Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6640. 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 23-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Anti2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.2766 -0.50152 0. H -0.91994 -1.51033 0. H -0.91992 0.00288 -0.87365 C -0.76325 0.22444 1.2574 H -1.11831 1.23381 1.25643 H -1.12152 -0.27883 2.13106 C 0.77674 0.22198 1.25881 H 1.31145 0.75406 0.49994 C -2.8166 -0.5015 0. H -3.34977 -1.11025 0.70004 C -3.49883 0.26687 -0.88359 H -2.97118 0.87768 -1.58601 H -4.56881 0.26271 -0.87879 C 1.45704 -0.45179 2.21788 H 0.92814 -1.00678 2.9643 H 2.52673 -0.42863 2.22876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4713 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(4,7,14) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,14) 119.8865 estimate D2E/DX2 ! ! A16 A(1,9,10) 119.8865 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.2269 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(9,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.227 estimate D2E/DX2 ! ! A23 A(7,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.1111 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 59.8889 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 179.8889 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.1111 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -60.1111 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 59.8889 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 179.8889 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 48.99 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -131.01 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 168.99 estimate D2E/DX2 ! ! D13 D(3,1,9,11) -11.01 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -71.01 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 108.99 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 65.0988 estimate D2E/DX2 ! ! D17 D(1,4,7,14) -114.9 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -54.9012 estimate D2E/DX2 ! ! D19 D(5,4,7,14) 125.1 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -174.9012 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 5.1 estimate D2E/DX2 ! ! D22 D(4,7,14,15) 1.6043 estimate D2E/DX2 ! ! D23 D(4,7,14,16) -178.3914 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -178.3945 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 1.6098 estimate D2E/DX2 ! ! D26 D(1,9,11,12) 0.0 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 180.0 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 180.0 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276596 -0.501520 0.000000 2 1 0 -0.919941 -1.510330 0.000000 3 1 0 -0.919923 0.002878 -0.873652 4 6 0 -0.763254 0.224437 1.257405 5 1 0 -1.118310 1.233810 1.256428 6 1 0 -1.121523 -0.278831 2.131055 7 6 0 0.776744 0.221980 1.258813 8 1 0 1.311451 0.754056 0.499944 9 6 0 -2.816596 -0.501501 0.000000 10 1 0 -3.349767 -1.110246 0.700041 11 6 0 -3.498830 0.266871 -0.883589 12 1 0 -2.971180 0.877684 -1.586008 13 1 0 -4.568811 0.262712 -0.878792 14 6 0 1.457036 -0.451787 2.217879 15 1 0 0.928139 -1.006781 2.964303 16 1 0 2.526731 -0.428631 2.228764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024609 2.468154 1.070000 0.000000 6 H 2.148263 2.469538 3.024610 1.070000 1.747303 7 C 2.514809 2.732077 2.733878 1.540000 2.148263 8 H 2.919658 3.218152 2.725814 2.271265 2.589628 9 C 1.540000 2.148263 2.148263 2.514809 2.733878 10 H 2.271265 2.560113 3.101564 2.963458 3.283833 11 C 2.511867 3.254203 2.592403 3.474051 3.343877 12 H 2.699859 3.524998 2.341023 3.658780 3.411655 13 H 3.492135 4.150928 3.658131 4.364295 4.172307 14 C 3.520540 3.418994 3.926094 2.511867 3.224599 15 H 3.728704 3.529313 4.377744 2.700038 3.482103 16 H 4.408854 4.244645 4.657317 3.491996 4.122556 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 3.105921 1.070000 0.000000 9 C 2.732078 3.875580 4.343632 0.000000 10 H 2.775630 4.372087 5.024203 1.070000 0.000000 11 C 3.877816 4.782513 5.028948 1.355200 2.103938 12 H 4.309909 4.750777 4.765229 2.107479 3.053066 13 H 4.608280 5.757253 6.059687 2.103938 2.421527 14 C 2.585811 1.355200 2.103938 4.815121 5.083577 15 H 2.329233 2.107479 3.052956 4.802649 4.841288 16 H 3.652635 2.103938 2.421667 5.789978 6.110223 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 5.890346 5.987165 6.812541 0.000000 15 H 6.002209 6.281817 6.826232 1.069999 0.000000 16 H 6.817466 6.818062 7.776990 1.070001 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526324 -0.098568 0.578677 2 1 0 -0.184021 0.378246 1.473316 3 1 0 -0.659937 -1.144479 0.760659 4 6 0 0.514575 0.099162 -0.538924 5 1 0 0.173167 -0.379305 -1.433022 6 1 0 0.646761 1.145021 -0.722243 7 6 0 1.856596 -0.519730 -0.105851 8 1 0 1.933459 -1.576773 0.041296 9 6 0 -1.867581 0.522778 0.146752 10 1 0 -1.969546 1.586536 0.092695 11 6 0 -2.919186 -0.273107 -0.165113 12 1 0 -2.823260 -1.337520 -0.112930 13 1 0 -3.848598 0.164416 -0.464558 14 6 0 2.940552 0.269843 0.089549 15 1 0 2.863366 1.330214 -0.031091 16 1 0 3.876809 -0.168633 0.365346 --------------------------------------------------------------------- Rotational constants (GHZ): 14.7834802 1.3855983 1.3625391 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4049120974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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 canonical form, NReq=4722519. 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(RHF) = -231.684397528 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17789 -11.17765 -11.16572 -11.16549 -11.16070 Alpha occ. eigenvalues -- -11.16068 -1.09395 -1.04160 -0.96936 -0.85977 Alpha occ. eigenvalues -- -0.76573 -0.75542 -0.66067 -0.63284 -0.60927 Alpha occ. eigenvalues -- -0.56026 -0.55644 -0.52970 -0.51013 -0.48970 Alpha occ. eigenvalues -- -0.45818 -0.36279 -0.34435 Alpha virt. eigenvalues -- 0.17698 0.18781 0.28211 0.29030 0.30463 Alpha virt. eigenvalues -- 0.32058 0.33547 0.34608 0.37282 0.37831 Alpha virt. eigenvalues -- 0.38494 0.38832 0.43480 0.49932 0.51820 Alpha virt. eigenvalues -- 0.57502 0.58660 0.85918 0.91704 0.93690 Alpha virt. eigenvalues -- 0.94537 0.98658 0.99205 1.00279 1.02521 Alpha virt. eigenvalues -- 1.08852 1.09689 1.10044 1.10350 1.11944 Alpha virt. eigenvalues -- 1.19125 1.23363 1.26386 1.30613 1.33059 Alpha virt. eigenvalues -- 1.36794 1.38362 1.39457 1.39757 1.40300 Alpha virt. eigenvalues -- 1.43005 1.46909 1.62260 1.66094 1.74211 Alpha virt. eigenvalues -- 1.77483 1.79825 1.98632 2.15969 2.22874 Alpha virt. eigenvalues -- 2.51225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464818 0.383303 0.393728 0.224011 -0.048172 -0.045427 2 H 0.383303 0.493541 -0.021471 -0.047802 0.003354 -0.000929 3 H 0.393728 -0.021471 0.490533 -0.045711 -0.000972 0.002965 4 C 0.224011 -0.047802 -0.045711 5.462680 0.383258 0.393509 5 H -0.048172 0.003354 -0.000972 0.383258 0.493088 -0.021341 6 H -0.045427 -0.000929 0.002965 0.393509 -0.021341 0.490095 7 C -0.087892 0.000697 -0.000389 0.279732 -0.044311 -0.045897 8 H -0.000040 0.000208 0.001077 -0.031868 -0.000241 0.001700 9 C 0.280729 -0.043736 -0.045665 -0.088359 0.000624 -0.000275 10 H -0.031654 -0.000442 0.001683 0.000161 0.000172 0.000890 11 C -0.085543 0.001543 0.000791 0.001043 0.001316 0.000195 12 H -0.002038 0.000070 0.002026 0.000126 0.000106 0.000003 13 H 0.002650 -0.000057 0.000083 -0.000078 -0.000011 0.000000 14 C 0.001435 0.000988 0.000155 -0.084173 0.001093 0.000958 15 H 0.000112 0.000073 0.000002 -0.002036 0.000073 0.002086 16 H -0.000079 -0.000009 0.000000 0.002673 -0.000058 0.000089 7 8 9 10 11 12 1 C -0.087892 -0.000040 0.280729 -0.031654 -0.085543 -0.002038 2 H 0.000697 0.000208 -0.043736 -0.000442 0.001543 0.000070 3 H -0.000389 0.001077 -0.045665 0.001683 0.000791 0.002026 4 C 0.279732 -0.031868 -0.088359 0.000161 0.001043 0.000126 5 H -0.044311 -0.000241 0.000624 0.000172 0.001316 0.000106 6 H -0.045897 0.001700 -0.000275 0.000890 0.000195 0.000003 7 C 5.287827 0.397313 0.005022 -0.000031 -0.000069 -0.000003 8 H 0.397313 0.447290 -0.000032 0.000000 0.000002 0.000000 9 C 0.005022 -0.000032 5.288330 0.397750 0.533005 -0.053247 10 H -0.000031 0.000000 0.397750 0.446717 -0.039194 0.001981 11 C -0.000069 0.000002 0.533005 -0.039194 5.215230 0.399618 12 H -0.000003 0.000000 -0.053247 0.001981 0.399618 0.463434 13 H 0.000001 0.000000 -0.051402 -0.001283 0.393628 -0.019042 14 C 0.534557 -0.039050 -0.000077 0.000002 0.000000 0.000000 15 H -0.053154 0.001982 -0.000003 0.000000 0.000000 0.000000 16 H -0.051591 -0.001276 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002650 0.001435 0.000112 -0.000079 2 H -0.000057 0.000988 0.000073 -0.000009 3 H 0.000083 0.000155 0.000002 0.000000 4 C -0.000078 -0.084173 -0.002036 0.002673 5 H -0.000011 0.001093 0.000073 -0.000058 6 H 0.000000 0.000958 0.002086 0.000089 7 C 0.000001 0.534557 -0.053154 -0.051591 8 H 0.000000 -0.039050 0.001982 -0.001276 9 C -0.051402 -0.000077 -0.000003 0.000001 10 H -0.001283 0.000002 0.000000 0.000000 11 C 0.393628 0.000000 0.000000 0.000000 12 H -0.019042 0.000000 0.000000 0.000000 13 H 0.465444 0.000000 0.000000 0.000000 14 C 0.000000 5.213436 0.399521 0.393523 15 H 0.000000 0.399521 0.463234 -0.019051 16 H 0.000000 0.393523 -0.019051 0.465876 Mulliken charges: 1 1 C -0.449941 2 H 0.230668 3 H 0.221164 4 C -0.447168 5 H 0.232022 6 H 0.221381 7 C -0.221811 8 H 0.222935 9 C -0.222667 10 H 0.223250 11 C -0.421563 12 H 0.206967 13 H 0.210067 14 C -0.422367 15 H 0.207161 16 H 0.209902 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001891 4 C 0.006235 7 C 0.001124 9 C 0.000583 11 C -0.004529 14 C -0.005304 Electronic spatial extent (au): = 901.7816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0021 Y= 0.0060 Z= 0.0105 Tot= 0.0123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4840 YY= -35.7385 ZZ= -42.2777 XY= -0.1803 XZ= 1.6103 YZ= -0.2550 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3173 YY= 3.4283 ZZ= -3.1110 XY= -0.1803 XZ= 1.6103 YZ= -0.2550 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6351 YYY= 0.0532 ZZZ= 0.1388 XYY= -0.1166 XXY= 0.3210 XXZ= -0.6855 XZZ= -0.2123 YZZ= 0.0128 YYZ= 0.1244 XYZ= -0.6411 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1012.4151 YYYY= -96.1554 ZZZZ= -90.0975 XXXY= -6.2385 XXXZ= 35.1785 YYYX= 0.2670 YYYZ= -1.6318 ZZZX= 0.8426 ZZZY= 1.1827 XXYY= -180.9939 XXZZ= -215.9571 YYZZ= -33.8839 XXYZ= -4.1593 YYXZ= 0.4428 ZZXY= 0.2493 N-N= 2.124049120974D+02 E-N=-9.628795747165D+02 KE= 2.311174897253D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030597034 0.001816430 0.014243746 2 1 0.005848022 -0.008788460 -0.000493169 3 1 0.002528626 0.002571397 -0.008720261 4 6 0.030428217 -0.003598202 -0.015445018 5 1 -0.005639648 0.008897189 0.000325591 6 1 -0.002466123 -0.002337978 0.008801404 7 6 0.004926721 -0.028902916 0.049822859 8 1 -0.002198056 0.003449146 -0.003432429 9 6 -0.005255727 0.032934871 -0.046411452 10 1 0.002146423 -0.002653933 0.003901088 11 6 0.020292095 -0.032387817 0.038345352 12 1 -0.002803978 0.001929821 -0.003390645 13 1 -0.002262096 0.004176081 -0.003560417 14 6 -0.020086652 0.028255621 -0.041465380 15 1 0.002818415 -0.000764965 0.004101960 16 1 0.002320796 -0.004596285 0.003376772 ------------------------------------------------------------------- Cartesian Forces: Max 0.049822859 RMS 0.017887477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043035437 RMS 0.008995744 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.43062041D-02 EMin= 2.36824120D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03437154 RMS(Int)= 0.00097389 Iteration 2 RMS(Cart)= 0.00140831 RMS(Int)= 0.00014832 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00014832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01024 0.00000 0.02647 0.02647 2.04848 R2 2.02201 0.00918 0.00000 0.02373 0.02373 2.04574 R3 2.91018 0.00853 0.00000 0.02847 0.02847 2.93865 R4 2.91018 -0.01212 0.00000 -0.04046 -0.04046 2.86972 R5 2.02201 0.01026 0.00000 0.02655 0.02655 2.04856 R6 2.02201 0.00911 0.00000 0.02357 0.02357 2.04558 R7 2.91018 -0.01220 0.00000 -0.04075 -0.04075 2.86943 R8 2.02201 0.00305 0.00000 0.00789 0.00789 2.02990 R9 2.56096 -0.04294 0.00000 -0.07756 -0.07756 2.48340 R10 2.02201 0.00299 0.00000 0.00774 0.00774 2.02975 R11 2.56096 -0.04304 0.00000 -0.07774 -0.07774 2.48322 R12 2.02201 0.00194 0.00000 0.00503 0.00503 2.02704 R13 2.02201 0.00223 0.00000 0.00577 0.00577 2.02777 R14 2.02201 0.00187 0.00000 0.00482 0.00482 2.02683 R15 2.02201 0.00226 0.00000 0.00583 0.00583 2.02784 A1 1.91063 -0.00005 0.00000 -0.01754 -0.01759 1.89304 A2 1.91063 -0.00344 0.00000 -0.01770 -0.01791 1.89273 A3 1.91063 -0.00024 0.00000 0.00804 0.00811 1.91874 A4 1.91063 0.00002 0.00000 0.00683 0.00679 1.91743 A5 1.91063 -0.00334 0.00000 -0.01498 -0.01522 1.89541 A6 1.91063 0.00704 0.00000 0.03534 0.03521 1.94585 A7 1.91063 -0.00357 0.00000 -0.01802 -0.01821 1.89242 A8 1.91063 -0.00012 0.00000 0.00714 0.00710 1.91773 A9 1.91063 0.00786 0.00000 0.03904 0.03889 1.94953 A10 1.91063 0.00007 0.00000 -0.01776 -0.01783 1.89280 A11 1.91063 -0.00064 0.00000 0.00539 0.00545 1.91609 A12 1.91063 -0.00359 0.00000 -0.01579 -0.01610 1.89453 A13 2.09241 -0.01158 0.00000 -0.05582 -0.05591 2.03650 A14 2.09836 0.01447 0.00000 0.06178 0.06168 2.16004 A15 2.09241 -0.00289 0.00000 -0.00596 -0.00606 2.08636 A16 2.09241 -0.01127 0.00000 -0.05431 -0.05444 2.03798 A17 2.09836 0.01405 0.00000 0.05996 0.05982 2.15818 A18 2.09241 -0.00278 0.00000 -0.00564 -0.00578 2.08663 A19 2.09836 0.00216 0.00000 0.01242 0.01241 2.11077 A20 2.09241 0.00442 0.00000 0.02535 0.02535 2.11776 A21 2.09241 -0.00658 0.00000 -0.03776 -0.03776 2.05465 A22 2.09836 0.00220 0.00000 0.01261 0.01261 2.11097 A23 2.09241 0.00440 0.00000 0.02524 0.02524 2.11766 A24 2.09241 -0.00660 0.00000 -0.03786 -0.03786 2.05456 D1 3.13965 -0.00002 0.00000 -0.00041 -0.00041 3.13925 D2 -1.04914 -0.00219 0.00000 -0.02882 -0.02884 -1.07798 D3 1.04526 -0.00185 0.00000 -0.01988 -0.01964 1.02562 D4 1.04526 0.00213 0.00000 0.02773 0.02773 1.07299 D5 3.13965 -0.00004 0.00000 -0.00068 -0.00070 3.13895 D6 -1.04914 0.00030 0.00000 0.00825 0.00849 -1.04064 D7 -1.04914 0.00189 0.00000 0.02025 0.02003 -1.02911 D8 1.04526 -0.00029 0.00000 -0.00816 -0.00840 1.03685 D9 3.13965 0.00006 0.00000 0.00077 0.00079 3.14045 D10 0.85504 0.00125 0.00000 0.03204 0.03199 0.88703 D11 -2.28656 0.00043 0.00000 0.00114 0.00142 -2.28513 D12 2.94943 -0.00100 0.00000 0.00631 0.00621 2.95564 D13 -0.19216 -0.00182 0.00000 -0.02459 -0.02436 -0.21652 D14 -1.23936 0.00130 0.00000 0.02714 0.02679 -1.21257 D15 1.90223 0.00048 0.00000 -0.00376 -0.00378 1.89845 D16 1.13619 -0.00111 0.00000 -0.01631 -0.01597 1.12021 D17 -2.00538 -0.00042 0.00000 0.00970 0.00975 -1.99563 D18 -0.95821 -0.00115 0.00000 -0.02145 -0.02141 -0.97962 D19 2.18341 -0.00046 0.00000 0.00456 0.00432 2.18773 D20 -3.05260 0.00136 0.00000 0.00667 0.00672 -3.04588 D21 0.08901 0.00205 0.00000 0.03268 0.03245 0.12147 D22 0.02800 -0.00184 0.00000 -0.04948 -0.04968 -0.02168 D23 -3.11352 -0.00192 0.00000 -0.05138 -0.05159 3.11808 D24 -3.11357 -0.00116 0.00000 -0.02346 -0.02326 -3.13683 D25 0.02810 -0.00123 0.00000 -0.02537 -0.02516 0.00293 D26 0.00000 0.00108 0.00000 0.03178 0.03202 0.03202 D27 3.14159 0.00112 0.00000 0.03282 0.03306 -3.10853 D28 3.14159 0.00026 0.00000 0.00088 0.00064 -3.14095 D29 0.00000 0.00031 0.00000 0.00192 0.00168 0.00168 Item Value Threshold Converged? Maximum Force 0.043035 0.000450 NO RMS Force 0.008996 0.000300 NO Maximum Displacement 0.098262 0.001800 NO RMS Displacement 0.034090 0.001200 NO Predicted change in Energy=-7.560241D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291503 -0.494252 -0.007094 2 1 0 -0.932741 -1.517173 -0.006791 3 1 0 -0.916750 0.000239 -0.894209 4 6 0 -0.748356 0.218023 1.264080 5 1 0 -1.105327 1.241610 1.262271 6 1 0 -1.125053 -0.274582 2.151314 7 6 0 0.769289 0.203073 1.310811 8 1 0 1.281114 0.740371 0.534151 9 6 0 -2.809451 -0.477931 -0.048179 10 1 0 -3.319531 -1.085345 0.676079 11 6 0 -3.507415 0.254029 -0.887132 12 1 0 -3.020956 0.868285 -1.619697 13 1 0 -4.580199 0.259732 -0.863804 14 6 0 1.465676 -0.444150 2.218090 15 1 0 0.977936 -0.991514 3.000950 16 1 0 2.538638 -0.445614 2.201750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084010 0.000000 3 H 1.082559 1.757926 0.000000 4 C 1.555065 2.158706 2.175775 0.000000 5 H 2.158511 3.041576 2.495390 1.084049 0.000000 6 H 2.175933 2.497685 3.064983 1.082472 1.757733 7 C 2.543620 2.755399 2.783161 1.518438 2.143619 8 H 2.904410 3.207845 2.723713 2.219097 2.544897 9 C 1.518591 2.145641 2.127611 2.540568 2.752842 10 H 2.220138 2.519832 3.068819 2.942015 3.265125 11 C 2.498931 3.246707 2.603076 3.498773 3.371243 12 H 2.729103 3.557038 2.389042 3.728769 3.480624 13 H 3.481086 4.146783 3.672753 4.383224 4.190348 14 C 3.543444 3.442946 3.944596 2.500109 3.219539 15 H 3.800783 3.601875 4.443610 2.731260 3.514233 16 H 4.421690 4.251630 4.660842 3.481949 4.124055 6 7 8 9 10 6 H 0.000000 7 C 2.126766 0.000000 8 H 3.071642 1.074176 0.000000 9 C 2.777825 3.888187 4.307677 0.000000 10 H 2.765752 4.333746 4.951698 1.074096 0.000000 11 C 3.897079 4.808716 5.018624 1.314063 2.067088 12 H 4.372770 4.836977 4.812820 2.080072 3.029258 13 H 4.616758 5.774875 6.044855 2.084452 2.402031 14 C 2.597131 1.314157 2.067076 4.838783 5.068248 15 H 2.378747 2.080179 3.029264 4.889300 4.886927 16 H 3.668028 2.084505 2.401836 5.802179 6.087288 11 12 13 14 15 11 C 0.000000 12 H 1.072662 0.000000 13 H 1.073052 1.836558 0.000000 14 C 5.904362 6.048220 6.822472 0.000000 15 H 6.065223 6.387517 6.884388 1.072552 0.000000 16 H 6.825354 6.873055 7.782864 1.073087 1.836442 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545434 -0.111792 0.568507 2 1 0 -0.201098 0.350511 1.486541 3 1 0 -0.675973 -1.171633 0.746355 4 6 0 0.533358 0.110763 -0.529174 5 1 0 0.189809 -0.353715 -1.446452 6 1 0 0.662207 1.170366 -0.709130 7 6 0 1.874043 -0.477276 -0.126153 8 1 0 1.915851 -1.543638 -0.003760 9 6 0 -1.883626 0.479432 0.161303 10 1 0 -1.947653 1.550949 0.123439 11 6 0 -2.928828 -0.244492 -0.170736 12 1 0 -2.889639 -1.316009 -0.140413 13 1 0 -3.848421 0.212789 -0.481677 14 6 0 2.949035 0.243627 0.101220 15 1 0 2.931525 1.310274 -0.009799 16 1 0 3.872111 -0.211460 0.405100 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4740685 1.3709743 1.3538026 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0900203780 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.014179 0.000954 0.000989 Ang= -1.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=4722374. 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(RHF) = -231.691959977 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006274364 -0.000928780 0.002687158 2 1 0.000906127 -0.000299375 -0.000820604 3 1 0.002887184 0.000159841 -0.000203095 4 6 0.006564352 0.000641147 -0.002632940 5 1 -0.001098235 0.000362819 0.000594068 6 1 -0.002957994 0.000004632 0.000307737 7 6 -0.006203416 -0.001138939 -0.001478470 8 1 -0.000728835 0.001564514 -0.001845326 9 6 0.006243049 0.000812608 0.001497764 10 1 0.000783250 -0.001360155 0.001953213 11 6 -0.001091184 -0.000733968 0.000848872 12 1 -0.001875788 0.001671567 -0.001845627 13 1 -0.000102431 0.001169840 -0.002045774 14 6 0.001021702 0.000520901 -0.001165669 15 1 0.001854210 -0.001404115 0.002082468 16 1 0.000072373 -0.001042538 0.002066226 ------------------------------------------------------------------- Cartesian Forces: Max 0.006564352 RMS 0.002284137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004746678 RMS 0.001733411 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.56D-03 DEPred=-7.56D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 5.0454D-01 7.1569D-01 Trust test= 1.00D+00 RLast= 2.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01247 0.01263 Eigenvalues --- 0.02680 0.02681 0.02681 0.02730 0.04084 Eigenvalues --- 0.04107 0.05302 0.05350 0.08995 0.09038 Eigenvalues --- 0.12631 0.12798 0.14589 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16033 0.20820 0.21989 Eigenvalues --- 0.22001 0.22709 0.27653 0.28519 0.28835 Eigenvalues --- 0.36685 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37394 Eigenvalues --- 0.53929 0.61525 RFO step: Lambda=-1.08978451D-03 EMin= 2.36708627D-03 Quartic linear search produced a step of 0.03390. Iteration 1 RMS(Cart)= 0.03217762 RMS(Int)= 0.00056983 Iteration 2 RMS(Cart)= 0.00082739 RMS(Int)= 0.00004548 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00004548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04848 0.00058 0.00090 0.00261 0.00351 2.05199 R2 2.04574 0.00124 0.00080 0.00433 0.00513 2.05087 R3 2.93865 -0.00243 0.00097 -0.00774 -0.00677 2.93187 R4 2.86972 -0.00395 -0.00137 -0.01575 -0.01713 2.85260 R5 2.04856 0.00070 0.00090 0.00295 0.00385 2.05241 R6 2.04558 0.00128 0.00080 0.00443 0.00523 2.05081 R7 2.86943 -0.00398 -0.00138 -0.01587 -0.01725 2.85218 R8 2.02990 0.00177 0.00027 0.00520 0.00546 2.03536 R9 2.48340 0.00457 -0.00263 0.00573 0.00310 2.48650 R10 2.02975 0.00171 0.00026 0.00504 0.00530 2.03505 R11 2.48322 0.00475 -0.00264 0.00606 0.00343 2.48665 R12 2.02704 0.00137 0.00017 0.00397 0.00414 2.03118 R13 2.02777 0.00006 0.00020 0.00040 0.00059 2.02837 R14 2.02683 0.00139 0.00016 0.00404 0.00420 2.03103 R15 2.02784 0.00004 0.00020 0.00034 0.00054 2.02838 A1 1.89304 -0.00085 -0.00060 -0.01085 -0.01156 1.88149 A2 1.89273 0.00070 -0.00061 -0.00158 -0.00221 1.89051 A3 1.91874 0.00055 0.00027 0.00379 0.00405 1.92279 A4 1.91743 -0.00085 0.00023 -0.00882 -0.00861 1.90882 A5 1.89541 0.00243 -0.00052 0.02314 0.02261 1.91802 A6 1.94585 -0.00198 0.00119 -0.00604 -0.00483 1.94102 A7 1.89242 0.00065 -0.00062 -0.00219 -0.00283 1.88959 A8 1.91773 -0.00080 0.00024 -0.00906 -0.00883 1.90890 A9 1.94953 -0.00222 0.00132 -0.00701 -0.00567 1.94385 A10 1.89280 -0.00089 -0.00060 -0.01110 -0.01185 1.88095 A11 1.91609 0.00076 0.00018 0.00556 0.00572 1.92180 A12 1.89453 0.00251 -0.00055 0.02347 0.02290 1.91744 A13 2.03650 -0.00327 -0.00190 -0.02027 -0.02222 2.01428 A14 2.16004 0.00293 0.00209 0.01598 0.01801 2.17805 A15 2.08636 0.00035 -0.00021 0.00474 0.00448 2.09084 A16 2.03798 -0.00332 -0.00185 -0.02050 -0.02240 2.01558 A17 2.15818 0.00297 0.00203 0.01615 0.01813 2.17631 A18 2.08663 0.00036 -0.00020 0.00484 0.00460 2.09123 A19 2.11077 0.00222 0.00042 0.01467 0.01507 2.12584 A20 2.11776 0.00124 0.00086 0.00881 0.00965 2.12741 A21 2.05465 -0.00346 -0.00128 -0.02347 -0.02477 2.02988 A22 2.11097 0.00223 0.00043 0.01471 0.01512 2.12609 A23 2.11766 0.00121 0.00086 0.00862 0.00945 2.12711 A24 2.05456 -0.00343 -0.00128 -0.02332 -0.02462 2.02993 D1 3.13925 0.00004 -0.00001 -0.00045 -0.00046 3.13879 D2 -1.07798 -0.00112 -0.00098 -0.02036 -0.02130 -1.09927 D3 1.02562 0.00006 -0.00067 -0.00151 -0.00215 1.02346 D4 1.07299 0.00114 0.00094 0.01866 0.01956 1.09255 D5 3.13895 -0.00001 -0.00002 -0.00125 -0.00128 3.13768 D6 -1.04064 0.00116 0.00029 0.01760 0.01787 -1.02277 D7 -1.02911 -0.00006 0.00068 -0.00057 0.00009 -1.02902 D8 1.03685 -0.00121 -0.00028 -0.02049 -0.02075 1.01611 D9 3.14045 -0.00004 0.00003 -0.00163 -0.00160 3.13884 D10 0.88703 -0.00021 0.00108 0.03921 0.04032 0.92735 D11 -2.28513 0.00004 0.00005 0.05823 0.05821 -2.22692 D12 2.95564 0.00053 0.00021 0.04205 0.04233 2.99797 D13 -0.21652 0.00078 -0.00083 0.06107 0.06022 -0.15630 D14 -1.21257 -0.00017 0.00091 0.04259 0.04355 -1.16902 D15 1.89845 0.00009 -0.00013 0.06162 0.06144 1.95989 D16 1.12021 0.00036 -0.00054 0.01127 0.01068 1.13089 D17 -1.99563 0.00007 0.00033 -0.00979 -0.00940 -2.00503 D18 -0.97962 0.00047 -0.00073 0.01484 0.01410 -0.96552 D19 2.18773 0.00019 0.00015 -0.00621 -0.00598 2.18174 D20 -3.04588 -0.00037 0.00023 0.01121 0.01135 -3.03453 D21 0.12147 -0.00065 0.00110 -0.00984 -0.00873 0.11274 D22 -0.02168 0.00006 -0.00168 0.00831 0.00670 -0.01498 D23 3.11808 0.00042 -0.00175 0.02154 0.01987 3.13795 D24 -3.13683 -0.00018 -0.00079 -0.01298 -0.01384 3.13251 D25 0.00293 0.00018 -0.00085 0.00026 -0.00067 0.00227 D26 0.03202 -0.00014 0.00109 -0.01080 -0.00978 0.02224 D27 -3.10853 -0.00048 0.00112 -0.02368 -0.02262 -3.13116 D28 -3.14095 0.00007 0.00002 0.00831 0.00840 -3.13255 D29 0.00168 -0.00028 0.00006 -0.00456 -0.00444 -0.00276 Item Value Threshold Converged? Maximum Force 0.004747 0.000450 NO RMS Force 0.001733 0.000300 NO Maximum Displacement 0.105465 0.001800 NO RMS Displacement 0.032274 0.001200 NO Predicted change in Energy=-5.708416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291128 -0.475387 -0.003548 2 1 0 -0.935166 -1.501207 -0.013156 3 1 0 -0.890819 0.022944 -0.880611 4 6 0 -0.748378 0.217152 1.274305 5 1 0 -1.102526 1.243852 1.281599 6 1 0 -1.151766 -0.278608 2.151372 7 6 0 0.760045 0.188173 1.317212 8 1 0 1.255294 0.746286 0.540479 9 6 0 -2.799942 -0.447699 -0.040840 10 1 0 -3.292977 -1.036276 0.714283 11 6 0 -3.515296 0.241327 -0.904001 12 1 0 -3.056672 0.832730 -1.675506 13 1 0 -4.588453 0.235691 -0.883609 14 6 0 1.473375 -0.460958 2.212265 15 1 0 1.013186 -1.021097 3.005748 16 1 0 2.546595 -0.452122 2.196599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085867 0.000000 3 H 1.085274 1.754274 0.000000 4 C 1.551481 2.155273 2.168333 0.000000 5 H 2.154751 3.039695 2.492105 1.086087 0.000000 6 H 2.168369 2.495365 3.058096 1.085241 1.754085 7 C 2.528246 2.738179 2.753739 1.509311 2.141238 8 H 2.876232 3.186824 2.673672 2.198450 2.521139 9 C 1.509529 2.141970 2.138100 2.525975 2.737044 10 H 2.199381 2.510897 3.071806 2.891313 3.212305 11 C 2.504280 3.238379 2.633651 3.521568 3.406371 12 H 2.761116 3.565313 2.445103 3.795859 3.568218 13 H 3.486042 4.137754 3.703750 4.404896 4.225660 14 C 3.542952 3.440303 3.922939 2.505152 3.226109 15 H 3.829298 3.624964 4.451859 2.763017 3.546677 16 H 4.423720 4.255144 4.637966 3.486459 4.126698 6 7 8 9 10 6 H 0.000000 7 C 2.137459 0.000000 8 H 3.072347 1.077068 0.000000 9 C 2.747885 3.862920 4.267138 0.000000 10 H 2.687763 4.276656 4.888200 1.076901 0.000000 11 C 3.897681 4.818211 5.009993 1.315878 2.073774 12 H 4.416870 4.892765 4.848826 2.092258 3.043044 13 H 4.613722 5.783797 6.036398 2.091901 2.418556 14 C 2.632171 1.315799 2.073611 4.830931 5.029219 15 H 2.443004 2.092264 3.042993 4.914309 4.877918 16 H 3.702705 2.091664 2.417928 5.795827 6.053023 11 12 13 14 15 11 C 0.000000 12 H 1.074855 0.000000 13 H 1.073365 1.824804 0.000000 14 C 5.923779 6.108168 6.842186 0.000000 15 H 6.114492 6.474146 6.934333 1.074777 0.000000 16 H 6.844057 6.931136 7.801902 1.073371 1.824772 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543492 -0.148768 0.546096 2 1 0 -0.202444 0.256916 1.493838 3 1 0 -0.650983 -1.222236 0.664138 4 6 0 0.537430 0.145114 -0.527372 5 1 0 0.196770 -0.263490 -1.474251 6 1 0 0.642160 1.218497 -0.648323 7 6 0 1.867202 -0.460455 -0.149199 8 1 0 1.889734 -1.536457 -0.106929 9 6 0 -1.870762 0.461686 0.166126 10 1 0 -1.901019 1.538148 0.160462 11 6 0 -2.945234 -0.224818 -0.159079 12 1 0 -2.953054 -1.299641 -0.156231 13 1 0 -3.865005 0.256805 -0.431429 14 6 0 2.954332 0.227630 0.126509 15 1 0 2.970594 1.301533 0.086367 16 1 0 3.876393 -0.252417 0.393873 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7904280 1.3679703 1.3511281 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1855177455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999623 -0.027423 -0.000368 0.001240 Ang= -3.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=4722348. 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(RHF) = -231.692503888 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233960 0.000243752 -0.000552821 2 1 -0.000417764 0.000268735 -0.000274473 3 1 0.000012961 -0.000273408 0.000274257 4 6 0.000210224 -0.000374647 0.000725262 5 1 0.000439870 -0.000346687 0.000209166 6 1 -0.000055328 0.000312634 -0.000223499 7 6 -0.000657307 0.001519230 0.000119579 8 1 0.000208455 -0.000477721 -0.000080757 9 6 0.000717414 -0.001086205 -0.000316547 10 1 -0.000181228 0.000458250 0.000171114 11 6 -0.000294464 -0.000314172 -0.000580588 12 1 -0.000063215 0.000107963 0.000230655 13 1 -0.000012442 0.000256826 0.000200900 14 6 0.000276265 0.000132313 0.000492575 15 1 0.000040948 -0.000113481 -0.000180714 16 1 0.000009573 -0.000313382 -0.000214109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001519230 RMS 0.000419221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014385 RMS 0.000249516 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 Update second derivatives using D2CorX and points 1 2 3 DE= -5.44D-04 DEPred=-5.71D-04 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 8.4853D-01 4.8028D-01 Trust test= 9.53D-01 RLast= 1.60D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00237 0.01262 0.01333 Eigenvalues --- 0.02676 0.02682 0.02710 0.02764 0.04029 Eigenvalues --- 0.04101 0.05273 0.05375 0.08945 0.09177 Eigenvalues --- 0.12419 0.12613 0.14839 0.15999 0.16000 Eigenvalues --- 0.16000 0.16025 0.16099 0.20581 0.21968 Eigenvalues --- 0.22012 0.22775 0.27431 0.28519 0.29379 Eigenvalues --- 0.37063 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37262 0.37417 Eigenvalues --- 0.53930 0.61253 RFO step: Lambda=-9.43650478D-05 EMin= 2.31017523D-03 Quartic linear search produced a step of -0.02056. Iteration 1 RMS(Cart)= 0.01980113 RMS(Int)= 0.00022836 Iteration 2 RMS(Cart)= 0.00029301 RMS(Int)= 0.00002459 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05199 -0.00039 -0.00007 -0.00072 -0.00080 2.05120 R2 2.05087 -0.00034 -0.00011 -0.00045 -0.00056 2.05032 R3 2.93187 0.00101 0.00014 0.00283 0.00297 2.93484 R4 2.85260 -0.00017 0.00035 -0.00213 -0.00178 2.85082 R5 2.05241 -0.00047 -0.00008 -0.00091 -0.00099 2.05142 R6 2.05081 -0.00030 -0.00011 -0.00034 -0.00044 2.05036 R7 2.85218 -0.00013 0.00035 -0.00201 -0.00166 2.85053 R8 2.03536 -0.00009 -0.00011 0.00025 0.00014 2.03550 R9 2.48650 0.00039 -0.00006 0.00108 0.00101 2.48751 R10 2.03505 -0.00005 -0.00011 0.00036 0.00025 2.03530 R11 2.48665 0.00033 -0.00007 0.00099 0.00092 2.48757 R12 2.03118 -0.00013 -0.00009 0.00003 -0.00006 2.03113 R13 2.02837 0.00001 -0.00001 0.00009 0.00008 2.02844 R14 2.03103 -0.00009 -0.00009 0.00014 0.00006 2.03109 R15 2.02838 0.00001 -0.00001 0.00007 0.00006 2.02844 A1 1.88149 -0.00004 0.00024 -0.00266 -0.00242 1.87907 A2 1.89051 0.00014 0.00005 0.00071 0.00075 1.89127 A3 1.92279 -0.00042 -0.00008 -0.00381 -0.00389 1.91890 A4 1.90882 -0.00009 0.00018 0.00033 0.00050 1.90932 A5 1.91802 0.00002 -0.00046 0.00366 0.00320 1.92122 A6 1.94102 0.00037 0.00010 0.00160 0.00170 1.94272 A7 1.88959 0.00023 0.00006 0.00097 0.00103 1.89062 A8 1.90890 -0.00005 0.00018 0.00029 0.00047 1.90937 A9 1.94385 0.00011 0.00012 0.00026 0.00038 1.94423 A10 1.88095 -0.00008 0.00024 -0.00252 -0.00227 1.87869 A11 1.92180 -0.00036 -0.00012 -0.00347 -0.00359 1.91822 A12 1.91744 0.00014 -0.00047 0.00432 0.00385 1.92129 A13 2.01428 0.00028 0.00046 -0.00034 0.00002 2.01430 A14 2.17805 0.00002 -0.00037 0.00168 0.00122 2.17927 A15 2.09084 -0.00030 -0.00009 -0.00146 -0.00165 2.08919 A16 2.01558 0.00012 0.00046 -0.00119 -0.00077 2.01481 A17 2.17631 0.00023 -0.00037 0.00261 0.00219 2.17850 A18 2.09123 -0.00035 -0.00009 -0.00161 -0.00176 2.08947 A19 2.12584 0.00002 -0.00031 0.00153 0.00118 2.12702 A20 2.12741 0.00000 -0.00020 0.00089 0.00066 2.12807 A21 2.02988 -0.00001 0.00051 -0.00226 -0.00179 2.02809 A22 2.12609 0.00000 -0.00031 0.00144 0.00109 2.12717 A23 2.12711 0.00001 -0.00019 0.00097 0.00074 2.12785 A24 2.02993 -0.00001 0.00051 -0.00225 -0.00179 2.02815 D1 3.13879 -0.00001 0.00001 0.00155 0.00156 3.14034 D2 -1.09927 0.00000 0.00044 -0.00075 -0.00031 -1.09959 D3 1.02346 0.00021 0.00004 0.00506 0.00510 1.02856 D4 1.09255 0.00000 -0.00040 0.00415 0.00375 1.09630 D5 3.13768 0.00001 0.00003 0.00185 0.00188 3.13955 D6 -1.02277 0.00023 -0.00037 0.00766 0.00729 -1.01548 D7 -1.02902 -0.00021 0.00000 -0.00172 -0.00172 -1.03074 D8 1.01611 -0.00020 0.00043 -0.00401 -0.00359 1.01252 D9 3.13884 0.00001 0.00003 0.00179 0.00183 3.14067 D10 0.92735 0.00037 -0.00083 0.05322 0.05239 0.97974 D11 -2.22692 0.00011 -0.00120 0.03537 0.03417 -2.19275 D12 2.99797 0.00008 -0.00087 0.04987 0.04900 3.04697 D13 -0.15630 -0.00018 -0.00124 0.03202 0.03077 -0.12553 D14 -1.16902 0.00023 -0.00090 0.05381 0.05292 -1.11610 D15 1.95989 -0.00003 -0.00126 0.03596 0.03470 1.99459 D16 1.13089 -0.00019 -0.00022 -0.02073 -0.02095 1.10994 D17 -2.00503 0.00016 0.00019 0.00457 0.00476 -2.00027 D18 -0.96552 -0.00031 -0.00029 -0.01981 -0.02010 -0.98562 D19 2.18174 0.00004 0.00012 0.00549 0.00561 2.18736 D20 -3.03453 -0.00008 -0.00023 -0.01725 -0.01748 -3.05201 D21 0.11274 0.00027 0.00018 0.00804 0.00823 0.12097 D22 -0.01498 -0.00001 -0.00014 -0.00725 -0.00739 -0.02237 D23 3.13795 -0.00051 -0.00041 -0.02412 -0.02452 3.11343 D24 3.13251 0.00035 0.00028 0.01907 0.01935 -3.13132 D25 0.00227 -0.00014 0.00001 0.00220 0.00221 0.00448 D26 0.02224 -0.00006 0.00020 0.00210 0.00230 0.02453 D27 -3.13116 0.00041 0.00047 0.01822 0.01869 -3.11247 D28 -3.13255 -0.00033 -0.00017 -0.01647 -0.01665 3.13399 D29 -0.00276 0.00015 0.00009 -0.00035 -0.00025 -0.00301 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.070511 0.001800 NO RMS Displacement 0.019781 0.001200 NO Predicted change in Energy=-4.811669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290469 -0.463061 -0.001770 2 1 0 -0.934539 -1.488299 -0.021593 3 1 0 -0.887558 0.042195 -0.873299 4 6 0 -0.749628 0.217783 1.285052 5 1 0 -1.104881 1.243406 1.303628 6 1 0 -1.154153 -0.286150 2.156630 7 6 0 0.758053 0.195645 1.327249 8 1 0 1.250509 0.748637 0.544995 9 6 0 -2.798377 -0.440974 -0.041343 10 1 0 -3.289862 -0.998963 0.737818 11 6 0 -3.517521 0.224435 -0.920479 12 1 0 -3.063145 0.798025 -1.707744 13 1 0 -4.590476 0.228600 -0.889666 14 6 0 1.476445 -0.464232 2.211113 15 1 0 1.021533 -1.034803 3.000234 16 1 0 2.549441 -0.467445 2.181766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085446 0.000000 3 H 1.084980 1.752148 0.000000 4 C 1.553051 2.156902 2.169869 0.000000 5 H 2.156510 3.040960 2.495826 1.085565 0.000000 6 H 2.169924 2.497609 3.059306 1.085006 1.752022 7 C 2.529155 2.742246 2.752089 1.508433 2.137494 8 H 2.867705 3.177946 2.661193 2.197735 2.523526 9 C 1.508589 2.138030 2.139353 2.527975 2.741170 10 H 2.198125 2.522638 3.074210 2.869272 3.181588 11 C 2.505282 3.226957 2.636692 3.539159 3.435955 12 H 2.764609 3.549838 2.449644 3.826992 3.619602 13 H 3.486661 4.131243 3.707643 4.413800 4.241431 14 C 3.542974 3.441879 3.919001 2.505620 3.225337 15 H 3.832007 3.628129 4.450709 2.765472 3.548288 16 H 4.417325 4.246769 4.626674 3.486759 4.129432 6 7 8 9 10 6 H 0.000000 7 C 2.139282 0.000000 8 H 3.074175 1.077142 0.000000 9 C 2.749278 3.863485 4.260568 0.000000 10 H 2.661275 4.261470 4.868907 1.077033 0.000000 11 C 3.913414 4.830491 5.015627 1.316366 2.073278 12 H 4.444443 4.916868 4.866711 2.093350 3.043245 13 H 4.620953 5.789867 6.037036 2.092750 2.418101 14 C 2.637181 1.316336 2.073173 4.831997 5.017391 15 H 2.450665 2.093395 3.043237 4.918896 4.869080 16 H 3.708113 2.092596 2.417664 5.791551 6.038622 11 12 13 14 15 11 C 0.000000 12 H 1.074826 0.000000 13 H 1.073405 1.823798 0.000000 14 C 5.934714 6.128507 6.848531 0.000000 15 H 6.128678 6.496839 6.944218 1.074807 0.000000 16 H 6.849135 6.944841 7.803627 1.073402 1.823811 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543784 -0.171962 0.529522 2 1 0 -0.208975 0.193035 1.495375 3 1 0 -0.648069 -1.249424 0.602890 4 6 0 0.542570 0.170363 -0.526231 5 1 0 0.207711 -0.196043 -1.491668 6 1 0 0.645436 1.247882 -0.601129 7 6 0 1.869688 -0.453265 -0.172368 8 1 0 1.885791 -1.530221 -0.160428 9 6 0 -1.869786 0.453705 0.174418 10 1 0 -1.886415 1.530593 0.168411 11 6 0 -2.954990 -0.217505 -0.149043 12 1 0 -2.975090 -1.292074 -0.161251 13 1 0 -3.868658 0.276704 -0.419538 14 6 0 2.956403 0.218827 0.143989 15 1 0 2.976859 1.293404 0.152630 16 1 0 3.870805 -0.274830 0.412996 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8777444 1.3644686 1.3474819 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1043846708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 -0.017888 0.000128 0.000357 Ang= -2.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=4722264. 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(RHF) = -231.692514607 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451264 -0.000444402 -0.000348183 2 1 0.000157097 -0.000083644 0.000090219 3 1 -0.000236472 0.000001474 0.000085497 4 6 -0.000514313 0.000543880 0.000492389 5 1 -0.000160985 0.000021993 -0.000082655 6 1 0.000255210 -0.000017878 -0.000097277 7 6 0.000321853 -0.001179445 -0.000698684 8 1 0.000077921 0.000300306 0.000441946 9 6 -0.000237482 0.001134590 0.000411362 10 1 -0.000083542 -0.000236192 -0.000328236 11 6 0.000067275 0.000332233 0.000218022 12 1 0.000120119 -0.000243494 0.000048578 13 1 0.000003529 -0.000451127 -0.000088562 14 6 -0.000089147 -0.000424113 -0.000246634 15 1 -0.000129707 0.000317874 0.000016403 16 1 -0.000002621 0.000427945 0.000085815 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179445 RMS 0.000368028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000539433 RMS 0.000192447 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= -1.07D-05 DEPred=-4.81D-05 R= 2.23D-01 Trust test= 2.23D-01 RLast= 1.20D-01 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00208 0.00237 0.00238 0.01259 0.01724 Eigenvalues --- 0.02666 0.02682 0.02718 0.03598 0.04085 Eigenvalues --- 0.04418 0.05288 0.05376 0.08960 0.09213 Eigenvalues --- 0.12622 0.12687 0.14750 0.15996 0.16000 Eigenvalues --- 0.16001 0.16011 0.16065 0.20058 0.21966 Eigenvalues --- 0.22008 0.22899 0.27298 0.28520 0.29449 Eigenvalues --- 0.36985 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37264 0.37412 Eigenvalues --- 0.53929 0.61427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.16503887D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.56345 0.43655 Iteration 1 RMS(Cart)= 0.00390903 RMS(Int)= 0.00001788 Iteration 2 RMS(Cart)= 0.00002629 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05120 0.00013 0.00035 -0.00028 0.00007 2.05127 R2 2.05032 -0.00016 0.00024 -0.00062 -0.00038 2.04994 R3 2.93484 -0.00016 -0.00129 0.00146 0.00016 2.93500 R4 2.85082 0.00013 0.00078 -0.00025 0.00052 2.85134 R5 2.05142 0.00007 0.00043 -0.00047 -0.00004 2.05139 R6 2.05036 -0.00016 0.00019 -0.00058 -0.00039 2.04998 R7 2.85053 0.00018 0.00072 -0.00010 0.00062 2.85115 R8 2.03550 -0.00013 -0.00006 -0.00026 -0.00032 2.03518 R9 2.48751 -0.00038 -0.00044 -0.00008 -0.00052 2.48700 R10 2.03530 -0.00008 -0.00011 -0.00012 -0.00023 2.03507 R11 2.48757 -0.00041 -0.00040 -0.00016 -0.00056 2.48701 R12 2.03113 -0.00011 0.00002 -0.00031 -0.00028 2.03084 R13 2.02844 -0.00001 -0.00003 0.00002 -0.00001 2.02843 R14 2.03109 -0.00010 -0.00002 -0.00023 -0.00026 2.03083 R15 2.02844 -0.00001 -0.00003 0.00002 -0.00001 2.02843 A1 1.87907 0.00003 0.00106 -0.00050 0.00055 1.87962 A2 1.89127 -0.00009 -0.00033 0.00029 -0.00004 1.89123 A3 1.91890 0.00018 0.00170 -0.00104 0.00066 1.91956 A4 1.90932 0.00011 -0.00022 0.00056 0.00035 1.90967 A5 1.92122 -0.00014 -0.00140 -0.00010 -0.00150 1.91973 A6 1.94272 -0.00008 -0.00074 0.00076 0.00002 1.94273 A7 1.89062 -0.00002 -0.00045 0.00070 0.00025 1.89087 A8 1.90937 0.00015 -0.00021 0.00051 0.00031 1.90968 A9 1.94423 -0.00030 -0.00016 -0.00051 -0.00067 1.94356 A10 1.87869 0.00001 0.00099 -0.00028 0.00070 1.87939 A11 1.91822 0.00026 0.00157 -0.00063 0.00094 1.91916 A12 1.92129 -0.00008 -0.00168 0.00022 -0.00146 1.91983 A13 2.01430 0.00023 -0.00001 0.00134 0.00134 2.01564 A14 2.17927 -0.00014 -0.00053 -0.00003 -0.00055 2.17872 A15 2.08919 -0.00008 0.00072 -0.00123 -0.00050 2.08869 A16 2.01481 0.00014 0.00034 0.00071 0.00104 2.01585 A17 2.17850 0.00000 -0.00096 0.00079 -0.00017 2.17833 A18 2.08947 -0.00013 0.00077 -0.00137 -0.00060 2.08887 A19 2.12702 -0.00012 -0.00052 -0.00022 -0.00073 2.12629 A20 2.12807 -0.00014 -0.00029 -0.00037 -0.00065 2.12742 A21 2.02809 0.00026 0.00078 0.00059 0.00138 2.02947 A22 2.12717 -0.00014 -0.00047 -0.00033 -0.00080 2.12638 A23 2.12785 -0.00011 -0.00032 -0.00024 -0.00056 2.12730 A24 2.02815 0.00026 0.00078 0.00057 0.00136 2.02951 D1 3.14034 -0.00001 -0.00068 0.00156 0.00088 3.14122 D2 -1.09959 0.00008 0.00014 0.00190 0.00203 -1.09755 D3 1.02856 -0.00012 -0.00223 0.00219 -0.00003 1.02853 D4 1.09630 -0.00006 -0.00164 0.00168 0.00005 1.09635 D5 3.13955 0.00003 -0.00082 0.00202 0.00120 3.14076 D6 -1.01548 -0.00017 -0.00318 0.00232 -0.00086 -1.01635 D7 -1.03074 0.00011 0.00075 0.00093 0.00168 -1.02905 D8 1.01252 0.00019 0.00157 0.00127 0.00284 1.01536 D9 3.14067 -0.00001 -0.00080 0.00157 0.00077 3.14144 D10 0.97974 -0.00022 -0.02287 0.01654 -0.00633 0.97341 D11 -2.19275 0.00012 -0.01492 0.02153 0.00662 -2.18613 D12 3.04697 -0.00016 -0.02139 0.01523 -0.00616 3.04081 D13 -0.12553 0.00019 -0.01343 0.02022 0.00679 -0.11874 D14 -1.11610 -0.00017 -0.02310 0.01638 -0.00673 -1.12283 D15 1.99459 0.00017 -0.01515 0.02137 0.00622 2.00081 D16 1.10994 0.00021 0.00915 0.00217 0.01132 1.12126 D17 -2.00027 -0.00016 -0.00208 -0.00031 -0.00240 -2.00267 D18 -0.98562 0.00026 0.00878 0.00204 0.01082 -0.97481 D19 2.18736 -0.00011 -0.00245 -0.00045 -0.00290 2.18446 D20 -3.05201 0.00015 0.00763 0.00263 0.01027 -3.04174 D21 0.12097 -0.00023 -0.00359 0.00015 -0.00345 0.11752 D22 -0.02237 -0.00003 0.00322 -0.00029 0.00293 -0.01945 D23 3.11343 0.00054 0.01070 0.00213 0.01283 3.12626 D24 -3.13132 -0.00043 -0.00845 -0.00292 -0.01136 3.14051 D25 0.00448 0.00014 -0.00097 -0.00049 -0.00145 0.00303 D26 0.02453 -0.00004 -0.00100 -0.00334 -0.00434 0.02020 D27 -3.11247 -0.00054 -0.00816 -0.00474 -0.01290 -3.12536 D28 3.13399 0.00032 0.00727 0.00189 0.00915 -3.14005 D29 -0.00301 -0.00018 0.00011 0.00048 0.00059 -0.00242 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.010844 0.001800 NO RMS Displacement 0.003905 0.001200 NO Predicted change in Energy=-2.051542D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.292230 -0.462080 -0.000464 2 1 0 -0.938267 -1.488030 -0.020789 3 1 0 -0.890533 0.042625 -0.872622 4 6 0 -0.748197 0.217726 1.285664 5 1 0 -1.102056 1.243788 1.305462 6 1 0 -1.150563 -0.286447 2.157847 7 6 0 0.759840 0.192162 1.324831 8 1 0 1.253164 0.752556 0.548650 9 6 0 -2.800394 -0.436108 -0.038431 10 1 0 -3.293416 -0.997581 0.737080 11 6 0 -3.518406 0.225491 -0.920916 12 1 0 -3.062512 0.795585 -1.709637 13 1 0 -4.591499 0.223017 -0.895404 14 6 0 1.477749 -0.467401 2.208912 15 1 0 1.021836 -1.036754 2.998152 16 1 0 2.550856 -0.463749 2.184259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085484 0.000000 3 H 1.084779 1.752370 0.000000 4 C 1.553137 2.156977 2.170050 0.000000 5 H 2.156756 3.041151 2.496315 1.085546 0.000000 6 H 2.170075 2.497064 3.059354 1.084801 1.752293 7 C 2.528919 2.741770 2.752252 1.508762 2.138445 8 H 2.873308 3.185413 2.668230 2.198790 2.522128 9 C 1.508865 2.138777 2.138370 2.528288 2.740885 10 H 2.198972 2.522228 3.073599 2.873336 3.185726 11 C 2.505163 3.225446 2.634670 3.541626 3.439831 12 H 2.763493 3.546763 2.446433 3.829074 3.624238 13 H 3.486466 4.127800 3.705429 4.419056 4.249941 14 C 3.543184 3.442438 3.919788 2.505318 3.224869 15 H 3.831038 3.627624 4.450293 2.763937 3.546404 16 H 4.420671 4.252689 4.630777 3.486493 4.126952 6 7 8 9 10 6 H 0.000000 7 C 2.138369 0.000000 8 H 3.073589 1.076971 0.000000 9 C 2.750995 3.863738 4.264846 0.000000 10 H 2.667604 4.264953 4.875436 1.076912 0.000000 11 C 3.917593 4.831964 5.020488 1.316068 2.072552 12 H 4.447896 4.917570 4.871013 2.092536 3.042234 13 H 4.628383 5.793722 6.043656 2.092105 2.416584 14 C 2.635029 1.316061 2.072488 4.832601 5.021095 15 H 2.447119 2.092577 3.042237 4.918439 4.871897 16 H 3.705758 2.092026 2.416324 5.794565 6.044404 11 12 13 14 15 11 C 0.000000 12 H 1.074676 0.000000 13 H 1.073399 1.824448 0.000000 14 C 5.936117 6.128959 6.851950 0.000000 15 H 6.129123 6.496356 6.946677 1.074671 0.000000 16 H 6.852233 6.946816 7.808278 1.073397 1.824462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544253 -0.170891 0.528042 2 1 0 -0.210718 0.194873 1.494089 3 1 0 -0.649670 -1.248015 0.601789 4 6 0 0.543732 0.170395 -0.526494 5 1 0 0.210020 -0.195857 -1.492366 6 1 0 0.648561 1.247555 -0.600864 7 6 0 1.870122 -0.453666 -0.169284 8 1 0 1.889906 -1.530452 -0.166480 9 6 0 -1.870169 0.453888 0.169890 10 1 0 -1.889988 1.530616 0.168390 11 6 0 -2.956062 -0.218378 -0.147803 12 1 0 -2.975298 -1.292849 -0.156156 13 1 0 -3.872525 0.275411 -0.409439 14 6 0 2.956648 0.218744 0.145903 15 1 0 2.976098 1.293213 0.153376 16 1 0 3.873509 -0.275043 0.406137 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9057911 1.3638193 1.3466273 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0937266825 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000357 0.000057 -0.000036 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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(RHF) = -231.692534929 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016573 0.000053243 0.000101775 2 1 0.000013649 -0.000049464 0.000055289 3 1 -0.000034843 0.000043526 0.000031459 4 6 -0.000066112 0.000001812 -0.000031933 5 1 -0.000014394 0.000018239 -0.000049797 6 1 0.000052147 -0.000055607 -0.000042935 7 6 0.000029514 0.000068904 -0.000100136 8 1 0.000000793 -0.000032185 0.000001937 9 6 0.000035338 -0.000069341 -0.000017096 10 1 -0.000011440 0.000032174 0.000036394 11 6 -0.000080600 0.000061328 -0.000155914 12 1 0.000026782 0.000032193 0.000048833 13 1 0.000014844 -0.000048742 0.000036418 14 6 0.000063135 -0.000059940 0.000168135 15 1 -0.000031356 -0.000019112 -0.000037562 16 1 -0.000014030 0.000022970 -0.000044868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168135 RMS 0.000055682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130803 RMS 0.000039602 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= -2.03D-05 DEPred=-2.05D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 8.4853D-01 1.0560D-01 Trust test= 9.91D-01 RLast= 3.52D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00238 0.01258 0.01740 Eigenvalues --- 0.02639 0.02682 0.02724 0.03863 0.04087 Eigenvalues --- 0.04364 0.05308 0.05365 0.08956 0.09190 Eigenvalues --- 0.12620 0.12709 0.14825 0.15922 0.15999 Eigenvalues --- 0.16000 0.16001 0.16083 0.20516 0.21743 Eigenvalues --- 0.21988 0.23248 0.27511 0.28514 0.29447 Eigenvalues --- 0.36767 0.37186 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37256 0.37378 Eigenvalues --- 0.53927 0.62043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.60899295D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92539 0.03786 0.03675 Iteration 1 RMS(Cart)= 0.00089947 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05127 0.00005 0.00002 0.00009 0.00011 2.05138 R2 2.04994 -0.00002 0.00005 -0.00012 -0.00007 2.04986 R3 2.93500 -0.00013 -0.00012 -0.00030 -0.00042 2.93458 R4 2.85134 0.00002 0.00003 0.00009 0.00011 2.85145 R5 2.05139 0.00002 0.00004 0.00000 0.00004 2.05142 R6 2.04998 -0.00003 0.00005 -0.00014 -0.00010 2.04988 R7 2.85115 0.00005 0.00001 0.00020 0.00022 2.85136 R8 2.03518 -0.00002 0.00002 -0.00009 -0.00007 2.03511 R9 2.48700 0.00010 0.00000 0.00017 0.00017 2.48716 R10 2.03507 0.00001 0.00001 0.00001 0.00002 2.03509 R11 2.48701 0.00009 0.00001 0.00015 0.00016 2.48717 R12 2.03084 -0.00001 0.00002 -0.00006 -0.00004 2.03081 R13 2.02843 -0.00001 0.00000 -0.00004 -0.00004 2.02839 R14 2.03083 0.00000 0.00002 -0.00004 -0.00003 2.03081 R15 2.02843 -0.00001 0.00000 -0.00003 -0.00004 2.02839 A1 1.87962 0.00005 0.00005 0.00041 0.00046 1.88008 A2 1.89123 -0.00006 -0.00002 -0.00029 -0.00031 1.89091 A3 1.91956 -0.00002 0.00009 -0.00003 0.00007 1.91962 A4 1.90967 -0.00005 -0.00004 -0.00025 -0.00029 1.90937 A5 1.91973 -0.00005 -0.00001 -0.00041 -0.00041 1.91931 A6 1.94273 0.00013 -0.00006 0.00055 0.00049 1.94322 A7 1.89087 -0.00003 -0.00006 0.00000 -0.00005 1.89082 A8 1.90968 -0.00002 -0.00004 -0.00029 -0.00033 1.90935 A9 1.94356 0.00001 0.00004 -0.00015 -0.00011 1.94345 A10 1.87939 0.00004 0.00003 0.00060 0.00063 1.88002 A11 1.91916 0.00002 0.00006 0.00032 0.00038 1.91954 A12 1.91983 -0.00003 -0.00003 -0.00045 -0.00049 1.91934 A13 2.01564 0.00004 -0.00010 0.00037 0.00027 2.01591 A14 2.17872 -0.00006 0.00000 -0.00030 -0.00030 2.17842 A15 2.08869 0.00002 0.00010 -0.00007 0.00003 2.08872 A16 2.01585 0.00000 -0.00005 0.00014 0.00009 2.01594 A17 2.17833 0.00001 -0.00007 0.00006 -0.00001 2.17832 A18 2.08887 -0.00001 0.00011 -0.00020 -0.00009 2.08878 A19 2.12629 0.00000 0.00001 -0.00009 -0.00007 2.12621 A20 2.12742 -0.00006 0.00002 -0.00040 -0.00038 2.12704 A21 2.02947 0.00006 -0.00004 0.00049 0.00045 2.02992 A22 2.12638 -0.00001 0.00002 -0.00016 -0.00014 2.12624 A23 2.12730 -0.00004 0.00001 -0.00031 -0.00029 2.12701 A24 2.02951 0.00006 -0.00004 0.00047 0.00043 2.02994 D1 3.14122 0.00000 -0.00012 0.00048 0.00036 3.14158 D2 -1.09755 0.00002 -0.00014 0.00103 0.00089 -1.09666 D3 1.02853 -0.00002 -0.00018 0.00017 -0.00002 1.02851 D4 1.09635 0.00000 -0.00014 0.00029 0.00014 1.09649 D5 3.14076 0.00002 -0.00016 0.00084 0.00068 3.14144 D6 -1.01635 -0.00002 -0.00020 -0.00003 -0.00023 -1.01658 D7 -1.02905 0.00001 -0.00006 0.00060 0.00054 -1.02851 D8 1.01536 0.00003 -0.00008 0.00115 0.00107 1.01643 D9 3.14144 -0.00001 -0.00012 0.00029 0.00016 -3.14158 D10 0.97341 -0.00001 -0.00145 0.00126 -0.00019 0.97322 D11 -2.18613 -0.00002 -0.00175 0.00128 -0.00047 -2.18661 D12 3.04081 0.00001 -0.00134 0.00150 0.00016 3.04097 D13 -0.11874 0.00000 -0.00164 0.00152 -0.00012 -0.11885 D14 -1.12283 0.00000 -0.00144 0.00128 -0.00016 -1.12299 D15 2.00081 -0.00001 -0.00174 0.00130 -0.00044 2.00037 D16 1.12126 0.00001 -0.00007 0.00118 0.00111 1.12237 D17 -2.00267 0.00002 0.00000 0.00136 0.00137 -2.00130 D18 -0.97481 0.00002 -0.00007 0.00106 0.00099 -0.97382 D19 2.18446 0.00003 0.00001 0.00124 0.00125 2.18571 D20 -3.04174 -0.00003 -0.00012 0.00041 0.00029 -3.04146 D21 0.11752 -0.00002 -0.00005 0.00059 0.00054 0.11806 D22 -0.01945 0.00003 0.00005 0.00076 0.00081 -0.01863 D23 3.12626 -0.00001 -0.00006 -0.00014 -0.00020 3.12607 D24 3.14051 0.00004 0.00014 0.00094 0.00108 3.14158 D25 0.00303 0.00000 0.00003 0.00004 0.00007 0.00310 D26 0.02020 -0.00004 0.00024 -0.00163 -0.00139 0.01880 D27 -3.12536 -0.00001 0.00028 -0.00086 -0.00058 -3.12595 D28 -3.14005 -0.00005 -0.00007 -0.00161 -0.00168 3.14146 D29 -0.00242 -0.00002 -0.00003 -0.00083 -0.00087 -0.00329 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003124 0.001800 NO RMS Displacement 0.000900 0.001200 YES Predicted change in Energy=-4.113081D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.292294 -0.462070 0.000306 2 1 0 -0.938161 -1.488042 -0.019136 3 1 0 -0.890677 0.042426 -0.871961 4 6 0 -0.748243 0.218403 1.285806 5 1 0 -1.102424 1.244382 1.305150 6 1 0 -1.150003 -0.286017 2.158061 7 6 0 0.759913 0.192744 1.324753 8 1 0 1.253399 0.753413 0.548922 9 6 0 -2.800501 -0.436232 -0.038344 10 1 0 -3.293920 -0.997322 0.737204 11 6 0 -3.518208 0.225146 -0.921369 12 1 0 -3.061915 0.796083 -1.709224 13 1 0 -4.591289 0.221928 -0.896338 14 6 0 1.477626 -0.467702 2.208466 15 1 0 1.021359 -1.038108 2.996720 16 1 0 2.550710 -0.464231 2.183576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085544 0.000000 3 H 1.084740 1.752683 0.000000 4 C 1.552915 2.156594 2.169612 0.000000 5 H 2.156537 3.040865 2.495867 1.085566 0.000000 6 H 2.169597 2.495983 3.058784 1.084748 1.752667 7 C 2.528734 2.741265 2.751835 1.508877 2.138838 8 H 2.873835 3.185866 2.668609 2.199046 2.522465 9 C 1.508924 2.138922 2.138097 2.528574 2.740968 10 H 2.199095 2.522391 3.073445 2.873920 3.185977 11 C 2.505283 3.225784 2.634339 3.541803 3.439803 12 H 2.763512 3.547388 2.446075 3.828446 3.623124 13 H 3.486430 4.127812 3.705043 4.419363 4.250193 14 C 3.542381 3.440833 3.918945 2.505301 3.225503 15 H 3.829270 3.624575 4.448610 2.763609 3.547058 16 H 4.419881 4.251158 4.629920 3.486412 4.127515 6 7 8 9 10 6 H 0.000000 7 C 2.138082 0.000000 8 H 3.073448 1.076936 0.000000 9 C 2.751528 3.863961 4.265471 0.000000 10 H 2.668552 4.265563 4.876333 1.076921 0.000000 11 C 3.918236 4.832021 5.020861 1.316152 2.072582 12 H 4.447723 4.916849 4.870624 2.092552 3.042226 13 H 4.629235 5.793916 6.044140 2.091949 2.416236 14 C 2.634385 1.316150 2.072556 4.832341 5.021231 15 H 2.446181 2.092564 3.042220 4.917366 4.871211 16 H 3.705089 2.091924 2.416147 5.794236 6.044491 11 12 13 14 15 11 C 0.000000 12 H 1.074657 0.000000 13 H 1.073379 1.824671 0.000000 14 C 5.935845 6.128041 6.851798 0.000000 15 H 6.128205 6.494866 6.945891 1.074657 0.000000 16 H 6.851838 6.945779 7.807998 1.073378 1.824679 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543916 -0.169249 0.528041 2 1 0 -0.209831 0.199071 1.492994 3 1 0 -0.649383 -1.246162 0.604177 4 6 0 0.543744 0.169155 -0.527433 5 1 0 0.209568 -0.199218 -1.492359 6 1 0 0.649078 1.246082 -0.603663 7 6 0 1.870163 -0.454263 -0.168726 8 1 0 1.890319 -1.531001 -0.164103 9 6 0 -1.870238 0.454314 0.169028 10 1 0 -1.890461 1.531037 0.164911 11 6 0 -2.956081 -0.219072 -0.146806 12 1 0 -2.974503 -1.293547 -0.154015 13 1 0 -3.872773 0.274165 -0.408597 14 6 0 2.956322 0.219132 0.145994 15 1 0 2.974945 1.293607 0.152569 16 1 0 3.873076 -0.274137 0.407503 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9019116 1.3639229 1.3467215 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951994222 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001053 -0.000009 -0.000020 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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(RHF) = -231.692535269 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014179 0.000039951 0.000018912 2 1 -0.000013802 -0.000004917 -0.000008363 3 1 0.000006258 -0.000004823 -0.000017270 4 6 -0.000012231 -0.000023401 -0.000001604 5 1 0.000016169 -0.000005482 0.000008304 6 1 -0.000000719 0.000004648 0.000015024 7 6 0.000008677 0.000029205 0.000000213 8 1 0.000000453 0.000003478 0.000000537 9 6 0.000018333 -0.000014058 -0.000014460 10 1 -0.000005371 -0.000014298 -0.000000651 11 6 0.000004313 0.000018386 0.000006144 12 1 0.000001807 -0.000017702 -0.000011066 13 1 0.000002211 0.000000318 0.000009568 14 6 -0.000007971 -0.000028282 -0.000009839 15 1 -0.000002175 0.000015665 0.000008988 16 1 -0.000001774 0.000001312 -0.000004437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039951 RMS 0.000013127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021485 RMS 0.000008832 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= -3.40D-07 DEPred=-4.11D-07 R= 8.27D-01 Trust test= 8.27D-01 RLast= 4.48D-03 DXMaxT set to 5.05D-01 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00241 0.01256 0.01746 Eigenvalues --- 0.02663 0.02681 0.03036 0.04038 0.04173 Eigenvalues --- 0.04422 0.05270 0.05377 0.08955 0.09617 Eigenvalues --- 0.12615 0.12799 0.14256 0.15890 0.16000 Eigenvalues --- 0.16001 0.16003 0.16116 0.20384 0.20643 Eigenvalues --- 0.21991 0.23198 0.27722 0.28472 0.29824 Eigenvalues --- 0.37014 0.37134 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37236 0.37318 0.37584 Eigenvalues --- 0.53926 0.62061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.62179041D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89550 0.12963 -0.01080 -0.01433 Iteration 1 RMS(Cart)= 0.00045742 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05138 0.00000 -0.00002 0.00003 0.00001 2.05139 R2 2.04986 0.00001 -0.00001 0.00004 0.00003 2.04989 R3 2.93458 0.00001 0.00009 -0.00009 0.00000 2.93458 R4 2.85145 -0.00002 -0.00002 -0.00004 -0.00007 2.85139 R5 2.05142 -0.00001 -0.00002 0.00000 -0.00002 2.05140 R6 2.04988 0.00001 -0.00001 0.00002 0.00002 2.04989 R7 2.85136 0.00000 -0.00003 0.00003 0.00000 2.85136 R8 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R9 2.48716 0.00000 -0.00002 0.00003 0.00002 2.48718 R10 2.03509 0.00001 0.00000 0.00003 0.00003 2.03511 R11 2.48717 -0.00001 -0.00002 0.00003 0.00001 2.48718 R12 2.03081 0.00000 0.00000 0.00000 0.00000 2.03080 R13 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02838 R14 2.03081 0.00000 0.00000 0.00000 0.00000 2.03080 R15 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02838 A1 1.88008 0.00000 -0.00007 0.00003 -0.00004 1.88004 A2 1.89091 0.00000 0.00004 -0.00006 -0.00002 1.89089 A3 1.91962 -0.00002 -0.00005 -0.00015 -0.00019 1.91943 A4 1.90937 0.00000 0.00005 0.00004 0.00008 1.90946 A5 1.91931 0.00000 0.00005 -0.00004 0.00002 1.91933 A6 1.94322 0.00002 -0.00003 0.00017 0.00015 1.94337 A7 1.89082 0.00001 0.00003 0.00004 0.00007 1.89088 A8 1.90935 0.00001 0.00005 0.00004 0.00009 1.90944 A9 1.94345 -0.00001 0.00000 -0.00006 -0.00006 1.94339 A10 1.88002 -0.00001 -0.00008 0.00010 0.00002 1.88004 A11 1.91954 -0.00001 -0.00007 -0.00003 -0.00009 1.91945 A12 1.91934 0.00000 0.00007 -0.00008 -0.00001 1.91933 A13 2.01591 0.00001 0.00001 0.00004 0.00005 2.01596 A14 2.17842 -0.00002 0.00004 -0.00012 -0.00009 2.17833 A15 2.08872 0.00001 -0.00004 0.00008 0.00004 2.08876 A16 2.01594 0.00000 0.00001 0.00000 0.00001 2.01595 A17 2.17832 0.00000 0.00003 -0.00003 0.00000 2.17832 A18 2.08878 0.00000 -0.00003 0.00003 -0.00001 2.08877 A19 2.12621 0.00000 0.00001 0.00001 0.00001 2.12623 A20 2.12704 -0.00001 0.00003 -0.00011 -0.00008 2.12697 A21 2.02992 0.00001 -0.00004 0.00010 0.00007 2.02999 A22 2.12624 0.00000 0.00001 -0.00002 -0.00001 2.12623 A23 2.12701 0.00000 0.00003 -0.00007 -0.00004 2.12696 A24 2.02994 0.00001 -0.00004 0.00009 0.00005 2.02999 D1 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D2 -1.09666 0.00001 -0.00005 0.00016 0.00012 -1.09654 D3 1.02851 0.00001 0.00007 0.00004 0.00012 1.02863 D4 1.09649 0.00000 0.00004 -0.00002 0.00002 1.09651 D5 3.14144 0.00000 -0.00001 0.00014 0.00013 3.14156 D6 -1.01658 0.00001 0.00011 0.00002 0.00013 -1.01645 D7 -1.02851 -0.00001 -0.00004 -0.00012 -0.00016 -1.02867 D8 1.01643 0.00000 -0.00009 0.00005 -0.00005 1.01638 D9 -3.14158 0.00000 0.00003 -0.00007 -0.00004 3.14156 D10 0.97322 0.00001 0.00061 0.00003 0.00065 0.97386 D11 -2.18661 0.00001 0.00071 0.00004 0.00075 -2.18586 D12 3.04097 -0.00001 0.00053 -0.00004 0.00049 3.04146 D13 -0.11885 -0.00001 0.00062 -0.00003 0.00060 -0.11826 D14 -1.12299 0.00000 0.00061 0.00010 0.00070 -1.12229 D15 2.00037 0.00001 0.00070 0.00011 0.00081 2.00118 D16 1.12237 0.00000 -0.00013 -0.00011 -0.00025 1.12212 D17 -2.00130 0.00000 -0.00013 0.00015 0.00001 -2.00128 D18 -0.97382 -0.00001 -0.00012 -0.00011 -0.00023 -0.97404 D19 2.18571 0.00000 -0.00012 0.00016 0.00004 2.18574 D20 -3.04146 0.00000 -0.00002 -0.00016 -0.00018 -3.04164 D21 0.11806 0.00001 -0.00003 0.00010 0.00008 0.11814 D22 -0.01863 -0.00002 -0.00012 -0.00045 -0.00057 -0.01920 D23 3.12607 0.00000 -0.00001 -0.00016 -0.00016 3.12590 D24 3.14158 -0.00001 -0.00012 -0.00018 -0.00030 3.14128 D25 0.00310 0.00000 -0.00001 0.00012 0.00011 0.00321 D26 0.01880 0.00002 0.00007 0.00033 0.00040 0.01921 D27 -3.12595 0.00000 0.00000 0.00002 0.00002 -3.12592 D28 3.14146 0.00002 0.00017 0.00035 0.00051 -3.14121 D29 -0.00329 0.00001 0.00010 0.00003 0.00013 -0.00316 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001690 0.001800 YES RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-3.290703D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0847 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5529 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0847 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3162 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0747 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7207 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3414 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.9864 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3991 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.9686 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.3384 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3358 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.3975 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3516 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7172 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.9817 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.9702 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5034 -DE/DX = 0.0 ! ! A14 A(4,7,14) 124.8141 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.6746 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.505 -DE/DX = 0.0 ! ! A17 A(1,9,11) 124.8086 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6783 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8231 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8707 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.306 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8244 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8684 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3069 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9993 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -62.834 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 58.9295 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 62.8243 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 179.991 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.2455 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -58.9295 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 58.2372 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 180.0006 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 55.7612 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -125.2833 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 174.2347 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -6.8098 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -64.3427 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 114.6128 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 64.3069 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) -114.6659 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -55.7955 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) 125.2317 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -174.2628 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 6.7645 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) -1.0676 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) 179.1104 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 179.9995 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 0.1775 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 1.0774 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -179.1035 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -180.0077 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.1886 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.292294 -0.462070 0.000306 2 1 0 -0.938161 -1.488042 -0.019136 3 1 0 -0.890677 0.042426 -0.871961 4 6 0 -0.748243 0.218403 1.285806 5 1 0 -1.102424 1.244382 1.305150 6 1 0 -1.150003 -0.286017 2.158061 7 6 0 0.759913 0.192744 1.324753 8 1 0 1.253399 0.753413 0.548922 9 6 0 -2.800501 -0.436232 -0.038344 10 1 0 -3.293920 -0.997322 0.737204 11 6 0 -3.518208 0.225146 -0.921369 12 1 0 -3.061915 0.796083 -1.709224 13 1 0 -4.591289 0.221928 -0.896338 14 6 0 1.477626 -0.467702 2.208466 15 1 0 1.021359 -1.038108 2.996720 16 1 0 2.550710 -0.464231 2.183576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085544 0.000000 3 H 1.084740 1.752683 0.000000 4 C 1.552915 2.156594 2.169612 0.000000 5 H 2.156537 3.040865 2.495867 1.085566 0.000000 6 H 2.169597 2.495983 3.058784 1.084748 1.752667 7 C 2.528734 2.741265 2.751835 1.508877 2.138838 8 H 2.873835 3.185866 2.668609 2.199046 2.522465 9 C 1.508924 2.138922 2.138097 2.528574 2.740968 10 H 2.199095 2.522391 3.073445 2.873920 3.185977 11 C 2.505283 3.225784 2.634339 3.541803 3.439803 12 H 2.763512 3.547388 2.446075 3.828446 3.623124 13 H 3.486430 4.127812 3.705043 4.419363 4.250193 14 C 3.542381 3.440833 3.918945 2.505301 3.225503 15 H 3.829270 3.624575 4.448610 2.763609 3.547058 16 H 4.419881 4.251158 4.629920 3.486412 4.127515 6 7 8 9 10 6 H 0.000000 7 C 2.138082 0.000000 8 H 3.073448 1.076936 0.000000 9 C 2.751528 3.863961 4.265471 0.000000 10 H 2.668552 4.265563 4.876333 1.076921 0.000000 11 C 3.918236 4.832021 5.020861 1.316152 2.072582 12 H 4.447723 4.916849 4.870624 2.092552 3.042226 13 H 4.629235 5.793916 6.044140 2.091949 2.416236 14 C 2.634385 1.316150 2.072556 4.832341 5.021231 15 H 2.446181 2.092564 3.042220 4.917366 4.871211 16 H 3.705089 2.091924 2.416147 5.794236 6.044491 11 12 13 14 15 11 C 0.000000 12 H 1.074657 0.000000 13 H 1.073379 1.824671 0.000000 14 C 5.935845 6.128041 6.851798 0.000000 15 H 6.128205 6.494866 6.945891 1.074657 0.000000 16 H 6.851838 6.945779 7.807998 1.073378 1.824679 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543916 -0.169249 0.528041 2 1 0 -0.209831 0.199071 1.492994 3 1 0 -0.649383 -1.246162 0.604177 4 6 0 0.543744 0.169155 -0.527433 5 1 0 0.209568 -0.199218 -1.492359 6 1 0 0.649078 1.246082 -0.603663 7 6 0 1.870163 -0.454263 -0.168726 8 1 0 1.890319 -1.531001 -0.164103 9 6 0 -1.870238 0.454314 0.169028 10 1 0 -1.890461 1.531037 0.164911 11 6 0 -2.956081 -0.219072 -0.146806 12 1 0 -2.974503 -1.293547 -0.154015 13 1 0 -3.872773 0.274165 -0.408597 14 6 0 2.956322 0.219132 0.145994 15 1 0 2.974945 1.293607 0.152569 16 1 0 3.873076 -0.274137 0.407503 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9019116 1.3639229 1.3467215 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75262 -0.65916 -0.63805 -0.61329 Alpha occ. eigenvalues -- -0.56626 -0.56536 -0.52795 -0.49668 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18369 0.19659 0.28201 0.28623 0.30480 Alpha virt. eigenvalues -- 0.32312 0.33427 0.34213 0.37388 0.37416 Alpha virt. eigenvalues -- 0.37827 0.39229 0.43781 0.51320 0.53020 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85536 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94063 0.98693 0.99995 1.01559 1.01845 Alpha virt. eigenvalues -- 1.09457 1.10506 1.11893 1.12369 1.12459 Alpha virt. eigenvalues -- 1.19320 1.21509 1.27299 1.30306 1.33136 Alpha virt. eigenvalues -- 1.36147 1.36849 1.39496 1.39597 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46179 1.62115 1.66273 1.72139 Alpha virt. eigenvalues -- 1.76262 1.81104 1.98566 2.16371 2.22789 Alpha virt. eigenvalues -- 2.52944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462924 0.382661 0.391648 0.234583 -0.049135 -0.043512 2 H 0.382661 0.500941 -0.022571 -0.049123 0.003367 -0.001045 3 H 0.391648 -0.022571 0.499278 -0.043511 -0.001046 0.002815 4 C 0.234583 -0.049123 -0.043511 5.462971 0.382658 0.391648 5 H -0.049135 0.003367 -0.001046 0.382658 0.500965 -0.022572 6 H -0.043512 -0.001045 0.002815 0.391648 -0.022572 0.499285 7 C -0.082149 0.000962 -0.000105 0.273818 -0.045495 -0.049634 8 H -0.000137 0.000209 0.001403 -0.040154 -0.000553 0.002211 9 C 0.273859 -0.045478 -0.049631 -0.082201 0.000961 -0.000106 10 H -0.040146 -0.000555 0.002211 -0.000136 0.000209 0.001403 11 C -0.080091 0.000953 0.001784 0.000759 0.000920 0.000183 12 H -0.001950 0.000057 0.002262 0.000056 0.000062 0.000003 13 H 0.002627 -0.000059 0.000055 -0.000070 -0.000010 0.000000 14 C 0.000761 0.000917 0.000182 -0.080071 0.000949 0.001784 15 H 0.000056 0.000062 0.000003 -0.001948 0.000057 0.002262 16 H -0.000070 -0.000010 0.000000 0.002627 -0.000059 0.000055 7 8 9 10 11 12 1 C -0.082149 -0.000137 0.273859 -0.040146 -0.080091 -0.001950 2 H 0.000962 0.000209 -0.045478 -0.000555 0.000953 0.000057 3 H -0.000105 0.001403 -0.049631 0.002211 0.001784 0.002262 4 C 0.273818 -0.040154 -0.082201 -0.000136 0.000759 0.000056 5 H -0.045495 -0.000553 0.000961 0.000209 0.000920 0.000062 6 H -0.049634 0.002211 -0.000106 0.001403 0.000183 0.000003 7 C 5.268812 0.398237 0.004460 -0.000033 -0.000055 -0.000001 8 H 0.398237 0.459325 -0.000032 0.000000 0.000002 0.000000 9 C 0.004460 -0.000032 5.268843 0.398237 0.544561 -0.054804 10 H -0.000033 0.000000 0.398237 0.459302 -0.040983 0.002310 11 C -0.000055 0.000002 0.544561 -0.040983 5.195554 0.399799 12 H -0.000001 0.000000 -0.054804 0.002310 0.399799 0.469541 13 H 0.000001 0.000000 -0.051132 -0.002115 0.396008 -0.021672 14 C 0.544580 -0.040988 -0.000055 0.000002 0.000000 0.000000 15 H -0.054802 0.002310 -0.000001 0.000000 0.000000 0.000000 16 H -0.051138 -0.002116 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002627 0.000761 0.000056 -0.000070 2 H -0.000059 0.000917 0.000062 -0.000010 3 H 0.000055 0.000182 0.000003 0.000000 4 C -0.000070 -0.080071 -0.001948 0.002627 5 H -0.000010 0.000949 0.000057 -0.000059 6 H 0.000000 0.001784 0.002262 0.000055 7 C 0.000001 0.544580 -0.054802 -0.051138 8 H 0.000000 -0.040988 0.002310 -0.002116 9 C -0.051132 -0.000055 -0.000001 0.000001 10 H -0.002115 0.000002 0.000000 0.000000 11 C 0.396008 0.000000 0.000000 0.000000 12 H -0.021672 0.000000 0.000000 0.000000 13 H 0.466144 0.000000 0.000000 0.000000 14 C 0.000000 5.195538 0.399797 0.396010 15 H 0.000000 0.399797 0.469537 -0.021671 16 H 0.000000 0.396010 -0.021671 0.466148 Mulliken charges: 1 1 C -0.451929 2 H 0.228711 3 H 0.215223 4 C -0.451907 5 H 0.228721 6 H 0.215221 7 C -0.207459 8 H 0.220283 9 C -0.207480 10 H 0.220295 11 C -0.419394 12 H 0.204337 13 H 0.210224 14 C -0.419407 15 H 0.204338 16 H 0.210222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007994 4 C -0.007965 7 C 0.012824 9 C 0.012815 11 C -0.004833 14 C -0.004847 Electronic spatial extent (au): = 910.2309 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8997 YY= -36.1945 ZZ= -42.0929 XY= 0.0386 XZ= 1.6299 YZ= 0.2356 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8679 ZZ= -3.0305 XY= 0.0386 XZ= 1.6299 YZ= 0.2356 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0079 YYY= 0.0004 ZZZ= 0.0022 XYY= -0.0001 XXY= 0.0022 XXZ= -0.0088 XZZ= -0.0034 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0707 YYYY= -93.2252 ZZZZ= -87.8494 XXXY= -3.8798 XXXZ= 36.2494 YYYX= 1.7136 YYYZ= 0.1142 ZZZX= 1.0282 ZZZY= 1.3304 XXYY= -183.1997 XXZZ= -217.8794 YYZZ= -33.4074 XXYZ= -1.2534 YYXZ= 0.6210 ZZXY= 0.2042 N-N= 2.130951994222D+02 E-N=-9.643653014430D+02 KE= 2.312828017290D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RHF|3-21G|C6H10|ZG1312|23-Nov-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-1.2922935814,-0.4620702376,0.000305553|H,-0.938160 5119,-1.4880422491,-0.0191361476|H,-0.8906773182,0.0424257705,-0.87196 14163|C,-0.7482429894,0.2184025223,1.2858059819|H,-1.102424087,1.24438 23192,1.3051502856|H,-1.1500028783,-0.2860166523,2.1580609748|C,0.7599 130728,0.1927440159,1.3247527574|H,1.2533985582,0.7534131701,0.5489222 671|C,-2.8005014541,-0.4362317263,-0.038344236|H,-3.2939196003,-0.9973 217376,0.7372042275|C,-3.5182075165,0.2251455973,-0.9213690971|H,-3.06 19152864,0.79608268,-1.7092240629|H,-4.5912894272,0.2219281477,-0.8963 377927|C,1.4776261358,-0.4677020079,2.2084662943|H,1.0213586135,-1.038 1078258,2.9967199822|H,2.5507099604,-0.4642312565,2.183575719||Version =EM64W-G09RevD.01|State=1-A|HF=-231.6925353|RMSD=4.025e-009|RMSF=1.313 e-005|Dipole=-0.0000337,0.0000249,0.0000069|Quadrupole=0.8165478,-0.80 91078,-0.00744,0.07006,-0.6559181,-2.2853236|PG=C01 [X(C6H10)]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 23 16:18:30 2015.