2.751727 2.668327 11 H 3.440582 3.624690 4.250857 2.741019 3.185479 12 C 4.832201 4.917369 5.794050 3.863853 4.265260 13 H 5.020920 4.871031 6.044176 4.265260 4.875972 14 C 5.935949 6.128417 6.851858 4.832201 5.020920 15 H 6.128417 6.495327 6.946036 4.917369 4.871031 16 H 6.851858 6.946036 7.807990 5.794050 6.044176 6 7 8 9 10 6 C 0.000000 7 H 1.085556 0.000000 8 H 1.084761 1.752663 0.000000 9 C 1.552751 2.156362 2.169662 0.000000 10 H 2.169662 2.495918 3.058962 1.084761 0.000000 11 H 2.156362 3.040661 2.495918 1.085556 1.752663 12 C 2.528532 2.741019 2.751727 1.508881 2.138060 13 H 2.873511 3.185479 2.668327 2.199092 3.073468 14 C 3.542195 3.440582 3.918845 2.505217 2.634203 15 H 3.829294 3.624690 4.448707 2.763450 2.445867 16 H 4.419655 4.250857 4.629756 3.486333 3.704907 11 12 13 14 15 11 H 0.000000 12 C 2.138762 0.000000 13 H 2.522516 1.076934 0.000000 14 C 3.225360 1.316152 2.072597 0.000000 15 H 3.546698 2.092558 3.042243 1.074656 0.000000 16 H 4.127394 2.091893 2.416163 1.073374 1.824711 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 2.956267 -0.218884 0.146453 2 1 0 2.975063 -1.293353 0.153469 3 1 0 3.872917 0.274700 0.407716 4 6 0 1.870149 0.454191 -0.169101 5 1 0 1.890156 1.530932 -0.165329 6 6 0 0.543872 -0.169785 -0.527385 7 1 0 0.209904 0.197593 -1.492750 8 1 0 0.649443 -1.246776 -0.602565 9 6 0 -0.543872 0.169785 0.527385 10 1 0 -0.649443 1.246776 0.602565 11 1 0 -0.209904 -0.197593 1.492750 12 6 0 -1.870149 -0.454191 0.169101 13 1 0 -1.890156 -1.530932 0.165329 14 6 0 -2.956267 0.218884 -0.146453 15 1 0 -2.975063 1.293353 -0.153469 16 1 0 -3.872917 -0.274700 -0.407716 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9060703 1.3639248 1.3466873 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0984066690 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609548907 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81018 -0.77125 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38036 -0.35149 -0.34131 Alpha occ. eigenvalues -- -0.32614 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11079 0.11817 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16313 0.19169 0.19233 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24102 0.29672 0.31579 Alpha virt. eigenvalues -- 0.37756 0.38180 0.48662 0.50988 0.53037 Alpha virt. eigenvalues -- 0.53216 0.54912 0.58120 0.60415 0.60608 Alpha virt. eigenvalues -- 0.65289 0.67155 0.68470 0.69644 0.70106 Alpha virt. eigenvalues -- 0.75214 0.76900 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88791 0.90952 0.91332 0.94480 Alpha virt. eigenvalues -- 0.94560 0.96766 0.97901 1.00198 1.11373 Alpha virt. eigenvalues -- 1.18443 1.19748 1.31240 1.32488 1.34808 Alpha virt. eigenvalues -- 1.37442 1.47134 1.49153 1.60035 1.61921 Alpha virt. eigenvalues -- 1.68258 1.71869 1.75977 1.84558 1.91067 Alpha virt. eigenvalues -- 1.92670 1.95284 2.00609 2.00714 2.02947 Alpha virt. eigenvalues -- 2.10830 2.14556 2.21392 2.25219 2.26410 Alpha virt. eigenvalues -- 2.37028 2.38050 2.43405 2.47892 2.51598 Alpha virt. eigenvalues -- 2.61164 2.64068 2.79180 2.80635 2.87304 Alpha virt. eigenvalues -- 2.94869 4.11926 4.14380 4.19011 4.33366 Alpha virt. eigenvalues -- 4.40022 4.51781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993768 0.370519 0.366700 0.696094 -0.049092 -0.032577 2 H 0.370519 0.575946 -0.045746 -0.035489 0.006651 -0.013613 3 H 0.366700 -0.045746 0.570549 -0.024942 -0.008986 0.005340 4 C 0.696094 -0.035489 -0.024942 4.758316 0.368938 0.389226 5 H -0.049092 0.006651 -0.008986 0.368938 0.610584 -0.057385 6 C -0.032577 -0.013613 0.005340 0.389226 -0.057385 5.051651 7 H 0.001487 0.000174 -0.000224 -0.031320 -0.002378 0.364672 8 H -0.007221 0.007241 0.000047 -0.037336 0.005549 0.369325 9 C -0.002432 0.000233 -0.000113 -0.043185 -0.001890 0.355129 10 H 0.000078 0.000025 0.000005 -0.002162 0.003954 -0.038299 11 H 0.002030 0.000100 -0.000066 0.000365 -0.000183 -0.043155 12 C -0.000024 -0.000013 0.000002 0.004245 0.000007 -0.043185 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 -0.002432 15 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000233 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 7 8 9 10 11 12 1 C 0.001487 -0.007221 -0.002432 0.000078 0.002030 -0.000024 2 H 0.000174 0.007241 0.000233 0.000025 0.000100 -0.000013 3 H -0.000224 0.000047 -0.000113 0.000005 -0.000066 0.000002 4 C -0.031320 -0.037336 -0.043185 -0.002162 0.000365 0.004245 5 H -0.002378 0.005549 -0.001890 0.003954 -0.000183 0.000007 6 C 0.364672 0.369325 0.355129 -0.038299 -0.043155 -0.043185 7 H 0.592148 -0.035776 -0.043155 -0.004715 0.006388 0.000365 8 H -0.035776 0.594851 -0.038299 0.005537 -0.004715 -0.002162 9 C -0.043155 -0.038299 5.051651 0.369325 0.364672 0.389226 10 H -0.004715 0.005537 0.369325 0.594851 -0.035776 -0.037336 11 H 0.006388 -0.004715 0.364672 -0.035776 0.592148 -0.031320 12 C 0.000365 -0.002162 0.389226 -0.037336 -0.031320 4.758316 13 H -0.000183 0.003954 -0.057385 0.005549 -0.002378 0.368938 14 C 0.002030 0.000078 -0.032577 -0.007221 0.001487 0.696094 15 H 0.000100 0.000025 -0.013613 0.007241 0.000174 -0.035489 16 H -0.000066 0.000005 0.005340 0.000047 -0.000224 -0.024942 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000007 -0.000024 -0.000013 0.000002 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001890 -0.002432 0.000233 -0.000113 7 H -0.000183 0.002030 0.000100 -0.000066 8 H 0.003954 0.000078 0.000025 0.000005 9 C -0.057385 -0.032577 -0.013613 0.005340 10 H 0.005549 -0.007221 0.007241 0.000047 11 H -0.002378 0.001487 0.000174 -0.000224 12 C 0.368938 0.696094 -0.035489 -0.024942 13 H 0.610584 -0.049092 0.006651 -0.008986 14 C -0.049092 4.993768 0.370519 0.366700 15 H 0.006651 0.370519 0.575946 -0.045746 16 H -0.008986 0.366700 -0.045746 0.570549 Mulliken charges: 1 1 C -0.339329 2 H 0.133971 3 H 0.137433 4 C -0.042723 5 H 0.124224 6 C -0.302926 7 H 0.150454 8 H 0.138897 9 C -0.302926 10 H 0.138897 11 H 0.150454 12 C -0.042723 13 H 0.124224 14 C -0.339329 15 H 0.133971 16 H 0.137433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067925 4 C 0.081501 6 C -0.013576 9 C -0.013576 12 C 0.081501 14 C -0.067925 Electronic spatial extent (au): = 908.1564 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= -38.4332 YY= -35.6265 ZZ= -40.3338 XY= 0.1190 XZ= 1.2056 YZ= -0.2602 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3021 YY= 2.5047 ZZ= -2.2026 XY= 0.1190 XZ= 1.2056 YZ= -0.2602 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= -1014.9041 YYYY= -98.7783 ZZZZ= -86.3294 XXXY= 6.2845 XXXZ= 27.8094 YYYX= -0.9480 YYYZ= -0.2325 ZZZX= -0.0883 ZZZY= -1.1474 XXYY= -182.6271 XXZZ= -209.6571 YYZZ= -33.1639 XXYZ= 1.1710 YYXZ= 0.2597 ZZXY= 0.1592 N-N= 2.130984066690D+02 E-N=-9.683974309085D+02 KE= 2.325013978883D+02 Symmetry AG KE= 1.178148884949D+02 Symmetry AU KE= 1.146865093935D+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 0.010356425 -0.004734739 0.002920284 2 1 0.000125713 -0.010009185 -0.000013955 3 1 0.008668876 0.004420851 0.002541719 4 6 -0.019001604 -0.001585510 -0.007174413 5 1 0.000416049 0.010240570 0.000321310 6 6 0.003613048 0.008529755 0.012470017 7 1 -0.002830719 0.002109404 -0.007766982 8 1 0.000980981 -0.008111444 -0.001374242 9 6 -0.003613048 -0.008529755 -0.012470017 10 1 -0.000980981 0.008111444 0.001374242 11 1 0.002830719 -0.002109404 0.007766982 12 6 0.019001604 0.001585510 0.007174413 13 1 -0.000416049 -0.010240570 -0.000321310 14 6 -0.010356425 0.004734739 -0.002920284 15 1 -0.000125713 0.010009185 0.000013955 16 1 -0.008668876 -0.004420851 -0.002541719 ------------------------------------------------------------------- Cartesian Forces: Max 0.019001604 RMS 0.007195179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022390693 RMS 0.005332875 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27419 0.31463 0.31463 Eigenvalues --- 0.35331 0.35331 0.35425 0.35425 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62900 0.62900 RFO step: Lambda=-4.26636263D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02355436 RMS(Int)= 0.00008640 Iteration 2 RMS(Cart)= 0.00008858 RMS(Int)= 0.00001685 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001685 ClnCor: largest displacement from symmetrization is 5.48D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 0.01001 0.00000 0.02700 0.02700 2.05780 R2 2.02838 0.01006 0.00000 0.02701 0.02701 2.05539 R3 2.48717 0.02239 0.00000 0.03536 0.03536 2.52253 R4 2.03511 0.01025 0.00000 0.02785 0.02785 2.06296 R5 2.85137 -0.00052 0.00000 -0.00163 -0.00163 2.84974 R6 2.05140 0.00849 0.00000 0.02375 0.02375 2.07515 R7 2.04990 0.00824 0.00000 0.02299 0.02299 2.07289 R8 2.93427 0.00012 0.00000 0.00044 0.00044 2.93472 R9 2.04990 0.00824 0.00000 0.02299 0.02299 2.07289 R10 2.05140 0.00849 0.00000 0.02375 0.02375 2.07515 R11 2.85137 -0.00052 0.00000 -0.00163 -0.00163 2.84974 R12 2.03511 0.01025 0.00000 0.02785 0.02785 2.06296 R13 2.48717 0.02239 0.00000 0.03536 0.03536 2.52253 R14 2.03081 0.01001 0.00000 0.02700 0.02700 2.05780 R15 2.02838 0.01006 0.00000 0.02701 0.02701 2.05539 A1 2.03000 -0.00011 0.00000 -0.00066 -0.00066 2.02935 A2 2.12622 -0.00025 0.00000 -0.00151 -0.00151 2.12471 A3 2.12695 0.00036 0.00000 0.00217 0.00217 2.12912 A4 2.08879 -0.00109 0.00000 -0.00536 -0.00536 2.08343 A5 2.17828 0.00158 0.00000 0.00703 0.00703 2.18531 A6 2.01598 -0.00049 0.00000 -0.00172 -0.00172 2.01426 A7 1.91944 -0.00057 0.00000 -0.00062 -0.00063 1.91881 A8 1.91929 -0.00119 0.00000 -0.00431 -0.00438 1.91492 A9 1.94337 0.00305 0.00000 0.01635 0.01631 1.95969 A10 1.88001 -0.00007 0.00000 -0.00964 -0.00965 1.87036 A11 1.89078 -0.00105 0.00000 -0.00478 -0.00480 1.88599 A12 1.90962 -0.00026 0.00000 0.00216 0.00213 1.91175 A13 1.90962 -0.00026 0.00000 0.00216 0.00213 1.91175 A14 1.89078 -0.00105 0.00000 -0.00478 -0.00480 1.88599 A15 1.94337 0.00305 0.00000 0.01635 0.01631 1.95969 A16 1.88001 -0.00007 0.00000 -0.00964 -0.00965 1.87036 A17 1.91929 -0.00119 0.00000 -0.00431 -0.00438 1.91492 A18 1.91944 -0.00057 0.00000 -0.00062 -0.00063 1.91881 A19 2.01598 -0.00049 0.00000 -0.00172 -0.00172 2.01426 A20 2.17828 0.00158 0.00000 0.00703 0.00703 2.18531 A21 2.08879 -0.00109 0.00000 -0.00536 -0.00536 2.08343 A22 2.12622 -0.00025 0.00000 -0.00151 -0.00151 2.12471 A23 2.12695 0.00036 0.00000 0.00217 0.00217 2.12912 A24 2.03000 -0.00011 0.00000 -0.00066 -0.00066 2.02935 D1 -3.14113 0.00002 0.00000 -0.00015 -0.00015 -3.14128 D2 0.01933 0.00008 0.00000 0.00305 0.00304 0.02237 D3 -0.00323 0.00003 0.00000 0.00014 0.00014 -0.00309 D4 -3.12595 0.00009 0.00000 0.00334 0.00333 -3.12262 D5 -2.18568 0.00056 0.00000 0.01541 0.01541 -2.17027 D6 -0.11814 -0.00060 0.00000 0.00058 0.00059 -0.11755 D7 2.00149 0.00028 0.00000 0.01124 0.01122 2.01271 D8 0.97408 0.00063 0.00000 0.01853 0.01853 0.99261 D9 3.04162 -0.00053 0.00000 0.00370 0.00371 3.04533 D10 -1.12194 0.00035 0.00000 0.01436 0.01434 -1.10760 D11 1.01635 -0.00032 0.00000 -0.00677 -0.00681 1.00954 D12 -1.02872 0.00050 0.00000 0.00627 0.00624 -1.02248 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09653 -0.00082 0.00000 -0.01304 -0.01305 -1.10958 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02872 -0.00050 0.00000 -0.00627 -0.00624 1.02248 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09653 0.00082 0.00000 0.01304 0.01305 1.10958 D19 -1.01635 0.00032 0.00000 0.00677 0.00681 -1.00954 D20 1.12194 -0.00035 0.00000 -0.01436 -0.01434 1.10760 D21 -2.00149 -0.00028 0.00000 -0.01124 -0.01122 -2.01271 D22 -3.04162 0.00053 0.00000 -0.00370 -0.00371 -3.04533 D23 0.11814 0.00060 0.00000 -0.00058 -0.00059 0.11755 D24 -0.97408 -0.00063 0.00000 -0.01853 -0.01853 -0.99261 D25 2.18568 -0.00056 0.00000 -0.01541 -0.01541 2.17027 D26 -0.01933 -0.00008 0.00000 -0.00305 -0.00304 -0.02237 D27 3.12595 -0.00009 0.00000 -0.00334 -0.00333 3.12262 D28 3.14113 -0.00002 0.00000 0.00015 0.00015 3.14128 D29 0.00323 -0.00003 0.00000 -0.00014 -0.00014 0.00309 Item Value Threshold Converged? Maximum Force 0.022391 0.000450 NO RMS Force 0.005333 0.000300 NO Maximum Displacement 0.078302 0.001800 NO RMS Displacement 0.023520 0.001200 NO Predicted change in Energy=-2.160082D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986687 -0.223939 0.145328 2 1 0 3.011264 -1.312599 0.148499 3 1 0 3.914352 0.279347 0.408302 4 6 0 1.879376 0.452500 -0.167964 5 1 0 1.898159 1.543976 -0.159068 6 6 0 0.551251 -0.168936 -0.520120 7 1 0 0.216404 0.193781 -1.501031 8 1 0 0.661031 -1.257591 -0.597769 9 6 0 -0.551251 0.168936 0.520120 10 1 0 -0.661031 1.257591 0.597769 11 1 0 -0.216404 -0.193781 1.501031 12 6 0 -1.879376 -0.452500 0.167964 13 1 0 -1.898159 -1.543976 0.159068 14 6 0 -2.986687 0.223939 -0.145328 15 1 0 -3.011264 1.312599 -0.148499 16 1 0 -3.914352 -0.279347 -0.408302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088942 0.000000 3 H 1.087665 1.848610 0.000000 4 C 1.334863 2.120588 2.122073 0.000000 5 H 2.098350 3.081172 2.446677 1.091673 0.000000 6 C 2.525311 2.794044 3.517581 1.508017 2.208753 7 H 3.249532 3.577901 4.162655 2.146970 2.540116 8 H 2.651284 2.466483 3.736102 2.143248 3.093820 9 C 3.579360 3.876153 4.468367 2.542010 2.889921 10 H 3.963014 4.504828 4.682627 2.772758 2.684078 11 H 3.478308 3.674090 4.298960 2.755997 3.201110 12 C 4.871480 4.965734 5.844712 3.880734 4.285165 13 H 5.060080 4.914885 6.096878 4.285165 4.903947 14 C 5.997188 6.198605 6.923433 4.871480 5.060080 15 H 6.198605 6.576528 7.024372 4.965734 4.914885 16 H 6.923433 7.024372 7.890982 5.844712 6.096878 6 7 8 9 10 6 C 0.000000 7 H 1.098123 0.000000 8 H 1.096928 1.766368 0.000000 9 C 1.552986 2.162166 2.180432 0.000000 10 H 2.180432 2.511284 3.082743 1.096928 0.000000 11 H 2.162166 3.057761 2.511284 1.098123 1.766368 12 C 2.542010 2.755997 2.772758 1.508017 2.143248 13 H 2.889921 3.201110 2.684078 2.208753 3.093820 14 C 3.579360 3.478308 3.963014 2.525311 2.651284 15 H 3.876153 3.674090 4.504828 2.794044 2.466483 16 H 4.468367 4.298960 4.682627 3.517581 3.736102 11 12 13 14 15 11 H 0.000000 12 C 2.146970 0.000000 13 H 2.540116 1.091673 0.000000 14 C 3.249532 1.334863 2.098350 0.000000 15 H 3.577901 2.120588 3.081172 1.088942 0.000000 16 H 4.162655 2.122073 2.446677 1.087665 1.848610 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 2.986687 -0.223939 0.145328 2 1 0 3.011264 -1.312599 0.148499 3 1 0 3.914352 0.279347 0.408302 4 6 0 1.879376 0.452500 -0.167964 5 1 0 1.898159 1.543976 -0.159068 6 6 0 0.551251 -0.168936 -0.520120 7 1 0 0.216404 0.193781 -1.501031 8 1 0 0.661031 -1.257591 -0.597769 9 6 0 -0.551251 0.168936 0.520120 10 1 0 -0.661031 1.257591 0.597769 11 1 0 -0.216404 -0.193781 1.501031 12 6 0 -1.879376 -0.452500 0.167964 13 1 0 -1.898159 -1.543976 0.159068 14 6 0 -2.986687 0.223939 -0.145328 15 1 0 -3.011264 1.312599 -0.148499 16 1 0 -3.914352 -0.279347 -0.408302 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8632159 1.3408478 1.3227375 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4190901613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.49D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\anti2_B3LYP_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000089 0.000086 0.000312 Ang= -0.04 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 (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612474 A.U. after 11 cycles NFock= 11 Conv=0.20D-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 -0.000551284 0.000961380 -0.000244591 2 1 -0.000347549 0.000286683 -0.000044647 3 1 -0.000530115 0.000031546 -0.000321400 4 6 -0.000949340 -0.001784696 -0.000343624 5 1 0.000668039 -0.000002960 0.000370983 6 6 0.001040383 0.001717446 0.002962233 7 1 0.000041297 -0.000276989 -0.000761202 8 1 -0.000187316 -0.000445206 -0.000375520 9 6 -0.001040383 -0.001717446 -0.002962233 10 1 0.000187316 0.000445206 0.000375520 11 1 -0.000041297 0.000276989 0.000761202 12 6 0.000949340 0.001784696 0.000343624 13 1 -0.000668039 0.000002960 -0.000370983 14 6 0.000551284 -0.000961380 0.000244591 15 1 0.000347549 -0.000286683 0.000044647 16 1 0.000530115 -0.000031546 0.000321400 ------------------------------------------------------------------- Cartesian Forces: Max 0.002962233 RMS 0.000924339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001975642 RMS 0.000581392 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 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3613D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05360 0.05418 0.09242 0.09253 Eigenvalues --- 0.12787 0.12803 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21838 0.21956 Eigenvalues --- 0.22001 0.22006 0.27327 0.30861 0.31463 Eigenvalues --- 0.34863 0.35331 0.35392 0.35425 0.36367 Eigenvalues --- 0.36371 0.36648 0.36698 0.36807 0.37728 Eigenvalues --- 0.62900 0.67102 RFO step: Lambda=-9.79541739D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01843. Iteration 1 RMS(Cart)= 0.00874208 RMS(Int)= 0.00003333 Iteration 2 RMS(Cart)= 0.00004567 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 ClnCor: largest displacement from symmetrization is 8.83D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05755 R2 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R3 2.52253 -0.00198 -0.00065 -0.00171 -0.00236 2.52016 R4 2.06296 0.00001 -0.00051 0.00111 0.00059 2.06356 R5 2.84974 -0.00185 0.00003 -0.00582 -0.00579 2.84395 R6 2.07515 0.00058 -0.00044 0.00251 0.00208 2.07723 R7 2.07289 0.00045 -0.00042 0.00213 0.00170 2.07460 R8 2.93472 -0.00153 -0.00001 -0.00546 -0.00547 2.92925 R9 2.07289 0.00045 -0.00042 0.00213 0.00170 2.07460 R10 2.07515 0.00058 -0.00044 0.00251 0.00208 2.07723 R11 2.84974 -0.00185 0.00003 -0.00582 -0.00579 2.84395 R12 2.06296 0.00001 -0.00051 0.00111 0.00059 2.06356 R13 2.52253 -0.00198 -0.00065 -0.00171 -0.00236 2.52016 R14 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05755 R15 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 A1 2.02935 0.00044 0.00001 0.00268 0.00269 2.03203 A2 2.12471 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A3 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A4 2.08343 -0.00076 0.00010 -0.00486 -0.00476 2.07866 A5 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A6 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A7 1.91881 -0.00021 0.00001 -0.00111 -0.00110 1.91771 A8 1.91492 0.00003 0.00008 0.00121 0.00129 1.91621 A9 1.95969 0.00036 -0.00030 0.00337 0.00306 1.96275 A10 1.87036 -0.00024 0.00018 -0.00540 -0.00522 1.86514 A11 1.88599 0.00012 0.00009 0.00115 0.00123 1.88722 A12 1.91175 -0.00009 -0.00004 0.00035 0.00031 1.91206 A13 1.91175 -0.00009 -0.00004 0.00035 0.00031 1.91206 A14 1.88599 0.00012 0.00009 0.00115 0.00123 1.88722 A15 1.95969 0.00036 -0.00030 0.00337 0.00306 1.96275 A16 1.87036 -0.00024 0.00018 -0.00540 -0.00522 1.86514 A17 1.91492 0.00003 0.00008 0.00121 0.00129 1.91621 A18 1.91881 -0.00021 0.00001 -0.00111 -0.00110 1.91771 A19 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A20 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A21 2.08343 -0.00076 0.00010 -0.00486 -0.00476 2.07866 A22 2.12471 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A23 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A24 2.02935 0.00044 0.00001 0.00268 0.00269 2.03203 D1 -3.14128 -0.00001 0.00000 0.00040 0.00039 -3.14089 D2 0.02237 -0.00008 -0.00006 -0.00308 -0.00313 0.01924 D3 -0.00309 -0.00010 0.00000 -0.00246 -0.00247 -0.00556 D4 -3.12262 -0.00018 -0.00006 -0.00594 -0.00599 -3.12862 D5 -2.17027 0.00035 -0.00028 0.02034 0.02006 -2.15021 D6 -0.11755 -0.00005 -0.00001 0.01383 0.01382 -0.10373 D7 2.01271 0.00010 -0.00021 0.01743 0.01723 2.02993 D8 0.99261 0.00029 -0.00034 0.01710 0.01675 1.00936 D9 3.04533 -0.00011 -0.00007 0.01058 0.01051 3.05584 D10 -1.10760 0.00005 -0.00026 0.01418 0.01391 -1.09369 D11 1.00954 -0.00022 0.00013 -0.00407 -0.00395 1.00559 D12 -1.02248 0.00005 -0.00012 0.00152 0.00141 -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 1.02248 -0.00005 0.00012 -0.00152 -0.00141 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 -1.00954 0.00022 -0.00013 0.00407 0.00395 -1.00559 D20 1.10760 -0.00005 0.00026 -0.01418 -0.01391 1.09369 D21 -2.01271 -0.00010 0.00021 -0.01743 -0.01723 -2.02993 D22 -3.04533 0.00011 0.00007 -0.01058 -0.01051 -3.05584 D23 0.11755 0.00005 0.00001 -0.01383 -0.01382 0.10373 D24 -0.99261 -0.00029 0.00034 -0.01710 -0.01675 -1.00936 D25 2.17027 -0.00035 0.00028 -0.02034 -0.02006 2.15021 D26 -0.02237 0.00008 0.00006 0.00308 0.00313 -0.01924 D27 3.12262 0.00018 0.00006 0.00594 0.00599 3.12862 D28 3.14128 0.00001 0.00000 -0.00040 -0.00039 3.14089 D29 0.00309 0.00010 0.00000 0.00246 0.00247 0.00556 Item Value Threshold Converged? Maximum Force 0.001976 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025116 0.001800 NO RMS Displacement 0.008743 0.001200 NO Predicted change in Energy=-5.056638D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987737 -0.223824 0.142703 2 1 0 3.013701 -1.312321 0.139288 3 1 0 3.914947 0.281498 0.401536 4 6 0 1.878184 0.450549 -0.161653 5 1 0 1.899050 1.542222 -0.145778 6 6 0 0.553883 -0.171307 -0.514359 7 1 0 0.225485 0.183490 -1.501557 8 1 0 0.662811 -1.261255 -0.587689 9 6 0 -0.553883 0.171307 0.514359 10 1 0 -0.662811 1.261255 0.587689 11 1 0 -0.225485 -0.183490 1.501557 12 6 0 -1.878184 -0.450549 0.161653 13 1 0 -1.899050 -1.542222 0.145778 14 6 0 -2.987737 0.223824 -0.142703 15 1 0 -3.013701 1.312321 -0.139288 16 1 0 -3.914947 -0.281498 -0.401536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088811 0.000000 3 H 1.087227 1.849669 0.000000 4 C 1.333612 2.118413 2.119944 0.000000 5 H 2.094607 3.077681 2.439839 1.091987 0.000000 6 C 2.521534 2.789242 3.512925 1.504952 2.209413 7 H 3.240298 3.564263 4.152528 2.144313 2.546587 8 H 2.648587 2.461257 3.732966 2.142174 3.095651 9 C 3.582922 3.881943 4.471611 2.539669 2.886532 10 H 3.966104 4.510111 4.685130 2.770454 2.679561 11 H 3.488970 3.690849 4.309227 2.755667 3.194596 12 C 4.871237 4.967262 5.844125 3.876442 4.281722 13 H 5.061508 4.918132 6.098682 4.281722 4.901464 14 C 5.999011 6.201332 6.924346 4.871237 5.061508 15 H 6.201332 6.579964 7.025756 4.967262 4.918132 16 H 6.924346 7.025756 7.891078 5.844125 6.098682 6 7 8 9 10 6 C 0.000000 7 H 1.099221 0.000000 8 H 1.097829 1.764567 0.000000 9 C 1.550093 2.161361 2.178782 0.000000 10 H 2.178782 2.513086 3.082507 1.097829 0.000000 11 H 2.161361 3.058880 2.513086 1.099221 1.764567 12 C 2.539669 2.755667 2.770454 1.504952 2.142174 13 H 2.886532 3.194596 2.679561 2.209413 3.095651 14 C 3.582922 3.488970 3.966104 2.521534 2.648587 15 H 3.881943 3.690849 4.510111 2.789242 2.461257 16 H 4.471611 4.309227 4.685130 3.512925 3.732966 11 12 13 14 15 11 H 0.000000 12 C 2.144313 0.000000 13 H 2.546587 1.091987 0.000000 14 C 3.240298 1.333612 2.094607 0.000000 15 H 3.564263 2.118413 3.077681 1.088811 0.000000 16 H 4.152528 2.119944 2.439839 1.087227 1.849669 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 2.987737 -0.223824 0.142703 2 1 0 3.013701 -1.312321 0.139288 3 1 0 3.914947 0.281498 0.401536 4 6 0 1.878184 0.450549 -0.161653 5 1 0 1.899050 1.542222 -0.145778 6 6 0 0.553883 -0.171307 -0.514359 7 1 0 0.225485 0.183490 -1.501557 8 1 0 0.662811 -1.261255 -0.587689 9 6 0 -0.553883 0.171307 0.514359 10 1 0 -0.662811 1.261255 0.587689 11 1 0 -0.225485 -0.183490 1.501557 12 6 0 -1.878184 -0.450549 0.161653 13 1 0 -1.899050 -1.542222 0.145778 14 6 0 -2.987737 0.223824 -0.142703 15 1 0 -3.013701 1.312321 -0.139288 16 1 0 -3.914947 -0.281498 -0.401536 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0031360 1.3411200 1.3222588 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5715933447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\anti2_B3LYP_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000186 0.000187 0.000076 Ang= -0.03 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 (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611679261 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 0.000275545 0.000058192 -0.000122096 2 1 -0.000071181 0.000189801 0.000048896 3 1 -0.000231270 -0.000049828 -0.000101762 4 6 -0.000288492 -0.000293097 -0.000188936 5 1 0.000114809 -0.000135680 0.000178432 6 6 0.000122921 0.000550122 0.000955245 7 1 0.000046352 -0.000183710 -0.000192667 8 1 -0.000020610 0.000014299 -0.000095517 9 6 -0.000122921 -0.000550122 -0.000955245 10 1 0.000020610 -0.000014299 0.000095517 11 1 -0.000046352 0.000183710 0.000192667 12 6 0.000288492 0.000293097 0.000188936 13 1 -0.000114809 0.000135680 -0.000178432 14 6 -0.000275545 -0.000058192 0.000122096 15 1 0.000071181 -0.000189801 -0.000048896 16 1 0.000231270 0.000049828 0.000101762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000955245 RMS 0.000272740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401890 RMS 0.000140832 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.68D-05 DEPred=-5.06D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.89D-02 DXNew= 5.6531D-01 1.7658D-01 Trust test= 1.32D+00 RLast= 5.89D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00475 0.00648 0.01704 0.01707 Eigenvalues --- 0.03147 0.03198 0.03198 0.03222 0.04059 Eigenvalues --- 0.04060 0.04986 0.05406 0.09173 0.09291 Eigenvalues --- 0.12813 0.12876 0.15543 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21290 0.21948 Eigenvalues --- 0.22000 0.22037 0.27180 0.31463 0.31843 Eigenvalues --- 0.35056 0.35331 0.35425 0.35482 0.36367 Eigenvalues --- 0.36431 0.36648 0.36712 0.36807 0.37328 Eigenvalues --- 0.62900 0.68145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.64541309D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50058 -0.50058 Iteration 1 RMS(Cart)= 0.01124798 RMS(Int)= 0.00004500 Iteration 2 RMS(Cart)= 0.00006346 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 ClnCor: largest displacement from symmetrization is 1.98D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R2 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 R3 2.52016 -0.00016 -0.00118 0.00085 -0.00034 2.51983 R4 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R5 2.84395 -0.00031 -0.00290 0.00052 -0.00237 2.84157 R6 2.07723 0.00010 0.00104 -0.00003 0.00101 2.07823 R7 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07507 R8 2.92925 -0.00040 -0.00274 -0.00029 -0.00303 2.92622 R9 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07507 R10 2.07723 0.00010 0.00104 -0.00003 0.00101 2.07823 R11 2.84395 -0.00031 -0.00290 0.00052 -0.00237 2.84157 R12 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R13 2.52016 -0.00016 -0.00118 0.00085 -0.00034 2.51983 R14 2.05755 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R15 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 A1 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 A2 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A3 2.12803 -0.00006 -0.00054 -0.00019 -0.00074 2.12730 A4 2.07866 -0.00024 -0.00239 -0.00046 -0.00284 2.07582 A5 2.18543 0.00015 0.00006 0.00106 0.00112 2.18655 A6 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A7 1.91771 -0.00010 -0.00055 -0.00012 -0.00068 1.91703 A8 1.91621 -0.00012 0.00065 -0.00105 -0.00042 1.91579 A9 1.96275 0.00033 0.00153 0.00215 0.00368 1.96643 A10 1.86514 -0.00006 -0.00261 -0.00136 -0.00398 1.86116 A11 1.88722 -0.00004 0.00062 -0.00015 0.00047 1.88769 A12 1.91206 -0.00003 0.00015 0.00038 0.00053 1.91259 A13 1.91206 -0.00003 0.00015 0.00038 0.00053 1.91259 A14 1.88722 -0.00004 0.00062 -0.00015 0.00047 1.88769 A15 1.96275 0.00033 0.00153 0.00215 0.00368 1.96643 A16 1.86514 -0.00006 -0.00261 -0.00136 -0.00398 1.86116 A17 1.91621 -0.00012 0.00065 -0.00105 -0.00042 1.91579 A18 1.91771 -0.00010 -0.00055 -0.00012 -0.00068 1.91703 A19 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A20 2.18543 0.00015 0.00006 0.00106 0.00112 2.18655 A21 2.07866 -0.00024 -0.00239 -0.00046 -0.00284 2.07582 A22 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A23 2.12803 -0.00006 -0.00054 -0.00019 -0.00074 2.12730 A24 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 D1 -3.14089 -0.00005 0.00020 -0.00208 -0.00189 3.14041 D2 0.01924 -0.00007 -0.00157 -0.00231 -0.00387 0.01538 D3 -0.00556 -0.00002 -0.00124 0.00035 -0.00089 -0.00646 D4 -3.12862 -0.00004 -0.00300 0.00012 -0.00287 -3.13149 D5 -2.15021 0.00019 0.01004 0.01367 0.02372 -2.12649 D6 -0.10373 -0.00002 0.00692 0.01132 0.01824 -0.08549 D7 2.02993 0.00009 0.00862 0.01253 0.02115 2.05108 D8 1.00936 0.00017 0.00838 0.01346 0.02184 1.03120 D9 3.05584 -0.00004 0.00526 0.01110 0.01636 3.07220 D10 -1.09369 0.00007 0.00697 0.01231 0.01927 -1.07441 D11 1.00559 -0.00006 -0.00198 -0.00039 -0.00237 1.00322 D12 -1.02106 0.00006 0.00071 0.00111 0.00182 -1.01924 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11494 -0.00011 -0.00268 -0.00150 -0.00419 -1.11913 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02106 -0.00006 -0.00071 -0.00111 -0.00182 1.01924 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11494 0.00011 0.00268 0.00150 0.00419 1.11913 D19 -1.00559 0.00006 0.00198 0.00039 0.00237 -1.00322 D20 1.09369 -0.00007 -0.00697 -0.01231 -0.01927 1.07441 D21 -2.02993 -0.00009 -0.00862 -0.01253 -0.02115 -2.05108 D22 -3.05584 0.00004 -0.00526 -0.01110 -0.01636 -3.07220 D23 0.10373 0.00002 -0.00692 -0.01132 -0.01824 0.08549 D24 -1.00936 -0.00017 -0.00838 -0.01346 -0.02184 -1.03120 D25 2.15021 -0.00019 -0.01004 -0.01367 -0.02372 2.12649 D26 -0.01924 0.00007 0.00157 0.00231 0.00387 -0.01538 D27 3.12862 0.00004 0.00300 -0.00012 0.00287 3.13149 D28 3.14089 0.00005 -0.00020 0.00208 0.00189 -3.14041 D29 0.00556 0.00002 0.00124 -0.00035 0.00089 0.00646 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.030796 0.001800 NO RMS Displacement 0.011241 0.001200 NO Predicted change in Energy=-1.623130D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993478 -0.224386 0.138364 2 1 0 3.022995 -1.312467 0.127566 3 1 0 3.919365 0.283222 0.395635 4 6 0 1.879763 0.447684 -0.154909 5 1 0 1.899177 1.539131 -0.129481 6 6 0 0.557335 -0.174774 -0.508220 7 1 0 0.235833 0.170539 -1.501625 8 1 0 0.666150 -1.265434 -0.574520 9 6 0 -0.557335 0.174774 0.508220 10 1 0 -0.666150 1.265434 0.574520 11 1 0 -0.235833 -0.170539 1.501625 12 6 0 -1.879763 -0.447684 0.154909 13 1 0 -1.899177 -1.539131 0.129481 14 6 0 -2.993478 0.224386 -0.138364 15 1 0 -3.022995 1.312467 -0.127566 16 1 0 -3.919365 -0.283222 -0.395635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088535 0.000000 3 H 1.086794 1.849747 0.000000 4 C 1.333434 2.117759 2.118991 0.000000 5 H 2.092661 3.075817 2.436025 1.091916 0.000000 6 C 2.520977 2.788915 3.511404 1.503695 2.209402 7 H 3.232667 3.552723 4.144961 2.143119 2.553926 8 H 2.647346 2.459645 3.731347 2.140958 3.095804 9 C 3.592269 3.895580 4.479429 2.540407 2.881420 10 H 3.975257 4.522734 4.692940 2.771724 2.674215 11 H 3.505685 3.716449 4.323747 2.757182 3.184611 12 C 4.878382 4.978517 5.849962 3.877075 4.278866 13 H 5.066231 4.927388 6.103052 4.278866 4.895942 14 C 6.010126 6.215350 6.933687 4.878382 5.066231 15 H 6.215350 6.596162 7.037716 4.978517 4.927388 16 H 6.933687 7.037716 7.898902 5.849962 6.103052 6 7 8 9 10 6 C 0.000000 7 H 1.099754 0.000000 8 H 1.098077 1.762587 0.000000 9 C 1.548492 2.160697 2.177944 0.000000 10 H 2.177944 2.514507 3.082305 1.098077 0.000000 11 H 2.160697 3.059137 2.514507 1.099754 1.762587 12 C 2.540407 2.757182 2.771724 1.503695 2.140958 13 H 2.881420 3.184611 2.674215 2.209402 3.095804 14 C 3.592269 3.505685 3.975257 2.520977 2.647346 15 H 3.895580 3.716449 4.522734 2.788915 2.459645 16 H 4.479429 4.323747 4.692940 3.511404 3.731347 11 12 13 14 15 11 H 0.000000 12 C 2.143119 0.000000 13 H 2.553926 1.091916 0.000000 14 C 3.232667 1.333434 2.092661 0.000000 15 H 3.552723 2.117759 3.075817 1.088535 0.000000 16 H 4.144961 2.118991 2.436025 1.086794 1.849747 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 2.993478 -0.224386 0.138364 2 1 0 3.022995 -1.312467 0.127566 3 1 0 3.919365 0.283222 0.395635 4 6 0 1.879763 0.447684 -0.154909 5 1 0 1.899177 1.539131 -0.129481 6 6 0 0.557335 -0.174774 -0.508220 7 1 0 0.235833 0.170539 -1.501625 8 1 0 0.666150 -1.265434 -0.574520 9 6 0 -0.557335 0.174774 0.508220 10 1 0 -0.666150 1.265434 0.574520 11 1 0 -0.235833 -0.170539 1.501625 12 6 0 -1.879763 -0.447684 0.154909 13 1 0 -1.899177 -1.539131 0.129481 14 6 0 -2.993478 0.224386 -0.138364 15 1 0 -3.022995 1.312467 -0.127566 16 1 0 -3.919365 -0.283222 -0.395635 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1655650 1.3376772 1.3180042 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5520995600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\anti2_B3LYP_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000165 0.000099 0.000173 Ang= -0.03 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 (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611698328 A.U. after 9 cycles NFock= 9 Conv=0.64D-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 0.000032818 -0.000150795 -0.000069121 2 1 0.000048117 0.000001334 0.000030501 3 1 0.000037917 0.000000846 -0.000022298 4 6 0.000187277 0.000243640 0.000139766 5 1 -0.000112342 -0.000029322 0.000013742 6 6 -0.000321404 -0.000218885 -0.000246302 7 1 0.000064531 -0.000003276 0.000044832 8 1 0.000021508 0.000065056 0.000080732 9 6 0.000321404 0.000218885 0.000246302 10 1 -0.000021508 -0.000065056 -0.000080732 11 1 -0.000064531 0.000003276 -0.000044832 12 6 -0.000187277 -0.000243640 -0.000139766 13 1 0.000112342 0.000029322 -0.000013742 14 6 -0.000032818 0.000150795 0.000069121 15 1 -0.000048117 -0.000001334 -0.000030501 16 1 -0.000037917 -0.000000846 0.000022298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321404 RMS 0.000127588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224377 RMS 0.000062862 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.91D-05 DEPred=-1.62D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.17D-02 DXNew= 5.6531D-01 2.1509D-01 Trust test= 1.17D+00 RLast= 7.17D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00324 0.00648 0.01693 0.01704 Eigenvalues --- 0.03128 0.03198 0.03198 0.03224 0.04028 Eigenvalues --- 0.04032 0.05394 0.05426 0.09189 0.09333 Eigenvalues --- 0.12841 0.12903 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16886 0.21796 0.21943 Eigenvalues --- 0.22000 0.22044 0.27208 0.31463 0.33653 Eigenvalues --- 0.35278 0.35331 0.35425 0.35807 0.36367 Eigenvalues --- 0.36521 0.36648 0.36752 0.36807 0.37485 Eigenvalues --- 0.62900 0.69581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.80362915D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35817 -0.47569 0.11752 Iteration 1 RMS(Cart)= 0.00604294 RMS(Int)= 0.00001221 Iteration 2 RMS(Cart)= 0.00001802 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 1.84D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R2 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R3 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R4 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R5 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R6 2.07823 -0.00006 0.00012 -0.00003 0.00009 2.07832 R7 2.07507 -0.00007 -0.00003 0.00000 -0.00003 2.07504 R8 2.92622 0.00000 -0.00044 -0.00035 -0.00079 2.92543 R9 2.07507 -0.00007 -0.00003 0.00000 -0.00003 2.07504 R10 2.07823 -0.00006 0.00012 -0.00003 0.00009 2.07832 R11 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R12 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R13 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R14 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R15 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 A1 2.03322 -0.00005 0.00011 -0.00014 -0.00004 2.03319 A2 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A3 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A4 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A5 2.18655 0.00000 0.00039 -0.00027 0.00011 2.18667 A6 2.02070 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A7 1.91703 -0.00001 -0.00011 -0.00044 -0.00056 1.91648 A8 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A9 1.96643 -0.00004 0.00096 -0.00074 0.00021 1.96664 A10 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A11 1.88769 0.00003 0.00002 0.00039 0.00041 1.88810 A12 1.91259 0.00002 0.00015 0.00013 0.00029 1.91287 A13 1.91259 0.00002 0.00015 0.00013 0.00029 1.91287 A14 1.88769 0.00003 0.00002 0.00039 0.00041 1.88810 A15 1.96643 -0.00004 0.00096 -0.00074 0.00021 1.96664 A16 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A17 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A18 1.91703 -0.00001 -0.00011 -0.00044 -0.00056 1.91648 A19 2.02070 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A20 2.18655 0.00000 0.00039 -0.00027 0.00011 2.18667 A21 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A22 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A23 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A24 2.03322 -0.00005 0.00011 -0.00014 -0.00004 2.03319 D1 3.14041 0.00000 -0.00072 0.00087 0.00015 3.14055 D2 0.01538 -0.00003 -0.00102 -0.00113 -0.00215 0.01323 D3 -0.00646 -0.00001 -0.00003 -0.00033 -0.00036 -0.00682 D4 -3.13149 -0.00003 -0.00032 -0.00233 -0.00265 -3.13414 D5 -2.12649 0.00004 0.00614 0.00601 0.01215 -2.11434 D6 -0.08549 0.00005 0.00491 0.00661 0.01152 -0.07397 D7 2.05108 0.00005 0.00555 0.00632 0.01188 2.06296 D8 1.03120 0.00002 0.00585 0.00407 0.00992 1.04112 D9 3.07220 0.00003 0.00462 0.00466 0.00929 3.08149 D10 -1.07441 0.00002 0.00527 0.00438 0.00964 -1.06477 D11 1.00322 0.00002 -0.00038 0.00032 -0.00007 1.00315 D12 -1.01924 -0.00003 0.00049 -0.00076 -0.00028 -1.01952 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11913 0.00005 -0.00087 0.00108 0.00021 -1.11892 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01924 0.00003 -0.00049 0.00076 0.00028 1.01952 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11913 -0.00005 0.00087 -0.00108 -0.00021 1.11892 D19 -1.00322 -0.00002 0.00038 -0.00032 0.00007 -1.00315 D20 1.07441 -0.00002 -0.00527 -0.00438 -0.00964 1.06477 D21 -2.05108 -0.00005 -0.00555 -0.00632 -0.01188 -2.06296 D22 -3.07220 -0.00003 -0.00462 -0.00466 -0.00929 -3.08149 D23 0.08549 -0.00005 -0.00491 -0.00661 -0.01152 0.07397 D24 -1.03120 -0.00002 -0.00585 -0.00407 -0.00992 -1.04112 D25 2.12649 -0.00004 -0.00614 -0.00601 -0.01215 2.11434 D26 -0.01538 0.00003 0.00102 0.00113 0.00215 -0.01323 D27 3.13149 0.00003 0.00032 0.00233 0.00265 3.13414 D28 -3.14041 0.00000 0.00072 -0.00087 -0.00015 -3.14055 D29 0.00646 0.00001 0.00003 0.00033 0.00036 0.00682 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.015943 0.001800 NO RMS Displacement 0.006041 0.001200 NO Predicted change in Energy=-2.420739D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996427 -0.224852 0.136389 2 1 0 3.028404 -1.312785 0.121020 3 1 0 3.922023 0.283796 0.392613 4 6 0 1.880494 0.446291 -0.150825 5 1 0 1.897683 1.537647 -0.121044 6 6 0 0.558773 -0.177137 -0.505497 7 1 0 0.241136 0.164078 -1.501608 8 1 0 0.667579 -1.268064 -0.566953 9 6 0 -0.558773 0.177137 0.505497 10 1 0 -0.667579 1.268064 0.566953 11 1 0 -0.241136 -0.164078 1.501608 12 6 0 -1.880494 -0.446291 0.150825 13 1 0 -1.897683 -1.537647 0.121044 14 6 0 -2.996427 0.224852 -0.136389 15 1 0 -3.028404 1.312785 -0.121020 16 1 0 -3.922023 -0.283796 -0.392613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088512 0.000000 3 H 1.086785 1.849699 0.000000 4 C 1.333503 2.118005 2.118861 0.000000 5 H 2.092823 3.076051 2.435967 1.091898 0.000000 6 C 2.521200 2.789498 3.511483 1.503795 2.209291 7 H 3.228920 3.547239 4.141416 2.142837 2.556716 8 H 2.646982 2.459431 3.731010 2.140873 3.095804 9 C 3.596843 3.903271 4.483486 2.540319 2.877102 10 H 3.979840 4.529893 4.697193 2.771857 2.669567 11 H 3.514162 3.730341 4.331553 2.757607 3.178587 12 C 4.881966 4.984875 5.853263 3.877205 4.276043 13 H 5.067147 4.931217 6.104128 4.276043 4.890894 14 C 6.015890 6.223277 6.938895 4.881966 5.067147 15 H 6.223277 6.605840 7.044932 4.984875 4.931217 16 H 6.938895 7.044932 7.903656 5.853263 6.104128 6 7 8 9 10 6 C 0.000000 7 H 1.099799 0.000000 8 H 1.098061 1.762516 0.000000 9 C 1.548071 2.160670 2.177772 0.000000 10 H 2.177772 2.514656 3.082262 1.098061 0.000000 11 H 2.160670 3.059343 2.514656 1.099799 1.762516 12 C 2.540319 2.757607 2.771857 1.503795 2.140873 13 H 2.877102 3.178587 2.669567 2.209291 3.095804 14 C 3.596843 3.514162 3.979840 2.521200 2.646982 15 H 3.903271 3.730341 4.529893 2.789498 2.459431 16 H 4.483486 4.331553 4.697193 3.511483 3.731010 11 12 13 14 15 11 H 0.000000 12 C 2.142837 0.000000 13 H 2.556716 1.091898 0.000000 14 C 3.228920 1.333503 2.092823 0.000000 15 H 3.547239 2.118005 3.076051 1.088512 0.000000 16 H 4.141416 2.118861 2.435967 1.086785 1.849699 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 2.996427 -0.224852 0.136389 2 1 0 3.028404 -1.312785 0.121020 3 1 0 3.922023 0.283796 0.392613 4 6 0 1.880494 0.446291 -0.150825 5 1 0 1.897683 1.537647 -0.121044 6 6 0 0.558773 -0.177137 -0.505497 7 1 0 0.241136 0.164078 -1.501608 8 1 0 0.667579 -1.268064 -0.566953 9 6 0 -0.558773 0.177137 0.505497 10 1 0 -0.667579 1.268064 0.566953 11 1 0 -0.241136 -0.164078 1.501608 12 6 0 -1.880494 -0.446291 0.150825 13 1 0 -1.897683 -1.537647 0.121044 14 6 0 -2.996427 0.224852 -0.136389 15 1 0 -3.028404 1.312785 -0.121020 16 1 0 -3.922023 -0.283796 -0.392613 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2389552 1.3359601 1.3158087 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5195584966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\anti2_B3LYP_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000094 0.000085 0.000105 Ang= -0.02 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 (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. SCF Done: E(RB3LYP) = -234.611701936 A.U. after 8 cycles NFock= 8 Conv=0.53D-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 -0.000030396 -0.000046849 -0.000066397 2 1 0.000025000 -0.000005079 0.000021425 3 1 0.000042925 -0.000005831 0.000021611 4 6 0.000226767 0.000129390 0.000047639 5 1 -0.000081584 -0.000015216 0.000004371 6 6 -0.000182597 -0.000186786 -0.000222819 7 1 0.000032808 0.000014011 0.000053008 8 1 0.000015236 0.000050676 0.000059484 9 6 0.000182597 0.000186786 0.000222819 10 1 -0.000015236 -0.000050676 -0.000059484 11 1 -0.000032808 -0.000014011 -0.000053008 12 6 -0.000226767 -0.000129390 -0.000047639 13 1 0.000081584 0.000015216 -0.000004371 14 6 0.000030396 0.000046849 0.000066397 15 1 -0.000025000 0.000005079 -0.000021425 16 1 -0.000042925 0.000005831 -0.000021611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226767 RMS 0.000095005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195547 RMS 0.000046340 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.61D-06 DEPred=-2.42D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-02 DXNew= 5.6531D-01 1.1324D-01 Trust test= 1.49D+00 RLast= 3.77D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00648 0.01704 0.01751 Eigenvalues --- 0.03142 0.03198 0.03198 0.03301 0.04027 Eigenvalues --- 0.04029 0.05341 0.05392 0.09193 0.09337 Eigenvalues --- 0.12843 0.12901 0.15977 0.15999 0.16000 Eigenvalues --- 0.16000 0.16023 0.16181 0.21776 0.21943 Eigenvalues --- 0.22000 0.22075 0.27550 0.31463 0.32549 Eigenvalues --- 0.35114 0.35331 0.35425 0.35454 0.36367 Eigenvalues --- 0.36417 0.36648 0.36707 0.36807 0.37815 Eigenvalues --- 0.62900 0.68516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.24987752D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50863 -0.45746 -0.16145 0.11027 Iteration 1 RMS(Cart)= 0.00309865 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 ClnCor: largest displacement from symmetrization is 8.79D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R2 2.05373 0.00004 0.00004 0.00008 0.00012 2.05384 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 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R6 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R7 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R8 2.92543 0.00009 0.00004 0.00009 0.00014 2.92557 R9 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R10 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R11 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 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 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R15 2.05373 0.00004 0.00004 0.00008 0.00012 2.05384 A1 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 A2 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A3 2.12698 0.00002 -0.00008 0.00013 0.00005 2.12703 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 -0.00024 -0.00043 1.91605 A8 1.91557 -0.00001 -0.00028 0.00006 -0.00021 1.91536 A9 1.96664 -0.00001 -0.00004 -0.00011 -0.00015 1.96650 A10 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A11 1.88810 0.00000 0.00010 0.00008 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 0.00008 0.00017 1.88827 A15 1.96664 -0.00001 -0.00004 -0.00011 -0.00015 1.96650 A16 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A17 1.91557 -0.00001 -0.00028 0.00006 -0.00021 1.91536 A18 1.91648 -0.00001 -0.00020 -0.00024 -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 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A23 2.12698 0.00002 -0.00008 0.00013 0.00005 2.12703 A24 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 D1 3.14055 -0.00002 -0.00007 -0.00075 -0.00082 3.13974 D2 0.01323 -0.00001 -0.00094 0.00018 -0.00077 0.01246 D3 -0.00682 0.00001 0.00004 0.00006 0.00011 -0.00671 D4 -3.13414 0.00002 -0.00083 0.00099 0.00016 -3.13398 D5 -2.11434 0.00000 0.00518 0.00039 0.00557 -2.10877 D6 -0.07397 0.00002 0.00527 0.00059 0.00586 -0.06811 D7 2.06296 0.00001 0.00522 0.00053 0.00575 2.06871 D8 1.04112 0.00001 0.00432 0.00129 0.00561 1.04672 D9 3.08149 0.00003 0.00440 0.00149 0.00590 3.08739 D10 -1.06477 0.00002 0.00436 0.00143 0.00578 -1.05899 D11 1.00315 0.00002 0.00028 0.00001 0.00029 1.00345 D12 -1.01952 -0.00002 -0.00020 -0.00031 -0.00052 -1.02004 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11892 0.00003 0.00048 0.00033 0.00081 -1.11810 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01952 0.00002 0.00020 0.00031 0.00052 1.02004 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11892 -0.00003 -0.00048 -0.00033 -0.00081 1.11810 D19 -1.00315 -0.00002 -0.00028 -0.00001 -0.00029 -1.00345 D20 1.06477 -0.00002 -0.00436 -0.00143 -0.00578 1.05899 D21 -2.06296 -0.00001 -0.00522 -0.00053 -0.00575 -2.06871 D22 -3.08149 -0.00003 -0.00440 -0.00149 -0.00590 -3.08739 D23 0.07397 -0.00002 -0.00527 -0.00059 -0.00586 0.06811 D24 -1.04112 -0.00001 -0.00432 -0.00129 -0.00561 -1.04672 D25 2.11434 0.00000 -0.00518 -0.00039 -0.00557 2.10877 D26 -0.01323 0.00001 0.00094 -0.00018 0.00077 -0.01246 D27 3.13414 -0.00002 0.00083 -0.00099 -0.00016 3.13398 D28 -3.14055 0.00002 0.00007 0.00075 0.00082 -3.13974 D29 0.00682 -0.00001 -0.00004 -0.00006 -0.00011 0.00671 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008172 0.001800 NO RMS Displacement 0.003098 0.001200 NO Predicted change in Energy=-7.556862D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998086 -0.225064 0.135053 2 1 0 3.031310 -1.312922 0.117498 3 1 0 3.923407 0.283912 0.391875 4 6 0 1.881103 0.445593 -0.149265 5 1 0 1.896443 1.536867 -0.116720 6 6 0 0.559386 -0.178539 -0.504379 7 1 0 0.243543 0.160754 -1.501630 8 1 0 0.668216 -1.269530 -0.562910 9 6 0 -0.559386 0.178539 0.504379 10 1 0 -0.668216 1.269530 0.562910 11 1 0 -0.243543 -0.160754 1.501630 12 6 0 -1.881103 -0.445593 0.149265 13 1 0 -1.896443 -1.536867 0.116720 14 6 0 -2.998086 0.225064 -0.135053 15 1 0 -3.031310 1.312922 -0.117498 16 1 0 -3.923407 -0.283912 -0.391875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849594 0.000000 4 C 1.333517 2.118140 2.118956 0.000000 5 H 2.093180 3.076374 2.436625 1.091866 0.000000 6 C 2.521565 2.789976 3.511946 1.504188 2.209212 7 H 3.227242 3.544707 4.140281 2.142809 2.558074 8 H 2.646952 2.459482 3.731094 2.140992 3.095722 9 C 3.599292 3.907331 4.485442 2.540582 2.874355 10 H 3.982291 4.533646 4.699329 2.772200 2.666616 11 H 3.518497 3.737376 4.335061 2.758121 3.174982 12 C 4.884191 4.988494 5.855200 3.877825 4.274430 13 H 5.067305 4.932840 6.104228 4.274430 4.887568 14 C 6.019106 6.227584 6.941770 4.884191 5.067305 15 H 6.227584 6.611025 7.048859 4.988494 4.932840 16 H 6.941770 7.048859 7.906274 5.855200 6.104228 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 1.548143 2.160806 2.177847 0.000000 10 H 2.177847 2.514561 3.082264 1.097967 0.000000 11 H 2.160806 3.059443 2.514561 1.099721 1.762741 12 C 2.540582 2.758121 2.772200 1.504188 2.140992 13 H 2.874355 3.174982 2.666616 2.209212 3.095722 14 C 3.599292 3.518497 3.982291 2.521565 2.646952 15 H 3.907331 3.737376 4.533646 2.789976 2.459482 16 H 4.485442 4.335061 4.699329 3.511946 3.731094 11 12 13 14 15 11 H 0.000000 12 C 2.142809 0.000000 13 H 2.558074 1.091866 0.000000 14 C 3.227242 1.333517 2.093180 0.000000 15 H 3.544707 2.118140 3.076374 1.088507 0.000000 16 H 4.140281 2.118956 2.436625 1.086846 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 2.998086 -0.225064 0.135053 2 1 0 3.031310 -1.312922 0.117498 3 1 0 3.923407 0.283912 0.391875 4 6 0 1.881103 0.445593 -0.149265 5 1 0 1.896443 1.536867 -0.116720 6 6 0 0.559386 -0.178539 -0.504379 7 1 0 0.243543 0.160754 -1.501630 8 1 0 0.668216 -1.269530 -0.562910 9 6 0 -0.559386 0.178539 0.504379 10 1 0 -0.668216 1.269530 0.562910 11 1 0 -0.243543 -0.160754 1.501630 12 6 0 -1.881103 -0.445593 0.149265 13 1 0 -1.896443 -1.536867 0.116720 14 6 0 -2.998086 0.225064 -0.135053 15 1 0 -3.031310 1.312922 -0.117498 16 1 0 -3.923407 -0.283912 -0.391875 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706439 1.3349202 1.3145443 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4886501931 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\anti2_B3LYP_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000006 0.000056 Ang= -0.01 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 (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. SCF Done: E(RB3LYP) = -234.611702796 A.U. after 7 cycles NFock= 7 Conv=0.79D-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 -0.000014470 0.000014286 0.000005781 2 1 0.000002828 -0.000005120 -0.000005273 3 1 0.000009531 -0.000006610 -0.000009431 4 6 0.000020829 -0.000006004 0.000027399 5 1 -0.000008295 0.000002202 -0.000016282 6 6 -0.000014637 -0.000015965 -0.000036559 7 1 -0.000008622 -0.000003525 0.000002528 8 1 0.000001335 0.000004193 0.000008879 9 6 0.000014637 0.000015965 0.000036559 10 1 -0.000001335 -0.000004193 -0.000008879 11 1 0.000008622 0.000003525 -0.000002528 12 6 -0.000020829 0.000006004 -0.000027399 13 1 0.000008295 -0.000002202 0.000016282 14 6 0.000014470 -0.000014286 -0.000005781 15 1 -0.000002828 0.000005120 0.000005273 16 1 -0.000009531 0.000006610 0.000009431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036559 RMS 0.000013368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015227 RMS 0.000006494 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.60D-07 DEPred=-7.56D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.01D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00648 0.01705 0.01765 Eigenvalues --- 0.03142 0.03198 0.03198 0.03342 0.04029 Eigenvalues --- 0.04033 0.04856 0.05392 0.09217 0.09336 Eigenvalues --- 0.12841 0.12927 0.14637 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16095 0.21618 0.21944 Eigenvalues --- 0.22000 0.22055 0.27276 0.30153 0.31463 Eigenvalues --- 0.35054 0.35331 0.35417 0.35425 0.36367 Eigenvalues --- 0.36424 0.36648 0.36708 0.36807 0.37872 Eigenvalues --- 0.62900 0.68083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.75136434D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90581 0.19712 -0.13692 0.03005 0.00395 Iteration 1 RMS(Cart)= 0.00007977 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 6.99D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R2 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 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 2.84250 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 2.84250 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 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R15 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 A1 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03286 A2 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A3 2.12703 0.00001 -0.00001 0.00009 0.00008 2.12712 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 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A23 2.12703 0.00001 -0.00001 0.00009 0.00008 2.12712 A24 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03286 D1 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 D2 0.01246 0.00000 0.00000 0.00005 0.00005 0.01251 D3 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671 D4 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419 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 2.06871 0.00000 -0.00011 0.00004 -0.00006 2.06864 D8 1.04672 -0.00001 -0.00032 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 0.00000 -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 0.00000 0.00027 1.05925 D21 -2.06871 0.00000 0.00011 -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 0.00032 -0.00002 0.00029 -1.04643 D25 2.10877 0.00000 0.00016 -0.00007 0.00009 2.10886 D26 -0.01246 0.00000 0.00000 -0.00005 -0.00005 -0.01251 D27 3.13398 0.00001 0.00017 0.00004 0.00021 3.13419 D28 -3.13974 -0.00001 -0.00015 -0.00010 -0.00025 -3.13999 D29 0.00671 0.00000 0.00001 -0.00001 0.00000 0.00671 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000221 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.603035D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -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) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4778 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6516 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8701 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9815 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2867 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7272 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7814 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7419 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6721 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.66 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1899 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6059 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6059 -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) 106.66 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7419 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7814 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7272 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2867 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9815 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6516 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8701 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4778 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.8937 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.714 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3843 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.5641 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -120.8235 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -3.9022 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.5282 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 59.9729 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 176.8943 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6754 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.4932 -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) -64.0627 -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) 64.0627 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4932 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6754 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5282 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.8943 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.9022 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -59.9729 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.8235 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.714 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5641 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.8937 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3843 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998086 -0.225064 0.135053 2 1 0 3.031310 -1.312922 0.117498 3 1 0 3.923407 0.283912 0.391875 4 6 0 1.881103 0.445593 -0.149265 5 1 0 1.896443 1.536867 -0.116720 6 6 0 0.559386 -0.178539 -0.504379 7 1 0 0.243543 0.160754 -1.501630 8 1 0 0.668216 -1.269530 -0.562910 9 6 0 -0.559386 0.178539 0.504379 10 1 0 -0.668216 1.269530 0.562910 11 1 0 -0.243543 -0.160754 1.501630 12 6 0 -1.881103 -0.445593 0.149265 13 1 0 -1.896443 -1.536867 0.116720 14 6 0 -2.998086 0.225064 -0.135053 15 1 0 -3.031310 1.312922 -0.117498 16 1 0 -3.923407 -0.283912 -0.391875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849594 0.000000 4 C 1.333517 2.118140 2.118956 0.000000 5 H 2.093180 3.076374 2.436625 1.091866 0.000000 6 C 2.521565 2.789976 3.511946 1.504188 2.209212 7 H 3.227242 3.544707 4.140281 2.142809 2.558074 8 H 2.646952 2.459482 3.731094 2.140992 3.095722 9 C 3.599292 3.907331 4.485442 2.540582 2.874355 10 H 3.982291 4.533646 4.699329 2.772200 2.666616 11 H 3.518497 3.737376 4.335061 2.758121 3.174982 12 C 4.884191 4.988494 5.855200 3.877825 4.274430 13 H 5.067305 4.932840 6.104228 4.274430 4.887568 14 C 6.019106 6.227584 6.941770 4.884191 5.067305 15 H 6.227584 6.611025 7.048859 4.988494 4.932840 16 H 6.941770 7.048859 7.906274 5.855200 6.104228 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 1.548143 2.160806 2.177847 0.000000 10 H 2.177847 2.514561 3.082264 1.097967 0.000000 11 H 2.160806 3.059443 2.514561 1.099721 1.762741 12 C 2.540582 2.758121 2.772200 1.504188 2.140992 13 H 2.874355 3.174982 2.666616 2.209212 3.095722 14 C 3.599292 3.518497 3.982291 2.521565 2.646952 15 H 3.907331 3.737376 4.533646 2.789976 2.459482 16 H 4.485442 4.335061 4.699329 3.511946 3.731094 11 12 13 14 15 11 H 0.000000 12 C 2.142809 0.000000 13 H 2.558074 1.091866 0.000000 14 C 3.227242 1.333517 2.093180 0.000000 15 H 3.544707 2.118140 3.076374 1.088507 0.000000 16 H 4.140281 2.118956 2.436625 1.086846 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 2.998086 -0.225064 0.135053 2 1 0 3.031310 -1.312922 0.117498 3 1 0 3.923407 0.283912 0.391875 4 6 0 1.881103 0.445593 -0.149265 5 1 0 1.896443 1.536867 -0.116720 6 6 0 0.559386 -0.178539 -0.504379 7 1 0 0.243543 0.160754 -1.501630 8 1 0 0.668216 -1.269530 -0.562910 9 6 0 -0.559386 0.178539 0.504379 10 1 0 -0.668216 1.269530 0.562910 11 1 0 -0.243543 -0.160754 1.501630 12 6 0 -1.881103 -0.445593 0.149265 13 1 0 -1.896443 -1.536867 0.116720 14 6 0 -2.998086 0.225064 -0.135053 15 1 0 -3.031310 1.312922 -0.117498 16 1 0 -3.923407 -0.283912 -0.391875 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706439 1.3349202 1.3145443 ********************************************************************** 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 1.48764 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 0.368722 0.365378 0.684998 -0.047490 -0.032351 2 H 0.368722 0.574895 -0.043775 -0.035273 0.006120 -0.012410 3 H 0.365378 -0.043775 0.568443 -0.024702 -0.008201 0.004904 4 C 0.684998 -0.035273 -0.024702 4.770363 0.367102 0.388355 5 H -0.047490 0.006120 -0.008201 0.367102 0.610139 -0.056889 6 C -0.032351 -0.012410 0.004904 0.388355 -0.056889 5.054573 7 H 0.000825 0.000154 -0.000207 -0.032384 -0.001959 0.363102 8 H -0.006777 0.007090 0.000054 -0.037936 0.005400 0.367797 9 C -0.001603 0.000191 -0.000103 -0.041045 -0.002103 0.351923 10 H 0.000082 0.000020 0.000005 -0.002063 0.004040 -0.038447 11 H 0.001655 0.000066 -0.000051 0.000499 -0.000168 -0.043998 12 C -0.000045 -0.000008 0.000002 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 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000825 -0.006777 -0.001603 0.000082 0.001655 -0.000045 2 H 0.000154 0.007090 0.000191 0.000020 0.000066 -0.000008 3 H -0.000207 0.000054 -0.000103 0.000005 -0.000051 0.000002 4 C -0.032384 -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 0.596268 -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 0.388355 10 H -0.004591 0.005352 0.367797 0.597700 -0.035492 -0.037936 11 H 0.006300 -0.004591 0.363102 -0.035492 0.596268 -0.032384 12 C 0.000499 -0.002063 0.388355 -0.037936 -0.032384 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 0.000066 0.000020 -0.012410 0.007090 0.000154 -0.035273 16 H -0.000051 0.000005 0.004904 0.000054 -0.000207 -0.024702 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002103 -0.001603 0.000191 -0.000103 7 H -0.000168 0.001655 0.000066 -0.000051 8 H 0.004040 0.000082 0.000020 0.000005 9 C -0.056889 -0.032351 -0.012410 0.004904 10 H 0.005400 -0.006777 0.007090 0.000054 11 H -0.001959 0.000825 0.000154 -0.000207 12 C 0.367102 0.684998 -0.035273 -0.024702 13 H 0.610139 -0.047490 0.006120 -0.008201 14 C -0.047490 5.007037 0.368722 0.365378 15 H 0.006120 0.368722 0.574895 -0.043775 16 H -0.008201 0.365378 -0.043775 0.568443 Mulliken charges: 1 1 C -0.340432 2 H 0.134207 3 H 0.138252 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 0.134207 16 H 0.138252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067973 4 C 0.082121 6 C -0.014148 9 C -0.014148 12 C 0.082121 14 C -0.067973 Electronic spatial extent (au): = 926.1817 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= -38.3817 YY= -35.7636 ZZ= -40.5729 XY= 0.0857 XZ= 1.1517 YZ= -0.1039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1423 YY= 2.4758 ZZ= -2.3335 XY= 0.0857 XZ= 1.1517 YZ= -0.1039 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= -1038.2637 YYYY= -100.1727 ZZZZ= -84.2136 XXXY= 8.1727 XXXZ= 27.9415 YYYX= 0.5014 YYYZ= -0.9528 ZZZX= -0.2127 ZZZY= -2.0412 XXYY= -187.2615 XXZZ= -215.7683 YYZZ= -33.3412 XXYZ= 1.7338 YYXZ= 0.3464 ZZXY= 0.8794 N-N= 2.114886501931D+02 E-N=-9.649439661551D+02 KE= 2.322230993606D+02 Symmetry AG KE= 1.176805869610D+02 Symmetry AU KE= 1.145425123996D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|6-31G(d)|C6H10|MKN112|13-Oc t-2015|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required| |0,1|C,2.9980855649,-0.2250641293,0.1350525762|H,3.0313104157,-1.31292 24741,0.117497898|H,3.9234066017,0.2839118446,0.3918747676|C,1.8811031 655,0.4455931728,-0.1492645645|H,1.8964434405,1.5368665802,-0.11671971 65|C,0.5593861789,-0.1785390306,-0.5043786734|H,0.2435428018,0.1607536 688,-1.5016301699|H,0.6682157775,-1.2695302768,-0.5629100369|C,-0.5593 861789,0.1785390306,0.5043786734|H,-0.6682157775,1.2695302768,0.562910 0369|H,-0.2435428018,-0.1607536688,1.5016301699|C,-1.8811031655,-0.445 5931728,0.1492645645|H,-1.8964434405,-1.5368665802,0.1167197165|C,-2.9 980855649,0.2250641293,-0.1350525762|H,-3.0313104157,1.3129224741,-0.1 17497898|H,-3.9234066017,-0.2839118446,-0.3918747676||Version=EM64W-G0 9RevD.01|State=1-AG|HF=-234.6117028|RMSD=7.866e-009|RMSF=1.337e-005|Di pole=0.,0.,0.|Quadrupole=-0.1058046,1.8407034,-1.7348988,0.0637088,0.8 562733,-0.0772546|PG=CI [X(C6H10)]||@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 16:36:13 2015.