Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7052. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 14-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_opt_c.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/18=120,19=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 1.13423 -0.01363 0.63727 H 1.15045 -0.03305 1.71261 C 0.95728 -1.21808 -0.0306 C 1.29163 1.21424 0.00828 H 0.93276 -1.25949 -1.10351 H 0.84004 -2.14093 0.50258 H 1.28382 1.29436 -1.06268 H 1.42539 2.1173 0.57065 C -1.05133 0.30216 -0.40872 H -1.06754 0.32158 -1.48406 C -1.20873 -0.92571 0.22028 C -0.87437 1.50661 0.25916 H -1.20092 -1.00583 1.29124 H -1.34248 -1.82877 -0.3421 H -0.84986 1.54802 1.33206 H -0.75713 2.42946 -0.27403 Add virtual bond connecting atoms C11 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C12 and C4 Dist= 4.16D+00. The following ModRedundant input section has been read: B 3 11 F B 4 12 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 estimate D2E/DX2 ! ! R2 R(1,3) 1.3886 estimate D2E/DX2 ! ! R3 R(1,4) 1.3886 estimate D2E/DX2 ! ! R4 R(3,5) 1.074 estimate D2E/DX2 ! ! R5 R(3,6) 1.0722 estimate D2E/DX2 ! ! R6 R(3,11) 2.2 Frozen ! ! R7 R(4,7) 1.074 estimate D2E/DX2 ! ! R8 R(4,8) 1.0722 estimate D2E/DX2 ! ! R9 R(4,12) 2.2 Frozen ! ! R10 R(9,10) 1.0756 estimate D2E/DX2 ! ! R11 R(9,11) 1.3886 estimate D2E/DX2 ! ! R12 R(9,12) 1.3886 estimate D2E/DX2 ! ! R13 R(11,13) 1.074 estimate D2E/DX2 ! ! R14 R(11,14) 1.0722 estimate D2E/DX2 ! ! R15 R(12,15) 1.074 estimate D2E/DX2 ! ! R16 R(12,16) 1.0722 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8474 estimate D2E/DX2 ! ! A2 A(2,1,4) 117.8474 estimate D2E/DX2 ! ! A3 A(3,1,4) 124.3053 estimate D2E/DX2 ! ! A4 A(1,3,5) 121.1217 estimate D2E/DX2 ! ! A5 A(1,3,6) 121.4207 estimate D2E/DX2 ! ! A6 A(1,3,11) 87.4403 estimate D2E/DX2 ! ! A7 A(5,3,6) 117.4576 estimate D2E/DX2 ! ! A8 A(5,3,11) 95.5418 estimate D2E/DX2 ! ! A9 A(6,3,11) 87.1354 estimate D2E/DX2 ! ! A10 A(1,4,7) 121.1217 estimate D2E/DX2 ! ! A11 A(1,4,8) 121.4207 estimate D2E/DX2 ! ! A12 A(1,4,12) 87.3783 estimate D2E/DX2 ! ! A13 A(7,4,8) 117.4576 estimate D2E/DX2 ! ! A14 A(7,4,12) 95.5459 estimate D2E/DX2 ! ! A15 A(8,4,12) 87.1958 estimate D2E/DX2 ! ! A16 A(10,9,11) 117.8474 estimate D2E/DX2 ! ! A17 A(10,9,12) 117.8474 estimate D2E/DX2 ! ! A18 A(11,9,12) 124.3053 estimate D2E/DX2 ! ! A19 A(3,11,9) 87.3783 estimate D2E/DX2 ! ! A20 A(3,11,13) 95.5459 estimate D2E/DX2 ! ! A21 A(3,11,14) 87.1958 estimate D2E/DX2 ! ! A22 A(9,11,13) 121.1217 estimate D2E/DX2 ! ! A23 A(9,11,14) 121.4207 estimate D2E/DX2 ! ! A24 A(13,11,14) 117.4576 estimate D2E/DX2 ! ! A25 A(4,12,9) 87.4403 estimate D2E/DX2 ! ! A26 A(4,12,15) 95.5418 estimate D2E/DX2 ! ! A27 A(4,12,16) 87.1354 estimate D2E/DX2 ! ! A28 A(9,12,15) 121.1217 estimate D2E/DX2 ! ! A29 A(9,12,16) 121.4207 estimate D2E/DX2 ! ! A30 A(15,12,16) 117.4576 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,6) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,3,11) 85.0704 estimate D2E/DX2 ! ! D4 D(4,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(4,1,3,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,3,11) -94.9296 estimate D2E/DX2 ! ! D7 D(2,1,4,7) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,4,8) 0.0 estimate D2E/DX2 ! ! D9 D(2,1,4,12) -85.1031 estimate D2E/DX2 ! ! D10 D(3,1,4,7) 0.0 estimate D2E/DX2 ! ! D11 D(3,1,4,8) 180.0 estimate D2E/DX2 ! ! D12 D(3,1,4,12) 94.8969 estimate D2E/DX2 ! ! D13 D(1,3,11,9) 55.4724 estimate D2E/DX2 ! ! D14 D(1,3,11,13) -65.5509 estimate D2E/DX2 ! ! D15 D(1,3,11,14) 177.1226 estimate D2E/DX2 ! ! D16 D(5,3,11,9) -65.5562 estimate D2E/DX2 ! ! D17 D(5,3,11,13) 173.4205 estimate D2E/DX2 ! ! D18 D(5,3,11,14) 56.094 estimate D2E/DX2 ! ! D19 D(6,3,11,9) 177.1223 estimate D2E/DX2 ! ! D20 D(6,3,11,13) 56.099 estimate D2E/DX2 ! ! D21 D(6,3,11,14) -61.2274 estimate D2E/DX2 ! ! D22 D(1,4,12,9) -55.4724 estimate D2E/DX2 ! ! D23 D(1,4,12,15) 65.5562 estimate D2E/DX2 ! ! D24 D(1,4,12,16) -177.1223 estimate D2E/DX2 ! ! D25 D(7,4,12,9) 65.5509 estimate D2E/DX2 ! ! D26 D(7,4,12,15) -173.4205 estimate D2E/DX2 ! ! D27 D(7,4,12,16) -56.099 estimate D2E/DX2 ! ! D28 D(8,4,12,9) -177.1226 estimate D2E/DX2 ! ! D29 D(8,4,12,15) -56.094 estimate D2E/DX2 ! ! D30 D(8,4,12,16) 61.2274 estimate D2E/DX2 ! ! D31 D(10,9,11,3) 85.1031 estimate D2E/DX2 ! ! D32 D(10,9,11,13) 180.0 estimate D2E/DX2 ! ! D33 D(10,9,11,14) 0.0 estimate D2E/DX2 ! ! D34 D(12,9,11,3) -94.8969 estimate D2E/DX2 ! ! D35 D(12,9,11,13) 0.0 estimate D2E/DX2 ! ! D36 D(12,9,11,14) 180.0 estimate D2E/DX2 ! ! D37 D(10,9,12,4) -85.0704 estimate D2E/DX2 ! ! D38 D(10,9,12,15) 180.0 estimate D2E/DX2 ! ! D39 D(10,9,12,16) 0.0 estimate D2E/DX2 ! ! D40 D(11,9,12,4) 94.9296 estimate D2E/DX2 ! ! D41 D(11,9,12,15) 0.0 estimate D2E/DX2 ! ! D42 D(11,9,12,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.134232 -0.013634 0.637274 2 1 0 1.150446 -0.033053 1.712615 3 6 0 0.957278 -1.218084 -0.030605 4 6 0 1.291633 1.214235 0.008278 5 1 0 0.932763 -1.259490 -1.103507 6 1 0 0.840039 -2.140928 0.502583 7 1 0 1.283824 1.294356 -1.062682 8 1 0 1.425390 2.117295 0.570654 9 6 0 -1.051326 0.302162 -0.408720 10 1 0 -1.067539 0.321581 -1.484061 11 6 0 -1.208727 -0.925707 0.220276 12 6 0 -0.874371 1.506612 0.259159 13 1 0 -1.200917 -1.005828 1.291236 14 1 0 -1.342483 -1.828767 -0.342100 15 1 0 -0.849857 1.548018 1.332061 16 1 0 -0.757133 2.429456 -0.274029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075638 0.000000 3 C 1.388551 2.116701 0.000000 4 C 1.388551 2.116701 2.455500 0.000000 5 H 2.150132 3.079298 1.073981 2.735721 0.000000 6 H 2.151760 2.450238 1.072229 3.421315 1.834409 7 H 2.150132 3.079298 2.735721 1.073981 2.578185 8 H 2.151760 2.450238 3.421315 1.072229 3.801076 9 C 2.443459 3.075748 2.547274 2.548572 2.618796 10 H 3.075748 3.906911 2.929673 2.930802 2.577948 11 C 2.548572 2.930802 2.200000 3.297892 2.539644 12 C 2.547274 2.929673 3.295886 2.200000 3.574061 13 H 2.620122 2.579294 2.539709 3.575957 3.217411 14 H 3.223042 3.696097 2.399764 4.039950 2.465880 15 H 2.618796 2.577948 3.574061 2.539644 4.122115 16 H 3.221246 3.694531 4.037698 2.398729 4.141510 6 7 8 9 10 6 H 0.000000 7 H 3.801076 0.000000 8 H 4.298806 1.834409 0.000000 9 C 3.221246 2.620122 3.223042 0.000000 10 H 3.694531 2.579294 3.696097 1.075638 0.000000 11 C 2.398729 3.575957 4.039950 1.388551 2.116701 12 C 4.037698 2.539709 2.399764 1.388551 2.116701 13 H 2.464940 4.123799 4.143745 2.150132 3.079298 14 H 2.361004 4.143745 4.905675 2.151760 2.450238 15 H 4.141510 3.217411 2.465880 2.150132 3.079298 16 H 4.903315 2.464940 2.361004 2.151760 2.450238 11 12 13 14 15 11 C 0.000000 12 C 2.455500 0.000000 13 H 1.073981 2.735721 0.000000 14 H 1.072229 3.421315 1.834409 0.000000 15 H 2.735721 1.073981 2.578185 3.801076 0.000000 16 H 3.421315 1.072229 3.801076 4.298806 1.834409 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092779 -0.157898 0.522997 2 1 0 1.108992 -0.177317 1.598338 3 6 0 0.915825 -1.362348 -0.144882 4 6 0 1.250180 1.069971 -0.105999 5 1 0 0.891310 -1.403754 -1.217784 6 1 0 0.798586 -2.285192 0.388306 7 1 0 1.242370 1.150092 -1.176959 8 1 0 1.383937 1.973031 0.456377 9 6 0 -1.092779 0.157898 -0.522997 10 1 0 -1.108992 0.177317 -1.598338 11 6 0 -1.250180 -1.069971 0.105999 12 6 0 -0.915825 1.362348 0.144882 13 1 0 -1.242370 -1.150092 1.176959 14 1 0 -1.383937 -1.973031 -0.456377 15 1 0 -0.891310 1.403754 1.217784 16 1 0 -0.798586 2.285192 -0.388306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3592822 4.2957067 2.5645185 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9581146252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.34D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.554719395 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0013 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17120 -11.17055 -11.17022 -11.17002 -11.15324 Alpha occ. eigenvalues -- -11.15267 -1.10473 -1.02330 -0.95507 -0.87057 Alpha occ. eigenvalues -- -0.76120 -0.76083 -0.65135 -0.63651 -0.61544 Alpha occ. eigenvalues -- -0.58329 -0.54442 -0.51447 -0.50675 -0.49673 Alpha occ. eigenvalues -- -0.49413 -0.28154 -0.27548 Alpha virt. eigenvalues -- 0.13512 0.19728 0.26545 0.26972 0.27557 Alpha virt. eigenvalues -- 0.29717 0.32689 0.33624 0.37231 0.37330 Alpha virt. eigenvalues -- 0.38294 0.38295 0.43260 0.52742 0.55543 Alpha virt. eigenvalues -- 0.57105 0.61868 0.88584 0.88967 0.91455 Alpha virt. eigenvalues -- 0.95077 0.95703 1.00874 1.04384 1.06078 Alpha virt. eigenvalues -- 1.06396 1.08982 1.11901 1.14352 1.18318 Alpha virt. eigenvalues -- 1.22390 1.29435 1.30121 1.32955 1.35016 Alpha virt. eigenvalues -- 1.35227 1.37975 1.41823 1.42222 1.42781 Alpha virt. eigenvalues -- 1.48275 1.55332 1.59191 1.65475 1.74054 Alpha virt. eigenvalues -- 1.82739 1.83255 2.12282 2.23104 2.27542 Alpha virt. eigenvalues -- 2.69702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.397529 0.405262 0.471220 0.471150 -0.051197 -0.046096 2 H 0.405262 0.452041 -0.038566 -0.038578 0.001854 -0.001343 3 C 0.471220 -0.038566 5.363252 -0.094402 0.398275 0.392833 4 C 0.471150 -0.038578 -0.094402 5.362856 0.001775 0.002419 5 H -0.051197 0.001854 0.398275 0.001775 0.461807 -0.020436 6 H -0.046096 -0.001343 0.392833 0.002419 -0.020436 0.452398 7 H -0.051186 0.001853 0.001777 0.398246 0.001400 0.000010 8 H -0.046097 -0.001342 0.002419 0.392809 0.000010 -0.000044 9 C -0.154268 0.001086 -0.072023 -0.071785 -0.002269 0.000634 10 H 0.001086 0.000012 0.000580 0.000581 0.000643 0.000016 11 C -0.071785 0.000581 0.038398 -0.016669 -0.010491 -0.007647 12 C -0.072023 0.000580 -0.016794 0.038398 0.000452 0.000079 13 H -0.002252 0.000643 -0.010479 0.000448 0.000600 -0.000353 14 H 0.000642 0.000016 -0.007626 0.000077 -0.000349 -0.001346 15 H -0.002269 0.000643 0.000452 -0.010491 0.000005 -0.000002 16 H 0.000634 0.000016 0.000079 -0.007647 -0.000002 0.000000 7 8 9 10 11 12 1 C -0.051186 -0.046097 -0.154268 0.001086 -0.071785 -0.072023 2 H 0.001853 -0.001342 0.001086 0.000012 0.000581 0.000580 3 C 0.001777 0.002419 -0.072023 0.000580 0.038398 -0.016794 4 C 0.398246 0.392809 -0.071785 0.000581 -0.016669 0.038398 5 H 0.001400 0.000010 -0.002269 0.000643 -0.010491 0.000452 6 H 0.000010 -0.000044 0.000634 0.000016 -0.007647 0.000079 7 H 0.461747 -0.020438 -0.002252 0.000643 0.000448 -0.010479 8 H -0.020438 0.452371 0.000642 0.000016 0.000077 -0.007626 9 C -0.002252 0.000642 5.397529 0.405262 0.471150 0.471220 10 H 0.000643 0.000016 0.405262 0.452041 -0.038578 -0.038566 11 C 0.000448 0.000077 0.471150 -0.038578 5.362856 -0.094402 12 C -0.010479 -0.007626 0.471220 -0.038566 -0.094402 5.363252 13 H 0.000005 -0.000002 -0.051186 0.001853 0.398246 0.001777 14 H -0.000002 0.000000 -0.046097 -0.001342 0.392809 0.002419 15 H 0.000600 -0.000349 -0.051197 0.001854 0.001775 0.398275 16 H -0.000353 -0.001346 -0.046096 -0.001343 0.002419 0.392833 13 14 15 16 1 C -0.002252 0.000642 -0.002269 0.000634 2 H 0.000643 0.000016 0.000643 0.000016 3 C -0.010479 -0.007626 0.000452 0.000079 4 C 0.000448 0.000077 -0.010491 -0.007647 5 H 0.000600 -0.000349 0.000005 -0.000002 6 H -0.000353 -0.001346 -0.000002 0.000000 7 H 0.000005 -0.000002 0.000600 -0.000353 8 H -0.000002 0.000000 -0.000349 -0.001346 9 C -0.051186 -0.046097 -0.051197 -0.046096 10 H 0.001853 -0.001342 0.001854 -0.001343 11 C 0.398246 0.392809 0.001775 0.002419 12 C 0.001777 0.002419 0.398275 0.392833 13 H 0.461747 -0.020438 0.001400 0.000010 14 H -0.020438 0.452371 0.000010 -0.000044 15 H 0.001400 0.000010 0.461807 -0.020436 16 H 0.000010 -0.000044 -0.020436 0.452398 Mulliken charges: 1 1 C -0.250349 2 H 0.215242 3 C -0.429393 4 C -0.429188 5 H 0.217925 6 H 0.228879 7 H 0.217982 8 H 0.228902 9 C -0.250349 10 H 0.215242 11 C -0.429188 12 C -0.429393 13 H 0.217982 14 H 0.228902 15 H 0.217925 16 H 0.228879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035107 3 C 0.017412 4 C 0.017696 9 C -0.035107 11 C 0.017696 12 C 0.017412 Electronic spatial extent (au): = 558.8914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.6318 YY= -35.1916 ZZ= -35.7791 XY= 1.7598 XZ= -0.6243 YZ= 0.0979 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0976 YY= 4.3426 ZZ= 3.7551 XY= 1.7598 XZ= -0.6243 YZ= 0.0979 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.4899 YYYY= -310.8202 ZZZZ= -93.8608 XXXY= 4.9455 XXXZ= -13.9400 YYYX= 5.3780 YYYZ= -1.1532 ZZZX= -11.0750 ZZZY= -0.3119 XXYY= -116.3929 XXZZ= -71.5583 YYZZ= -69.4201 XXYZ= 0.8972 YYXZ= -1.2495 ZZXY= 0.4210 N-N= 2.329581146252D+02 E-N=-1.004140935138D+03 KE= 2.312427119776D+02 Symmetry AG KE= 1.141458078410D+02 Symmetry AU KE= 1.170969041366D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.096371733 -0.013184841 -0.005527918 2 1 -0.000655880 0.000098469 -0.000424807 3 6 -0.025300197 0.024902657 0.023024367 4 6 -0.031260391 -0.017941057 0.022327551 5 1 0.008641566 -0.001977581 0.001742645 6 1 0.012306975 -0.000987786 -0.000230997 7 1 0.008840283 -0.000487700 0.001762227 8 1 0.012077171 -0.002355560 -0.000253378 9 6 -0.096371733 0.013184841 0.005527918 10 1 0.000655880 -0.000098469 0.000424807 11 6 0.031260391 0.017941057 -0.022327551 12 6 0.025300197 -0.024902657 -0.023024367 13 1 -0.008840283 0.000487700 -0.001762227 14 1 -0.012077171 0.002355560 0.000253378 15 1 -0.008641566 0.001977581 -0.001742645 16 1 -0.012306975 0.000987786 0.000230997 ------------------------------------------------------------------- Cartesian Forces: Max 0.096371733 RMS 0.023758846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038258902 RMS 0.011591601 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00868 0.01836 0.02240 0.02240 0.03530 Eigenvalues --- 0.03704 0.04766 0.04873 0.05819 0.05903 Eigenvalues --- 0.05929 0.06068 0.08059 0.08075 0.08114 Eigenvalues --- 0.08146 0.08150 0.08206 0.09442 0.10289 Eigenvalues --- 0.10330 0.12195 0.16000 0.16000 0.16550 Eigenvalues --- 0.22004 0.36527 0.36527 0.36731 0.36731 Eigenvalues --- 0.36731 0.36731 0.36950 0.36950 0.36950 Eigenvalues --- 0.36950 0.42251 0.44029 0.47572 0.47572 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.32345216D-02 EMin= 8.67868183D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.991 Iteration 1 RMS(Cart)= 0.07863197 RMS(Int)= 0.00545284 Iteration 2 RMS(Cart)= 0.00388488 RMS(Int)= 0.00345153 Iteration 3 RMS(Cart)= 0.00002218 RMS(Int)= 0.00345149 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00345149 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.52D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 -0.00044 0.00000 -0.00101 -0.00101 2.03165 R2 2.62398 -0.02009 0.00000 -0.03692 -0.03692 2.58706 R3 2.62398 -0.02006 0.00000 -0.03687 -0.03687 2.58711 R4 2.02953 -0.00186 0.00000 -0.00428 -0.00428 2.02525 R5 2.02622 -0.00061 0.00000 -0.00140 -0.00140 2.02482 R6 4.15740 0.03826 0.00000 0.00000 0.00000 4.15740 R7 2.02953 -0.00186 0.00000 -0.00428 -0.00428 2.02526 R8 2.02622 -0.00061 0.00000 -0.00140 -0.00140 2.02482 R9 4.15740 0.03826 0.00000 0.00000 0.00000 4.15740 R10 2.03266 -0.00044 0.00000 -0.00101 -0.00101 2.03165 R11 2.62398 -0.02006 0.00000 -0.03687 -0.03687 2.58711 R12 2.62398 -0.02009 0.00000 -0.03692 -0.03692 2.58706 R13 2.02953 -0.00186 0.00000 -0.00428 -0.00428 2.02526 R14 2.02622 -0.00061 0.00000 -0.00140 -0.00140 2.02482 R15 2.02953 -0.00186 0.00000 -0.00428 -0.00428 2.02525 R16 2.02622 -0.00061 0.00000 -0.00140 -0.00140 2.02482 A1 2.05682 0.00195 0.00000 0.01387 0.01459 2.07141 A2 2.05682 0.00195 0.00000 0.01386 0.01458 2.07140 A3 2.16954 -0.00390 0.00000 -0.02773 -0.03925 2.13029 A4 2.11397 0.00229 0.00000 0.01306 0.00944 2.12341 A5 2.11919 -0.00175 0.00000 -0.01203 -0.01952 2.09967 A6 1.52612 0.01289 0.00000 0.10415 0.10751 1.63363 A7 2.05002 -0.00054 0.00000 -0.00104 -0.00213 2.04789 A8 1.66752 -0.01075 0.00000 -0.04326 -0.04433 1.62319 A9 1.52080 0.01221 0.00000 0.07987 0.07953 1.60033 A10 2.11397 0.00228 0.00000 0.01305 0.00942 2.12339 A11 2.11919 -0.00175 0.00000 -0.01202 -0.01953 2.09966 A12 1.52504 0.01305 0.00000 0.10490 0.10824 1.63328 A13 2.05002 -0.00053 0.00000 -0.00103 -0.00212 2.04790 A14 1.66759 -0.01076 0.00000 -0.04331 -0.04438 1.62321 A15 1.52185 0.01207 0.00000 0.07933 0.07899 1.60085 A16 2.05682 0.00195 0.00000 0.01386 0.01458 2.07140 A17 2.05682 0.00195 0.00000 0.01387 0.01459 2.07141 A18 2.16954 -0.00390 0.00000 -0.02773 -0.03925 2.13029 A19 1.52504 0.01305 0.00000 0.10490 0.10824 1.63328 A20 1.66759 -0.01076 0.00000 -0.04331 -0.04438 1.62321 A21 1.52185 0.01207 0.00000 0.07933 0.07899 1.60085 A22 2.11397 0.00228 0.00000 0.01305 0.00942 2.12339 A23 2.11919 -0.00175 0.00000 -0.01202 -0.01953 2.09966 A24 2.05002 -0.00053 0.00000 -0.00103 -0.00212 2.04790 A25 1.52612 0.01289 0.00000 0.10415 0.10751 1.63363 A26 1.66752 -0.01075 0.00000 -0.04326 -0.04433 1.62319 A27 1.52080 0.01221 0.00000 0.07987 0.07953 1.60033 A28 2.11397 0.00229 0.00000 0.01306 0.00944 2.12341 A29 2.11919 -0.00175 0.00000 -0.01203 -0.01952 2.09967 A30 2.05002 -0.00054 0.00000 -0.00104 -0.00213 2.04789 D1 3.14159 0.00413 0.00000 0.05913 0.05991 -3.08168 D2 0.00000 -0.01357 0.00000 -0.11251 -0.11181 -0.11181 D3 1.48476 0.00891 0.00000 0.04685 0.04533 1.53009 D4 0.00000 0.02036 0.00000 0.21434 0.21409 0.21409 D5 3.14159 0.00266 0.00000 0.04270 0.04236 -3.09923 D6 -1.65683 0.02514 0.00000 0.20206 0.19950 -1.45733 D7 3.14159 -0.00413 0.00000 -0.05912 -0.05990 3.08169 D8 0.00000 0.01359 0.00000 0.11271 0.11201 0.11201 D9 -1.48533 -0.00882 0.00000 -0.04649 -0.04495 -1.53028 D10 0.00000 -0.02036 0.00000 -0.21433 -0.21408 -0.21408 D11 3.14159 -0.00264 0.00000 -0.04250 -0.04217 3.09943 D12 1.65626 -0.02506 0.00000 -0.20170 -0.19913 1.45714 D13 0.96818 0.00615 0.00000 0.04585 0.03600 1.00418 D14 -1.14408 0.00279 0.00000 0.02396 0.01894 -1.12514 D15 3.09137 0.00226 0.00000 0.01812 0.01606 3.10743 D16 -1.14417 0.00280 0.00000 0.02400 0.01898 -1.12519 D17 3.02676 -0.00056 0.00000 0.00211 0.00192 3.02868 D18 0.97903 -0.00109 0.00000 -0.00373 -0.00096 0.97806 D19 3.09137 0.00226 0.00000 0.01812 0.01605 3.10742 D20 0.97911 -0.00110 0.00000 -0.00377 -0.00101 0.97810 D21 -1.06862 -0.00163 0.00000 -0.00961 -0.00390 -1.07252 D22 -0.96818 -0.00615 0.00000 -0.04585 -0.03600 -1.00418 D23 1.14417 -0.00280 0.00000 -0.02400 -0.01898 1.12519 D24 -3.09137 -0.00226 0.00000 -0.01812 -0.01605 -3.10742 D25 1.14408 -0.00279 0.00000 -0.02396 -0.01894 1.12514 D26 -3.02676 0.00056 0.00000 -0.00211 -0.00192 -3.02868 D27 -0.97911 0.00110 0.00000 0.00377 0.00101 -0.97810 D28 -3.09137 -0.00226 0.00000 -0.01812 -0.01606 -3.10743 D29 -0.97903 0.00109 0.00000 0.00373 0.00096 -0.97806 D30 1.06862 0.00163 0.00000 0.00961 0.00390 1.07252 D31 1.48533 0.00882 0.00000 0.04649 0.04495 1.53028 D32 3.14159 0.00413 0.00000 0.05912 0.05990 -3.08169 D33 0.00000 -0.01359 0.00000 -0.11271 -0.11201 -0.11201 D34 -1.65626 0.02506 0.00000 0.20170 0.19913 -1.45714 D35 0.00000 0.02036 0.00000 0.21433 0.21408 0.21408 D36 3.14159 0.00264 0.00000 0.04250 0.04217 -3.09943 D37 -1.48476 -0.00891 0.00000 -0.04685 -0.04533 -1.53009 D38 3.14159 -0.00413 0.00000 -0.05913 -0.05991 3.08168 D39 0.00000 0.01357 0.00000 0.11251 0.11181 0.11181 D40 1.65683 -0.02514 0.00000 -0.20206 -0.19950 1.45733 D41 0.00000 -0.02036 0.00000 -0.21434 -0.21409 -0.21409 D42 3.14159 -0.00266 0.00000 -0.04270 -0.04236 3.09923 Item Value Threshold Converged? Maximum Force 0.025140 0.000450 NO RMS Force 0.010171 0.000300 NO Maximum Displacement 0.333854 0.001800 NO RMS Displacement 0.080046 0.001200 NO Predicted change in Energy=-4.727187D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258732 -0.031748 0.684875 2 1 0 1.327113 -0.058268 1.757475 3 6 0 0.965750 -1.189921 0.016302 4 6 0 1.291482 1.182937 0.054207 5 1 0 0.939251 -1.230150 -1.054329 6 1 0 0.909788 -2.120114 0.545169 7 1 0 1.281401 1.262350 -1.014518 8 1 0 1.486090 2.076727 0.612201 9 6 0 -1.175825 0.320276 -0.456321 10 1 0 -1.244207 0.346795 -1.528921 11 6 0 -1.208576 -0.894409 0.174347 12 6 0 -0.882844 1.478449 0.212252 13 1 0 -1.198494 -0.973822 1.243072 14 1 0 -1.403184 -1.788199 -0.383647 15 1 0 -0.856344 1.518678 1.282883 16 1 0 -0.826882 2.408642 -0.316615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075104 0.000000 3 C 1.369012 2.107820 0.000000 4 C 1.369041 2.107837 2.395411 0.000000 5 H 2.136133 3.070828 1.071714 2.678788 0.000000 6 H 2.121922 2.427974 1.071490 3.361083 1.830654 7 H 2.136150 3.070841 2.678779 1.071719 2.516189 8 H 2.121943 2.427989 3.361077 1.071490 3.743233 9 C 2.711700 3.362869 2.662783 2.663162 2.689792 10 H 3.362869 4.192393 3.103727 3.104053 2.734864 11 C 2.663162 3.104053 2.200000 3.252704 2.497103 12 C 2.662783 3.103727 3.252061 2.200000 3.501538 13 H 2.690176 2.735241 2.497122 3.502141 3.148604 14 H 3.363429 3.877059 2.475832 4.034921 2.499647 15 H 2.689792 2.734864 3.501538 2.497103 4.030233 16 H 3.362777 3.876491 4.034107 2.475344 4.111479 6 7 8 9 10 6 H 0.000000 7 H 3.743231 0.000000 8 H 4.236755 1.830661 0.000000 9 C 3.362777 2.690176 3.363429 0.000000 10 H 3.876491 2.735241 3.877059 1.075104 0.000000 11 C 2.475344 3.502141 4.034921 1.369041 2.107837 12 C 4.034107 2.497122 2.475832 1.369012 2.107820 13 H 2.499182 4.030764 4.112280 2.136150 3.070841 14 H 2.514499 4.112280 4.927197 2.121943 2.427989 15 H 4.111479 3.148604 2.499647 2.136133 3.070828 16 H 4.926289 2.499182 2.514499 2.121922 2.427974 11 12 13 14 15 11 C 0.000000 12 C 2.395411 0.000000 13 H 1.071719 2.678779 0.000000 14 H 1.071490 3.361077 1.830661 0.000000 15 H 2.678788 1.071714 2.516189 3.743233 0.000000 16 H 3.361083 1.071490 3.743231 4.236755 1.830654 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.217279 -0.176012 0.570598 2 1 0 1.285660 -0.202531 1.643198 3 6 0 0.924297 -1.334185 -0.097975 4 6 0 1.250029 1.038673 -0.060070 5 1 0 0.897798 -1.374414 -1.168606 6 1 0 0.868335 -2.264378 0.430892 7 1 0 1.239948 1.118086 -1.128795 8 1 0 1.444637 1.932463 0.497924 9 6 0 -1.217279 0.176012 -0.570598 10 1 0 -1.285660 0.202531 -1.643198 11 6 0 -1.250029 -1.038673 0.060070 12 6 0 -0.924297 1.334185 0.097975 13 1 0 -1.239948 -1.118086 1.128795 14 1 0 -1.444637 -1.932463 -0.497924 15 1 0 -0.897798 1.374414 1.168606 16 1 0 -0.868335 2.264378 -0.430892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5594582 3.9662381 2.4867010 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7899338645 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.02D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_opt_c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000829 0.006068 0.000112 Ang= 0.70 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-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 symmetry-blocked form, NReq=5820854. 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) = -231.598389164 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041088408 -0.005591346 -0.002346012 2 1 0.000812227 -0.000109057 -0.000108568 3 6 -0.027191015 -0.000679475 0.011983785 4 6 -0.026060808 0.007540981 0.012117625 5 1 0.007675609 -0.001536237 0.000413684 6 1 0.007650404 -0.003211972 -0.002428017 7 1 0.007801189 -0.000603178 0.000430787 8 1 0.008215630 0.001109498 -0.002357132 9 6 -0.041088408 0.005591346 0.002346012 10 1 -0.000812227 0.000109057 0.000108568 11 6 0.026060808 -0.007540981 -0.012117625 12 6 0.027191015 0.000679475 -0.011983785 13 1 -0.007801189 0.000603178 -0.000430787 14 1 -0.008215630 -0.001109498 0.002357132 15 1 -0.007675609 0.001536237 -0.000413684 16 1 -0.007650404 0.003211972 0.002428017 ------------------------------------------------------------------- Cartesian Forces: Max 0.041088408 RMS 0.012523110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010614543 RMS 0.004671852 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.37D-02 DEPred=-4.73D-02 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 7.20D-01 DXNew= 5.0454D-01 2.1591D+00 Trust test= 9.24D-01 RLast= 7.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00818 0.01827 0.02254 0.02262 0.03563 Eigenvalues --- 0.04448 0.04879 0.05587 0.05817 0.05935 Eigenvalues --- 0.05951 0.06040 0.07939 0.08091 0.08091 Eigenvalues --- 0.08092 0.08103 0.08254 0.08369 0.09761 Eigenvalues --- 0.10375 0.12638 0.15593 0.15818 0.16514 Eigenvalues --- 0.22037 0.36526 0.36527 0.36717 0.36731 Eigenvalues --- 0.36731 0.36731 0.36950 0.36950 0.36950 Eigenvalues --- 0.36973 0.42890 0.44466 0.47572 0.51781 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.25705687D-02 EMin= 8.17587727D-03 Quartic linear search produced a step of 0.68856. Iteration 1 RMS(Cart)= 0.07205536 RMS(Int)= 0.00935200 Iteration 2 RMS(Cart)= 0.00587570 RMS(Int)= 0.00595861 Iteration 3 RMS(Cart)= 0.00003731 RMS(Int)= 0.00595847 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00595847 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.87D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03165 -0.00005 -0.00069 0.00048 -0.00022 2.03143 R2 2.58706 0.00742 -0.02542 0.05047 0.02505 2.61211 R3 2.58711 0.00741 -0.02539 0.05040 0.02501 2.61212 R4 2.02525 -0.00055 -0.00295 0.00065 -0.00230 2.02294 R5 2.02482 0.00119 -0.00096 0.00614 0.00518 2.03000 R6 4.15740 0.00945 0.00000 0.00000 0.00000 4.15740 R7 2.02526 -0.00055 -0.00294 0.00063 -0.00231 2.02294 R8 2.02482 0.00119 -0.00096 0.00614 0.00517 2.03000 R9 4.15740 0.00945 0.00000 0.00000 0.00000 4.15740 R10 2.03165 -0.00005 -0.00069 0.00048 -0.00022 2.03143 R11 2.58711 0.00741 -0.02539 0.05040 0.02501 2.61212 R12 2.58706 0.00742 -0.02542 0.05047 0.02505 2.61211 R13 2.02526 -0.00055 -0.00294 0.00063 -0.00231 2.02294 R14 2.02482 0.00119 -0.00096 0.00614 0.00517 2.03000 R15 2.02525 -0.00055 -0.00295 0.00065 -0.00230 2.02294 R16 2.02482 0.00119 -0.00096 0.00614 0.00518 2.03000 A1 2.07141 -0.00042 0.01005 -0.01288 -0.00131 2.07010 A2 2.07140 -0.00043 0.01004 -0.01291 -0.00135 2.07005 A3 2.13029 0.00004 -0.02702 0.02452 -0.01846 2.11183 A4 2.12341 -0.00109 0.00650 -0.02677 -0.03036 2.09305 A5 2.09967 0.00051 -0.01344 0.02739 -0.00182 2.09786 A6 1.63363 0.00532 0.07403 0.01491 0.09148 1.72511 A7 2.04789 -0.00108 -0.00147 -0.01834 -0.02667 2.02123 A8 1.62319 -0.00200 -0.03052 0.04336 0.01390 1.63709 A9 1.60033 0.00666 0.05476 0.04858 0.10047 1.70081 A10 2.12339 -0.00110 0.00648 -0.02676 -0.03037 2.09302 A11 2.09966 0.00050 -0.01345 0.02736 -0.00184 2.09782 A12 1.63328 0.00537 0.07453 0.01476 0.09183 1.72511 A13 2.04790 -0.00108 -0.00146 -0.01831 -0.02661 2.02128 A14 1.62321 -0.00200 -0.03056 0.04336 0.01387 1.63708 A15 1.60085 0.00661 0.05439 0.04848 0.10000 1.70085 A16 2.07140 -0.00043 0.01004 -0.01291 -0.00135 2.07005 A17 2.07141 -0.00042 0.01005 -0.01288 -0.00131 2.07010 A18 2.13029 0.00004 -0.02702 0.02452 -0.01846 2.11183 A19 1.63328 0.00537 0.07453 0.01476 0.09183 1.72511 A20 1.62321 -0.00200 -0.03056 0.04336 0.01387 1.63708 A21 1.60085 0.00661 0.05439 0.04848 0.10000 1.70085 A22 2.12339 -0.00110 0.00648 -0.02676 -0.03037 2.09302 A23 2.09966 0.00050 -0.01345 0.02736 -0.00184 2.09782 A24 2.04790 -0.00108 -0.00146 -0.01831 -0.02661 2.02128 A25 1.63363 0.00532 0.07403 0.01491 0.09148 1.72511 A26 1.62319 -0.00200 -0.03052 0.04336 0.01390 1.63709 A27 1.60033 0.00666 0.05476 0.04858 0.10047 1.70081 A28 2.12341 -0.00109 0.00650 -0.02677 -0.03036 2.09305 A29 2.09967 0.00051 -0.01344 0.02739 -0.00182 2.09786 A30 2.04789 -0.00108 -0.00147 -0.01834 -0.02667 2.02123 D1 -3.08168 0.00446 0.04125 0.07663 0.11678 -2.96490 D2 -0.11181 -0.00731 -0.07699 -0.04875 -0.12393 -0.23574 D3 1.53009 0.00363 0.03121 0.01942 0.04974 1.57982 D4 0.21409 0.01061 0.14741 0.08754 0.23210 0.44619 D5 -3.09923 -0.00116 0.02917 -0.03784 -0.00861 -3.10784 D6 -1.45733 0.00978 0.13737 0.03033 0.16505 -1.29228 D7 3.08169 -0.00446 -0.04125 -0.07662 -0.11677 2.96492 D8 0.11201 0.00731 0.07712 0.04846 0.12377 0.23578 D9 -1.53028 -0.00360 -0.03095 -0.01950 -0.04955 -1.57983 D10 -0.21408 -0.01061 -0.14741 -0.08753 -0.23208 -0.44616 D11 3.09943 0.00116 -0.02903 0.03755 0.00846 3.10789 D12 1.45714 -0.00975 -0.13711 -0.03040 -0.16486 1.29228 D13 1.00418 -0.00126 0.02479 -0.02812 -0.01776 0.98642 D14 -1.12514 -0.00049 0.01304 -0.00728 -0.00170 -1.12683 D15 3.10743 0.00022 0.01106 0.00481 0.01275 3.12018 D16 -1.12519 -0.00049 0.01307 -0.00730 -0.00168 -1.12687 D17 3.02868 0.00029 0.00132 0.01354 0.01438 3.04306 D18 0.97806 0.00100 -0.00066 0.02563 0.02882 1.00688 D19 3.10742 0.00023 0.01105 0.00485 0.01279 3.12020 D20 0.97810 0.00100 -0.00069 0.02569 0.02884 1.00695 D21 -1.07252 0.00171 -0.00268 0.03778 0.04329 -1.02923 D22 -1.00418 0.00126 -0.02479 0.02812 0.01776 -0.98642 D23 1.12519 0.00049 -0.01307 0.00730 0.00168 1.12687 D24 -3.10742 -0.00023 -0.01105 -0.00485 -0.01279 -3.12020 D25 1.12514 0.00049 -0.01304 0.00728 0.00170 1.12683 D26 -3.02868 -0.00029 -0.00132 -0.01354 -0.01438 -3.04306 D27 -0.97810 -0.00100 0.00069 -0.02569 -0.02884 -1.00695 D28 -3.10743 -0.00022 -0.01106 -0.00481 -0.01275 -3.12018 D29 -0.97806 -0.00100 0.00066 -0.02563 -0.02882 -1.00688 D30 1.07252 -0.00171 0.00268 -0.03778 -0.04329 1.02923 D31 1.53028 0.00360 0.03095 0.01950 0.04955 1.57983 D32 -3.08169 0.00446 0.04125 0.07662 0.11677 -2.96492 D33 -0.11201 -0.00731 -0.07712 -0.04846 -0.12377 -0.23578 D34 -1.45714 0.00975 0.13711 0.03040 0.16486 -1.29228 D35 0.21408 0.01061 0.14741 0.08753 0.23208 0.44616 D36 -3.09943 -0.00116 0.02903 -0.03755 -0.00846 -3.10789 D37 -1.53009 -0.00363 -0.03121 -0.01942 -0.04974 -1.57982 D38 3.08168 -0.00446 -0.04125 -0.07663 -0.11678 2.96490 D39 0.11181 0.00731 0.07699 0.04875 0.12393 0.23574 D40 1.45733 -0.00978 -0.13737 -0.03033 -0.16505 1.29228 D41 -0.21409 -0.01061 -0.14741 -0.08754 -0.23210 -0.44619 D42 3.09923 0.00116 -0.02917 0.03784 0.00861 3.10784 Item Value Threshold Converged? Maximum Force 0.010615 0.000450 NO RMS Force 0.004501 0.000300 NO Maximum Displacement 0.297752 0.001800 NO RMS Displacement 0.073768 0.001200 NO Predicted change in Energy=-1.568211D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362458 -0.046562 0.713663 2 1 0 1.484677 -0.080351 1.781147 3 6 0 0.967122 -1.196297 0.056029 4 6 0 1.294147 1.187195 0.094094 5 1 0 0.994796 -1.236136 -1.013367 6 1 0 0.996390 -2.144383 0.560254 7 1 0 1.336104 1.251574 -0.973639 8 1 0 1.575504 2.076066 0.627679 9 6 0 -1.279551 0.335090 -0.485109 10 1 0 -1.401770 0.368879 -1.552593 11 6 0 -1.211241 -0.898667 0.134460 12 6 0 -0.884216 1.484825 0.172525 13 1 0 -1.253198 -0.963046 1.202193 14 1 0 -1.492598 -1.787538 -0.399125 15 1 0 -0.911890 1.524664 1.241921 16 1 0 -0.913484 2.432911 -0.331700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074989 0.000000 3 C 1.382267 2.118780 0.000000 4 C 1.382277 2.118755 2.406123 0.000000 5 H 2.129060 3.063516 1.070496 2.681159 0.000000 6 H 2.135039 2.447291 1.074228 3.377185 1.816921 7 H 2.129047 3.063486 2.681126 1.070495 2.511329 8 H 2.135025 2.447217 3.377169 1.074228 3.741782 9 C 2.926248 3.598537 2.772277 2.772270 2.814332 10 H 3.598537 4.432517 3.263295 3.263310 2.934343 11 C 2.772270 3.263310 2.200000 3.260279 2.509580 12 C 2.772277 3.263295 3.260282 2.200000 3.512927 13 H 2.814295 2.934331 2.509566 3.512889 3.168085 14 H 3.524292 4.065985 2.570399 4.105879 2.620776 15 H 2.814332 2.934343 3.512927 2.509580 4.042746 16 H 3.524271 4.065930 4.105870 2.570359 4.191433 6 7 8 9 10 6 H 0.000000 7 H 3.741759 0.000000 8 H 4.260529 1.816953 0.000000 9 C 3.524271 2.814295 3.524292 0.000000 10 H 4.065930 2.934331 4.065985 1.074989 0.000000 11 C 2.570359 3.512889 4.105879 1.382277 2.118755 12 C 4.105870 2.509566 2.570399 1.382267 2.118780 13 H 2.620742 4.042682 4.191399 2.129047 3.063486 14 H 2.691246 4.191399 5.039346 2.135025 2.447217 15 H 4.191433 3.168085 2.620776 2.129060 3.063516 16 H 5.039328 2.620742 2.691246 2.135039 2.447291 11 12 13 14 15 11 C 0.000000 12 C 2.406123 0.000000 13 H 1.070495 2.681126 0.000000 14 H 1.074228 3.377169 1.816953 0.000000 15 H 2.681159 1.070496 2.511329 3.741782 0.000000 16 H 3.377185 1.074228 3.741759 4.260529 1.816921 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321004 -0.190826 0.599386 2 1 0 1.443224 -0.224615 1.666870 3 6 0 0.925669 -1.340561 -0.058248 4 6 0 1.252694 1.042931 -0.020183 5 1 0 0.953343 -1.380400 -1.127644 6 1 0 0.954937 -2.288647 0.445977 7 1 0 1.294651 1.107310 -1.087916 8 1 0 1.534051 1.931802 0.513402 9 6 0 -1.321004 0.190826 -0.599386 10 1 0 -1.443224 0.224615 -1.666870 11 6 0 -1.252694 -1.042931 0.020183 12 6 0 -0.925669 1.340561 0.058248 13 1 0 -1.294651 -1.107310 1.087916 14 1 0 -1.534051 -1.931802 -0.513402 15 1 0 -0.953343 1.380400 1.127644 16 1 0 -0.954937 2.288647 -0.445977 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5720238 3.6950252 2.3562728 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2764593643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.57D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_opt_c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000548 0.004004 0.000076 Ang= 0.46 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-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 symmetry-blocked form, NReq=5820854. 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) = -231.614566716 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002580837 -0.000246439 -0.006171194 2 1 0.000633735 -0.000093335 0.000148660 3 6 -0.013701920 0.002515520 0.007018750 4 6 -0.013900830 0.001032833 0.006997921 5 1 0.001508411 -0.000835871 -0.001285105 6 1 0.001713624 -0.000305657 -0.001067906 7 1 0.001684921 0.000444545 -0.001264344 8 1 0.001734719 -0.000130565 -0.001069770 9 6 -0.002580837 0.000246439 0.006171194 10 1 -0.000633735 0.000093335 -0.000148660 11 6 0.013900830 -0.001032833 -0.006997921 12 6 0.013701920 -0.002515520 -0.007018750 13 1 -0.001684921 -0.000444545 0.001264344 14 1 -0.001734719 0.000130565 0.001069770 15 1 -0.001508411 0.000835871 0.001285105 16 1 -0.001713624 0.000305657 0.001067906 ------------------------------------------------------------------- Cartesian Forces: Max 0.013900830 RMS 0.004784712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009005992 RMS 0.001610932 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.62D-02 DEPred=-1.57D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-01 DXNew= 8.4853D-01 2.2118D+00 Trust test= 1.03D+00 RLast= 7.37D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00782 0.01752 0.02282 0.02312 0.03535 Eigenvalues --- 0.04256 0.04666 0.05961 0.05987 0.06001 Eigenvalues --- 0.06284 0.06509 0.07358 0.07576 0.07984 Eigenvalues --- 0.08027 0.08028 0.08049 0.08799 0.09038 Eigenvalues --- 0.11004 0.13135 0.15117 0.15444 0.16748 Eigenvalues --- 0.22064 0.36527 0.36527 0.36731 0.36731 Eigenvalues --- 0.36731 0.36772 0.36950 0.36950 0.36950 Eigenvalues --- 0.36979 0.43433 0.44889 0.47572 0.52053 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.99617333D-04 EMin= 7.82026507D-03 Quartic linear search produced a step of 0.17375. Iteration 1 RMS(Cart)= 0.01640622 RMS(Int)= 0.00083398 Iteration 2 RMS(Cart)= 0.00019995 RMS(Int)= 0.00081658 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00081658 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.42D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03143 0.00022 -0.00004 0.00074 0.00070 2.03214 R2 2.61211 -0.00113 0.00435 -0.00537 -0.00101 2.61109 R3 2.61212 -0.00113 0.00435 -0.00537 -0.00103 2.61110 R4 2.02294 0.00135 -0.00040 0.00458 0.00418 2.02712 R5 2.03000 -0.00018 0.00090 -0.00112 -0.00022 2.02978 R6 4.15740 -0.00901 0.00000 0.00000 0.00000 4.15740 R7 2.02294 0.00135 -0.00040 0.00458 0.00418 2.02712 R8 2.03000 -0.00019 0.00090 -0.00112 -0.00022 2.02978 R9 4.15740 -0.00901 0.00000 0.00000 0.00000 4.15740 R10 2.03143 0.00022 -0.00004 0.00074 0.00070 2.03214 R11 2.61212 -0.00113 0.00435 -0.00537 -0.00103 2.61110 R12 2.61211 -0.00113 0.00435 -0.00537 -0.00101 2.61109 R13 2.02294 0.00135 -0.00040 0.00458 0.00418 2.02712 R14 2.03000 -0.00019 0.00090 -0.00112 -0.00022 2.02978 R15 2.02294 0.00135 -0.00040 0.00458 0.00418 2.02712 R16 2.03000 -0.00018 0.00090 -0.00112 -0.00022 2.02978 A1 2.07010 -0.00061 -0.00023 -0.00673 -0.00671 2.06339 A2 2.07005 -0.00060 -0.00024 -0.00667 -0.00665 2.06339 A3 2.11183 0.00115 -0.00321 0.01659 0.01182 2.12365 A4 2.09305 -0.00073 -0.00528 -0.00074 -0.00757 2.08549 A5 2.09786 0.00049 -0.00032 0.00172 -0.00097 2.09689 A6 1.72511 0.00039 0.01590 -0.00304 0.01272 1.73783 A7 2.02123 -0.00054 -0.00463 -0.00507 -0.01116 2.01007 A8 1.63709 0.00018 0.00242 0.00411 0.00694 1.64403 A9 1.70081 0.00136 0.01746 0.00927 0.02642 1.72722 A10 2.09302 -0.00073 -0.00528 -0.00071 -0.00753 2.08549 A11 2.09782 0.00049 -0.00032 0.00175 -0.00094 2.09688 A12 1.72511 0.00039 0.01596 -0.00310 0.01272 1.73783 A13 2.02128 -0.00054 -0.00462 -0.00512 -0.01120 2.01008 A14 1.63708 0.00018 0.00241 0.00412 0.00694 1.64402 A15 1.70085 0.00135 0.01738 0.00930 0.02636 1.72721 A16 2.07005 -0.00060 -0.00024 -0.00667 -0.00665 2.06339 A17 2.07010 -0.00061 -0.00023 -0.00673 -0.00671 2.06339 A18 2.11183 0.00115 -0.00321 0.01659 0.01182 2.12365 A19 1.72511 0.00039 0.01596 -0.00310 0.01272 1.73783 A20 1.63708 0.00018 0.00241 0.00412 0.00694 1.64402 A21 1.70085 0.00135 0.01738 0.00930 0.02636 1.72721 A22 2.09302 -0.00073 -0.00528 -0.00071 -0.00753 2.08549 A23 2.09782 0.00049 -0.00032 0.00175 -0.00094 2.09688 A24 2.02128 -0.00054 -0.00462 -0.00512 -0.01120 2.01008 A25 1.72511 0.00039 0.01590 -0.00304 0.01272 1.73783 A26 1.63709 0.00018 0.00242 0.00411 0.00694 1.64403 A27 1.70081 0.00136 0.01746 0.00927 0.02642 1.72722 A28 2.09305 -0.00073 -0.00528 -0.00074 -0.00757 2.08549 A29 2.09786 0.00049 -0.00032 0.00172 -0.00097 2.09689 A30 2.02123 -0.00054 -0.00463 -0.00507 -0.01116 2.01007 D1 -2.96490 0.00106 0.02029 0.01492 0.03477 -2.93012 D2 -0.23574 -0.00122 -0.02153 0.00243 -0.01879 -0.25454 D3 1.57982 0.00080 0.00864 0.01211 0.02085 1.60068 D4 0.44619 0.00138 0.04033 0.00255 0.04236 0.48854 D5 -3.10784 -0.00090 -0.00150 -0.00994 -0.01121 -3.11906 D6 -1.29228 0.00112 0.02868 -0.00026 0.02844 -1.26384 D7 2.96492 -0.00106 -0.02029 -0.01493 -0.03478 2.93013 D8 0.23578 0.00122 0.02150 -0.00245 0.01875 0.25452 D9 -1.57983 -0.00080 -0.00861 -0.01213 -0.02084 -1.60068 D10 -0.44616 -0.00138 -0.04032 -0.00257 -0.04237 -0.48853 D11 3.10789 0.00090 0.00147 0.00991 0.01116 3.11904 D12 1.29228 -0.00112 -0.02864 0.00023 -0.02843 1.26384 D13 0.98642 -0.00144 -0.00309 -0.01569 -0.02027 0.96615 D14 -1.12683 -0.00079 -0.00030 -0.01534 -0.01640 -1.14323 D15 3.12018 -0.00046 0.00221 -0.01217 -0.01027 3.10991 D16 -1.12687 -0.00079 -0.00029 -0.01532 -0.01636 -1.14323 D17 3.04306 -0.00015 0.00250 -0.01497 -0.01249 3.03057 D18 1.00688 0.00018 0.00501 -0.01180 -0.00636 1.00052 D19 3.12020 -0.00047 0.00222 -0.01219 -0.01028 3.10992 D20 1.00695 0.00018 0.00501 -0.01185 -0.00641 1.00054 D21 -1.02923 0.00051 0.00752 -0.00868 -0.00028 -1.02951 D22 -0.98642 0.00144 0.00309 0.01569 0.02027 -0.96615 D23 1.12687 0.00079 0.00029 0.01532 0.01636 1.14323 D24 -3.12020 0.00047 -0.00222 0.01219 0.01028 -3.10992 D25 1.12683 0.00079 0.00030 0.01534 0.01640 1.14323 D26 -3.04306 0.00015 -0.00250 0.01497 0.01249 -3.03057 D27 -1.00695 -0.00018 -0.00501 0.01185 0.00641 -1.00054 D28 -3.12018 0.00046 -0.00221 0.01217 0.01027 -3.10991 D29 -1.00688 -0.00018 -0.00501 0.01180 0.00636 -1.00052 D30 1.02923 -0.00051 -0.00752 0.00868 0.00028 1.02951 D31 1.57983 0.00080 0.00861 0.01213 0.02084 1.60068 D32 -2.96492 0.00106 0.02029 0.01493 0.03478 -2.93013 D33 -0.23578 -0.00122 -0.02150 0.00245 -0.01875 -0.25452 D34 -1.29228 0.00112 0.02864 -0.00023 0.02843 -1.26384 D35 0.44616 0.00138 0.04032 0.00257 0.04237 0.48853 D36 -3.10789 -0.00090 -0.00147 -0.00991 -0.01116 -3.11904 D37 -1.57982 -0.00080 -0.00864 -0.01211 -0.02085 -1.60068 D38 2.96490 -0.00106 -0.02029 -0.01492 -0.03477 2.93012 D39 0.23574 0.00122 0.02153 -0.00243 0.01879 0.25454 D40 1.29228 -0.00112 -0.02868 0.00026 -0.02844 1.26384 D41 -0.44619 -0.00138 -0.04033 -0.00255 -0.04236 -0.48854 D42 3.10784 0.00090 0.00150 0.00994 0.01121 3.11906 Item Value Threshold Converged? Maximum Force 0.001439 0.000450 NO RMS Force 0.000877 0.000300 NO Maximum Displacement 0.053297 0.001800 NO RMS Displacement 0.016365 0.001200 NO Predicted change in Energy=-5.460528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374427 -0.048149 0.709992 2 1 0 1.512880 -0.084164 1.775794 3 6 0 0.966891 -1.199974 0.064707 4 6 0 1.294887 1.190508 0.102878 5 1 0 1.009518 -1.248648 -1.006047 6 1 0 1.020315 -2.147613 0.567542 7 1 0 1.353641 1.259435 -0.965998 8 1 0 1.599347 2.072512 0.634938 9 6 0 -1.291521 0.336677 -0.481438 10 1 0 -1.429974 0.372692 -1.547240 11 6 0 -1.211981 -0.901981 0.125676 12 6 0 -0.883985 1.488502 0.163847 13 1 0 -1.270734 -0.970907 1.194552 14 1 0 -1.516440 -1.783984 -0.406384 15 1 0 -0.926612 1.537176 1.234601 16 1 0 -0.937408 2.436141 -0.338988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075361 0.000000 3 C 1.381731 2.114463 0.000000 4 C 1.381733 2.114464 2.413181 0.000000 5 H 2.125829 3.057457 1.072708 2.694557 0.000000 6 H 2.133878 2.441376 1.074112 3.381473 1.812302 7 H 2.125830 3.057457 2.694554 1.072707 2.531897 8 H 2.133876 2.441369 3.381469 1.074111 3.751112 9 C 2.945314 3.624482 2.785677 2.785671 2.843106 10 H 3.624482 4.462249 3.288862 3.288858 2.978717 11 C 2.785671 3.288858 2.200000 3.265489 2.517148 12 C 2.785677 3.288862 3.265497 2.200000 3.527888 13 H 2.843090 2.978702 2.517139 3.527872 3.181090 14 H 3.551976 4.102204 2.594211 4.124381 2.650782 15 H 2.843106 2.978717 3.527888 2.517148 4.065701 16 H 3.551991 4.102214 4.124398 2.594223 4.220564 6 7 8 9 10 6 H 0.000000 7 H 3.751110 0.000000 8 H 4.260197 1.812309 0.000000 9 C 3.551991 2.843090 3.551976 0.000000 10 H 4.102214 2.978702 4.102204 1.075361 0.000000 11 C 2.594223 3.527872 4.124381 1.381733 2.114464 12 C 4.124398 2.517139 2.594211 1.381731 2.114463 13 H 2.650790 4.065679 4.220537 2.125830 3.057457 14 H 2.741511 4.220537 5.066068 2.133876 2.441369 15 H 4.220564 3.181090 2.650782 2.125829 3.057457 16 H 5.066091 2.650790 2.741511 2.133878 2.441376 11 12 13 14 15 11 C 0.000000 12 C 2.413181 0.000000 13 H 1.072707 2.694554 0.000000 14 H 1.074111 3.381469 1.812309 0.000000 15 H 2.694557 1.072708 2.531897 3.751112 0.000000 16 H 3.381473 1.074112 3.751110 4.260197 1.812302 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332974 -0.192413 0.595715 2 1 0 1.471427 -0.228428 1.661517 3 6 0 0.925438 -1.344238 -0.049570 4 6 0 1.253434 1.046244 -0.011399 5 1 0 0.968065 -1.392912 -1.120324 6 1 0 0.978862 -2.291877 0.453265 7 1 0 1.312188 1.115171 -1.080275 8 1 0 1.557893 1.928248 0.520661 9 6 0 -1.332974 0.192413 -0.595715 10 1 0 -1.471427 0.228428 -1.661517 11 6 0 -1.253434 -1.046244 0.011399 12 6 0 -0.925438 1.344238 0.049570 13 1 0 -1.312188 -1.115171 1.080275 14 1 0 -1.557893 -1.928248 -0.520661 15 1 0 -0.968065 1.392912 1.120324 16 1 0 -0.978862 2.291877 -0.453265 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5671451 3.6638604 2.3338026 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7847311499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.70D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_opt_c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000427 0.000008 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-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 symmetry-blocked form, NReq=5820854. 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) = -231.615159651 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000444179 0.000075765 -0.000797439 2 1 0.000173346 -0.000029807 0.000373033 3 6 -0.011027161 0.002054860 0.001142904 4 6 -0.011179600 0.000952850 0.001128011 5 1 -0.000300906 -0.000464578 -0.000174755 6 1 0.000179845 -0.000072103 -0.000073810 7 1 -0.000162838 0.000534599 -0.000159038 8 1 0.000194063 0.000024184 -0.000073399 9 6 0.000444179 -0.000075765 0.000797439 10 1 -0.000173346 0.000029807 -0.000373033 11 6 0.011179600 -0.000952850 -0.001128011 12 6 0.011027161 -0.002054860 -0.001142904 13 1 0.000162838 -0.000534599 0.000159038 14 1 -0.000194063 -0.000024184 0.000073399 15 1 0.000300906 0.000464578 0.000174755 16 1 -0.000179845 0.000072103 0.000073810 ------------------------------------------------------------------- Cartesian Forces: Max 0.011179600 RMS 0.003266375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011402580 RMS 0.001726436 Search for a local minimum. Step number 4 out of a maximum of 98 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 3 4 DE= -5.93D-04 DEPred=-5.46D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.4270D+00 4.8911D-01 Trust test= 1.09D+00 RLast= 1.63D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00776 0.01648 0.02283 0.02309 0.03494 Eigenvalues --- 0.04236 0.04604 0.05979 0.06002 0.06052 Eigenvalues --- 0.06118 0.06615 0.07274 0.07518 0.07952 Eigenvalues --- 0.07985 0.07985 0.08024 0.08843 0.08935 Eigenvalues --- 0.11138 0.13507 0.15131 0.15430 0.16863 Eigenvalues --- 0.22059 0.36458 0.36527 0.36726 0.36731 Eigenvalues --- 0.36731 0.36731 0.36950 0.36950 0.36950 Eigenvalues --- 0.36989 0.43470 0.44987 0.47572 0.52038 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.66195872D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06911 -0.06911 Iteration 1 RMS(Cart)= 0.00376761 RMS(Int)= 0.00001533 Iteration 2 RMS(Cart)= 0.00000832 RMS(Int)= 0.00001275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001275 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.42D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03214 0.00039 0.00005 0.00112 0.00117 2.03331 R2 2.61109 -0.00012 -0.00007 -0.00009 -0.00017 2.61093 R3 2.61110 -0.00012 -0.00007 -0.00010 -0.00017 2.61093 R4 2.02712 0.00018 0.00029 0.00035 0.00064 2.02776 R5 2.02978 0.00004 -0.00002 0.00015 0.00013 2.02991 R6 4.15740 -0.01140 0.00000 0.00000 0.00000 4.15740 R7 2.02712 0.00018 0.00029 0.00035 0.00064 2.02776 R8 2.02978 0.00004 -0.00002 0.00015 0.00013 2.02991 R9 4.15740 -0.01140 0.00000 0.00000 0.00000 4.15740 R10 2.03214 0.00039 0.00005 0.00112 0.00117 2.03331 R11 2.61110 -0.00012 -0.00007 -0.00010 -0.00017 2.61093 R12 2.61109 -0.00012 -0.00007 -0.00009 -0.00017 2.61093 R13 2.02712 0.00018 0.00029 0.00035 0.00064 2.02776 R14 2.02978 0.00004 -0.00002 0.00015 0.00013 2.02991 R15 2.02712 0.00018 0.00029 0.00035 0.00064 2.02776 R16 2.02978 0.00004 -0.00002 0.00015 0.00013 2.02991 A1 2.06339 -0.00004 -0.00046 -0.00132 -0.00178 2.06161 A2 2.06339 -0.00004 -0.00046 -0.00132 -0.00178 2.06161 A3 2.12365 0.00010 0.00082 0.00327 0.00408 2.12772 A4 2.08549 0.00016 -0.00052 0.00413 0.00359 2.08908 A5 2.09689 0.00004 -0.00007 -0.00108 -0.00118 2.09571 A6 1.73783 0.00005 0.00088 -0.00019 0.00066 1.73849 A7 2.01007 -0.00017 -0.00077 -0.00206 -0.00286 2.00721 A8 1.64403 -0.00029 0.00048 -0.00335 -0.00286 1.64117 A9 1.72722 0.00018 0.00183 0.00129 0.00312 1.73035 A10 2.08549 0.00016 -0.00052 0.00413 0.00359 2.08908 A11 2.09688 0.00004 -0.00006 -0.00107 -0.00117 2.09571 A12 1.73783 0.00005 0.00088 -0.00020 0.00066 1.73849 A13 2.01008 -0.00017 -0.00077 -0.00207 -0.00287 2.00721 A14 1.64402 -0.00029 0.00048 -0.00334 -0.00285 1.64117 A15 1.72721 0.00018 0.00182 0.00130 0.00313 1.73034 A16 2.06339 -0.00004 -0.00046 -0.00132 -0.00178 2.06161 A17 2.06339 -0.00004 -0.00046 -0.00132 -0.00178 2.06161 A18 2.12365 0.00010 0.00082 0.00327 0.00408 2.12772 A19 1.73783 0.00005 0.00088 -0.00020 0.00066 1.73849 A20 1.64402 -0.00029 0.00048 -0.00334 -0.00285 1.64117 A21 1.72721 0.00018 0.00182 0.00130 0.00313 1.73034 A22 2.08549 0.00016 -0.00052 0.00413 0.00359 2.08908 A23 2.09688 0.00004 -0.00006 -0.00107 -0.00117 2.09571 A24 2.01008 -0.00017 -0.00077 -0.00207 -0.00287 2.00721 A25 1.73783 0.00005 0.00088 -0.00019 0.00066 1.73849 A26 1.64403 -0.00029 0.00048 -0.00335 -0.00286 1.64117 A27 1.72722 0.00018 0.00183 0.00129 0.00312 1.73035 A28 2.08549 0.00016 -0.00052 0.00413 0.00359 2.08908 A29 2.09689 0.00004 -0.00007 -0.00108 -0.00118 2.09571 A30 2.01007 -0.00017 -0.00077 -0.00206 -0.00286 2.00721 D1 -2.93012 -0.00005 0.00240 0.00024 0.00263 -2.92749 D2 -0.25454 -0.00004 -0.00130 0.00212 0.00082 -0.25371 D3 1.60068 0.00022 0.00144 0.00318 0.00462 1.60530 D4 0.48854 -0.00013 0.00293 -0.00210 0.00083 0.48937 D5 -3.11906 -0.00012 -0.00077 -0.00022 -0.00098 -3.12004 D6 -1.26384 0.00014 0.00197 0.00084 0.00281 -1.26103 D7 2.93013 0.00005 -0.00240 -0.00025 -0.00264 2.92749 D8 0.25452 0.00005 0.00130 -0.00211 -0.00082 0.25371 D9 -1.60068 -0.00022 -0.00144 -0.00318 -0.00462 -1.60530 D10 -0.48853 0.00013 -0.00293 0.00209 -0.00084 -0.48937 D11 3.11904 0.00012 0.00077 0.00023 0.00099 3.12003 D12 1.26384 -0.00014 -0.00197 -0.00084 -0.00281 1.26103 D13 0.96615 -0.00014 -0.00140 -0.00335 -0.00477 0.96138 D14 -1.14323 -0.00025 -0.00113 -0.00677 -0.00791 -1.15114 D15 3.10991 -0.00003 -0.00071 -0.00415 -0.00486 3.10505 D16 -1.14323 -0.00025 -0.00113 -0.00677 -0.00791 -1.15114 D17 3.03057 -0.00035 -0.00086 -0.01019 -0.01105 3.01952 D18 1.00052 -0.00014 -0.00044 -0.00757 -0.00800 0.99253 D19 3.10992 -0.00003 -0.00071 -0.00415 -0.00487 3.10505 D20 1.00054 -0.00014 -0.00044 -0.00757 -0.00801 0.99253 D21 -1.02951 0.00008 -0.00002 -0.00495 -0.00496 -1.03446 D22 -0.96615 0.00014 0.00140 0.00335 0.00477 -0.96138 D23 1.14323 0.00025 0.00113 0.00677 0.00791 1.15114 D24 -3.10992 0.00003 0.00071 0.00415 0.00487 -3.10505 D25 1.14323 0.00025 0.00113 0.00677 0.00791 1.15114 D26 -3.03057 0.00035 0.00086 0.01019 0.01105 -3.01952 D27 -1.00054 0.00014 0.00044 0.00757 0.00801 -0.99253 D28 -3.10991 0.00003 0.00071 0.00415 0.00486 -3.10505 D29 -1.00052 0.00014 0.00044 0.00757 0.00800 -0.99253 D30 1.02951 -0.00008 0.00002 0.00495 0.00496 1.03446 D31 1.60068 0.00022 0.00144 0.00318 0.00462 1.60530 D32 -2.93013 -0.00005 0.00240 0.00025 0.00264 -2.92749 D33 -0.25452 -0.00005 -0.00130 0.00211 0.00082 -0.25371 D34 -1.26384 0.00014 0.00197 0.00084 0.00281 -1.26103 D35 0.48853 -0.00013 0.00293 -0.00209 0.00084 0.48937 D36 -3.11904 -0.00012 -0.00077 -0.00023 -0.00099 -3.12003 D37 -1.60068 -0.00022 -0.00144 -0.00318 -0.00462 -1.60530 D38 2.93012 0.00005 -0.00240 -0.00024 -0.00263 2.92749 D39 0.25454 0.00004 0.00130 -0.00212 -0.00082 0.25371 D40 1.26384 -0.00014 -0.00197 -0.00084 -0.00281 1.26103 D41 -0.48854 0.00013 -0.00293 0.00210 -0.00083 -0.48937 D42 3.11906 0.00012 0.00077 0.00022 0.00098 3.12004 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000162 0.000300 YES Maximum Displacement 0.013921 0.001800 NO RMS Displacement 0.003768 0.001200 NO Predicted change in Energy=-1.912322D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374494 -0.048134 0.708663 2 1 0 1.516048 -0.084579 1.774667 3 6 0 0.966749 -1.201279 0.066059 4 6 0 1.295098 1.191763 0.104274 5 1 0 1.006884 -1.255596 -1.004860 6 1 0 1.023106 -2.147640 0.571122 7 1 0 1.352980 1.266801 -0.964580 8 1 0 1.602033 2.071681 0.638502 9 6 0 -1.291587 0.336662 -0.480109 10 1 0 -1.433141 0.373107 -1.546113 11 6 0 -1.212192 -0.903236 0.124280 12 6 0 -0.883842 1.489807 0.162495 13 1 0 -1.270074 -0.978273 1.193134 14 1 0 -1.519127 -1.783153 -0.409948 15 1 0 -0.923977 1.544124 1.233414 16 1 0 -0.940200 2.436168 -0.342568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075979 0.000000 3 C 1.381643 2.113786 0.000000 4 C 1.381642 2.113785 2.415766 0.000000 5 H 2.128206 3.058807 1.073047 2.702372 0.000000 6 H 2.133147 2.438798 1.074181 3.382831 1.811001 7 H 2.128205 3.058806 2.702371 1.073046 2.546350 8 H 2.133147 2.438796 3.382831 1.074181 3.758406 9 C 2.944356 3.625503 2.786331 2.786331 2.844929 10 H 3.625503 4.464838 3.292000 3.292000 2.983178 11 C 2.786331 3.292000 2.200000 3.267403 2.514639 12 C 2.786331 3.292000 3.267404 2.200000 3.531968 13 H 2.844927 2.983177 2.514638 3.531966 3.176888 14 H 3.554521 4.107308 2.597063 4.127277 2.648201 15 H 2.844929 2.983178 3.531968 2.514639 4.071429 16 H 3.554525 4.107311 4.127281 2.597069 4.225978 6 7 8 9 10 6 H 0.000000 7 H 3.758405 0.000000 8 H 4.259386 1.811002 0.000000 9 C 3.554525 2.844927 3.554521 0.000000 10 H 4.107311 2.983177 4.107308 1.075979 0.000000 11 C 2.597069 3.531966 4.127277 1.381642 2.113785 12 C 4.127281 2.514638 2.597063 1.381643 2.113786 13 H 2.648206 4.071425 4.225972 2.128205 3.058806 14 H 2.749236 4.225972 5.069580 2.133147 2.438796 15 H 4.225978 3.176888 2.648201 2.128206 3.058807 16 H 5.069586 2.648206 2.749236 2.133147 2.438798 11 12 13 14 15 11 C 0.000000 12 C 2.415766 0.000000 13 H 1.073046 2.702371 0.000000 14 H 1.074181 3.382831 1.811002 0.000000 15 H 2.702372 1.073047 2.546350 3.758406 0.000000 16 H 3.382831 1.074181 3.758405 4.259386 1.811001 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333040 -0.192398 0.594386 2 1 0 1.474595 -0.228843 1.660390 3 6 0 0.925295 -1.345543 -0.048218 4 6 0 1.253645 1.047499 -0.010003 5 1 0 0.965430 -1.399860 -1.119137 6 1 0 0.981653 -2.291904 0.456845 7 1 0 1.311527 1.122537 -1.078857 8 1 0 1.560580 1.927417 0.524225 9 6 0 -1.333040 0.192398 -0.594386 10 1 0 -1.474595 0.228843 -1.660390 11 6 0 -1.253645 -1.047499 0.010003 12 6 0 -0.925295 1.345543 0.048218 13 1 0 -1.311527 -1.122537 1.078857 14 1 0 -1.560580 -1.927417 -0.524225 15 1 0 -0.965430 1.399860 1.119137 16 1 0 -0.981653 2.291904 -0.456845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5611831 3.6640301 2.3307619 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7134312105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_opt_c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000072 0.000001 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.615182792 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175805 0.000027100 -0.000214882 2 1 0.000071332 -0.000009570 -0.000017352 3 6 -0.011042844 0.001857109 0.000421550 4 6 -0.011137473 0.001173397 0.000410763 5 1 -0.000129105 -0.000057033 0.000077310 6 1 0.000010685 -0.000012714 0.000063044 7 1 -0.000109100 0.000087450 0.000079373 8 1 0.000013908 0.000007459 0.000063170 9 6 0.000175805 -0.000027100 0.000214882 10 1 -0.000071332 0.000009570 0.000017352 11 6 0.011137473 -0.001173397 -0.000410763 12 6 0.011042844 -0.001857109 -0.000421550 13 1 0.000109100 -0.000087450 -0.000079373 14 1 -0.000013908 -0.000007459 -0.000063170 15 1 0.000129105 0.000057033 -0.000077310 16 1 -0.000010685 0.000012714 -0.000063044 ------------------------------------------------------------------- Cartesian Forces: Max 0.011137473 RMS 0.003235889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011361370 RMS 0.001714593 Search for a local minimum. Step number 5 out of a maximum of 98 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 3 4 5 DE= -2.31D-05 DEPred=-1.91D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 1.4270D+00 1.0849D-01 Trust test= 1.21D+00 RLast= 3.62D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00776 0.01418 0.02282 0.02299 0.03480 Eigenvalues --- 0.04373 0.04603 0.05797 0.05969 0.05990 Eigenvalues --- 0.06045 0.06613 0.07265 0.07511 0.07670 Eigenvalues --- 0.07986 0.07987 0.08030 0.08564 0.08948 Eigenvalues --- 0.11142 0.13570 0.15152 0.15442 0.16889 Eigenvalues --- 0.22055 0.36527 0.36570 0.36731 0.36731 Eigenvalues --- 0.36731 0.36905 0.36950 0.36950 0.36950 Eigenvalues --- 0.37454 0.43463 0.45002 0.47572 0.52348 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.43094509D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29420 -0.30538 0.01118 Iteration 1 RMS(Cart)= 0.00134235 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.42D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 -0.00001 0.00034 -0.00029 0.00005 2.03336 R2 2.61093 -0.00029 -0.00004 -0.00067 -0.00070 2.61022 R3 2.61093 -0.00029 -0.00004 -0.00066 -0.00070 2.61022 R4 2.02776 -0.00008 0.00014 -0.00035 -0.00021 2.02755 R5 2.02991 0.00004 0.00004 0.00013 0.00017 2.03008 R6 4.15740 -0.01136 0.00000 0.00000 0.00000 4.15740 R7 2.02776 -0.00008 0.00014 -0.00035 -0.00021 2.02755 R8 2.02991 0.00004 0.00004 0.00013 0.00017 2.03008 R9 4.15740 -0.01136 0.00000 0.00000 0.00000 4.15740 R10 2.03331 -0.00001 0.00034 -0.00029 0.00005 2.03336 R11 2.61093 -0.00029 -0.00004 -0.00066 -0.00070 2.61022 R12 2.61093 -0.00029 -0.00004 -0.00067 -0.00070 2.61022 R13 2.02776 -0.00008 0.00014 -0.00035 -0.00021 2.02755 R14 2.02991 0.00004 0.00004 0.00013 0.00017 2.03008 R15 2.02776 -0.00008 0.00014 -0.00035 -0.00021 2.02755 R16 2.02991 0.00004 0.00004 0.00013 0.00017 2.03008 A1 2.06161 0.00001 -0.00045 0.00012 -0.00033 2.06128 A2 2.06161 0.00001 -0.00045 0.00012 -0.00033 2.06128 A3 2.12772 -0.00003 0.00107 -0.00007 0.00100 2.12872 A4 2.08908 0.00005 0.00114 0.00013 0.00127 2.09035 A5 2.09571 -0.00003 -0.00034 -0.00037 -0.00070 2.09501 A6 1.73849 0.00004 0.00005 0.00033 0.00038 1.73888 A7 2.00721 0.00000 -0.00072 0.00039 -0.00032 2.00689 A8 1.64117 -0.00013 -0.00092 -0.00084 -0.00176 1.63941 A9 1.73035 0.00003 0.00062 0.00016 0.00079 1.73114 A10 2.08908 0.00005 0.00114 0.00013 0.00128 2.09035 A11 2.09571 -0.00003 -0.00033 -0.00037 -0.00070 2.09501 A12 1.73849 0.00004 0.00005 0.00033 0.00038 1.73888 A13 2.00721 0.00000 -0.00072 0.00039 -0.00032 2.00689 A14 1.64117 -0.00013 -0.00092 -0.00084 -0.00176 1.63941 A15 1.73034 0.00004 0.00063 0.00017 0.00079 1.73113 A16 2.06161 0.00001 -0.00045 0.00012 -0.00033 2.06128 A17 2.06161 0.00001 -0.00045 0.00012 -0.00033 2.06128 A18 2.12772 -0.00003 0.00107 -0.00007 0.00100 2.12872 A19 1.73849 0.00004 0.00005 0.00033 0.00038 1.73888 A20 1.64117 -0.00013 -0.00092 -0.00084 -0.00176 1.63941 A21 1.73034 0.00004 0.00063 0.00017 0.00079 1.73113 A22 2.08908 0.00005 0.00114 0.00013 0.00128 2.09035 A23 2.09571 -0.00003 -0.00033 -0.00037 -0.00070 2.09501 A24 2.00721 0.00000 -0.00072 0.00039 -0.00032 2.00689 A25 1.73849 0.00004 0.00005 0.00033 0.00038 1.73888 A26 1.64117 -0.00013 -0.00092 -0.00084 -0.00176 1.63941 A27 1.73035 0.00003 0.00062 0.00016 0.00079 1.73114 A28 2.08908 0.00005 0.00114 0.00013 0.00127 2.09035 A29 2.09571 -0.00003 -0.00034 -0.00037 -0.00070 2.09501 A30 2.00721 0.00000 -0.00072 0.00039 -0.00032 2.00689 D1 -2.92749 -0.00004 0.00039 0.00061 0.00100 -2.92649 D2 -0.25371 0.00002 0.00045 0.00109 0.00154 -0.25218 D3 1.60530 0.00008 0.00113 0.00137 0.00250 1.60779 D4 0.48937 -0.00005 -0.00023 -0.00015 -0.00038 0.48899 D5 -3.12004 0.00001 -0.00016 0.00033 0.00016 -3.11987 D6 -1.26103 0.00007 0.00051 0.00061 0.00112 -1.25991 D7 2.92749 0.00004 -0.00039 -0.00061 -0.00100 2.92649 D8 0.25371 -0.00002 -0.00045 -0.00108 -0.00153 0.25217 D9 -1.60530 -0.00008 -0.00113 -0.00137 -0.00250 -1.60779 D10 -0.48937 0.00005 0.00023 0.00015 0.00037 -0.48899 D11 3.12003 -0.00001 0.00017 -0.00033 -0.00016 3.11987 D12 1.26103 -0.00007 -0.00051 -0.00061 -0.00112 1.25991 D13 0.96138 0.00000 -0.00118 -0.00014 -0.00131 0.96007 D14 -1.15114 -0.00003 -0.00214 -0.00014 -0.00228 -1.15342 D15 3.10505 -0.00001 -0.00131 -0.00038 -0.00170 3.10335 D16 -1.15114 -0.00003 -0.00214 -0.00013 -0.00228 -1.15342 D17 3.01952 -0.00006 -0.00311 -0.00013 -0.00324 3.01628 D18 0.99253 -0.00004 -0.00228 -0.00038 -0.00266 0.98987 D19 3.10505 -0.00001 -0.00132 -0.00038 -0.00170 3.10335 D20 0.99253 -0.00004 -0.00228 -0.00038 -0.00266 0.98987 D21 -1.03446 -0.00002 -0.00146 -0.00062 -0.00208 -1.03654 D22 -0.96138 0.00000 0.00118 0.00014 0.00131 -0.96007 D23 1.15114 0.00003 0.00214 0.00013 0.00228 1.15342 D24 -3.10505 0.00001 0.00132 0.00038 0.00170 -3.10335 D25 1.15114 0.00003 0.00214 0.00014 0.00228 1.15342 D26 -3.01952 0.00006 0.00311 0.00013 0.00324 -3.01628 D27 -0.99253 0.00004 0.00228 0.00038 0.00266 -0.98987 D28 -3.10505 0.00001 0.00131 0.00038 0.00170 -3.10335 D29 -0.99253 0.00004 0.00228 0.00038 0.00266 -0.98987 D30 1.03446 0.00002 0.00146 0.00062 0.00208 1.03654 D31 1.60530 0.00008 0.00113 0.00137 0.00250 1.60779 D32 -2.92749 -0.00004 0.00039 0.00061 0.00100 -2.92649 D33 -0.25371 0.00002 0.00045 0.00108 0.00153 -0.25217 D34 -1.26103 0.00007 0.00051 0.00061 0.00112 -1.25991 D35 0.48937 -0.00005 -0.00023 -0.00015 -0.00037 0.48899 D36 -3.12003 0.00001 -0.00017 0.00033 0.00016 -3.11987 D37 -1.60530 -0.00008 -0.00113 -0.00137 -0.00250 -1.60779 D38 2.92749 0.00004 -0.00039 -0.00061 -0.00100 2.92649 D39 0.25371 -0.00002 -0.00045 -0.00109 -0.00154 0.25218 D40 1.26103 -0.00007 -0.00051 -0.00061 -0.00112 1.25991 D41 -0.48937 0.00005 0.00023 0.00015 0.00038 -0.48899 D42 3.12004 -0.00001 0.00016 -0.00033 -0.00016 3.11987 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.003618 0.001800 NO RMS Displacement 0.001342 0.001200 NO Predicted change in Energy=-2.265418D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374578 -0.048142 0.708437 2 1 0 1.517962 -0.084835 1.774215 3 6 0 0.966763 -1.201301 0.066704 4 6 0 1.295115 1.191762 0.104918 5 1 0 1.005412 -1.257165 -1.004079 6 1 0 1.023763 -2.147175 0.572796 7 1 0 1.351984 1.268685 -0.963744 8 1 0 1.602536 2.071005 0.640157 9 6 0 -1.291671 0.336670 -0.479883 10 1 0 -1.435056 0.373363 -1.545661 11 6 0 -1.212208 -0.903234 0.123636 12 6 0 -0.883856 1.489829 0.161850 13 1 0 -1.269078 -0.980158 1.192298 14 1 0 -1.519630 -1.782477 -0.411603 15 1 0 -0.922506 1.545693 1.232633 16 1 0 -0.940857 2.435702 -0.344242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076006 0.000000 3 C 1.381271 2.113270 0.000000 4 C 1.381271 2.113271 2.415787 0.000000 5 H 2.128551 3.058755 1.072935 2.703895 0.000000 6 H 2.132465 2.437393 1.074270 3.382461 1.810798 7 H 2.128552 3.058756 2.703896 1.072935 2.549835 8 H 2.132465 2.437393 3.382461 1.074270 3.759891 9 C 2.944328 3.626660 2.786509 2.786510 2.844588 10 H 3.626660 4.466748 3.293633 3.293633 2.984597 11 C 2.786510 3.293633 2.200000 3.267419 2.512936 12 C 2.786509 3.293633 3.267419 2.200000 3.531954 13 H 2.844590 2.984598 2.512937 3.531956 3.173974 14 H 3.555115 4.109349 2.597824 4.127430 2.646284 15 H 2.844588 2.984597 3.531954 2.512936 4.071334 16 H 3.555116 4.109351 4.127431 2.597826 4.226182 6 7 8 9 10 6 H 0.000000 7 H 3.759892 0.000000 8 H 4.258233 1.810798 0.000000 9 C 3.555116 2.844590 3.555115 0.000000 10 H 4.109351 2.984598 4.109349 1.076006 0.000000 11 C 2.597826 3.531956 4.127430 1.381271 2.113271 12 C 4.127431 2.512937 2.597824 1.381271 2.113270 13 H 2.646287 4.071336 4.226183 2.128552 3.058756 14 H 2.751526 4.226183 5.069856 2.132465 2.437393 15 H 4.226182 3.173974 2.646284 2.128551 3.058755 16 H 5.069857 2.646287 2.751526 2.132465 2.437393 11 12 13 14 15 11 C 0.000000 12 C 2.415787 0.000000 13 H 1.072935 2.703896 0.000000 14 H 1.074270 3.382461 1.810798 0.000000 15 H 2.703895 1.072935 2.549835 3.759891 0.000000 16 H 3.382461 1.074270 3.759892 4.258233 1.810798 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333124 -0.192406 0.594160 2 1 0 1.476509 -0.229099 1.659938 3 6 0 0.925310 -1.345565 -0.047573 4 6 0 1.253661 1.047498 -0.009359 5 1 0 0.963959 -1.401429 -1.118356 6 1 0 0.982310 -2.291439 0.458519 7 1 0 1.310531 1.124422 -1.078021 8 1 0 1.561083 1.926741 0.525880 9 6 0 -1.333124 0.192406 -0.594160 10 1 0 -1.476509 0.229099 -1.659938 11 6 0 -1.253661 -1.047498 0.009359 12 6 0 -0.925310 1.345565 0.047573 13 1 0 -1.310531 -1.124422 1.078021 14 1 0 -1.561083 -1.926741 -0.525880 15 1 0 -0.963959 1.401429 1.118356 16 1 0 -0.982310 2.291439 -0.458519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620652 3.6639868 2.3303157 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7258128377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_opt_c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000064 0.000001 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.615185222 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010280 0.000000904 0.000022464 2 1 0.000020198 -0.000002458 -0.000016477 3 6 -0.011158394 0.001458166 0.000279793 4 6 -0.011140112 0.001592763 0.000281904 5 1 -0.000021114 0.000018809 0.000014216 6 1 -0.000031447 0.000011606 0.000012711 7 1 -0.000025505 -0.000012979 0.000013746 8 1 -0.000033337 -0.000003173 0.000012517 9 6 0.000010280 -0.000000904 -0.000022464 10 1 -0.000020198 0.000002458 0.000016477 11 6 0.011140112 -0.001592763 -0.000281904 12 6 0.011158394 -0.001458166 -0.000279793 13 1 0.000025505 0.000012979 -0.000013746 14 1 0.000033337 0.000003173 -0.000012517 15 1 0.000021114 -0.000018809 -0.000014216 16 1 0.000031447 -0.000011606 -0.000012711 ------------------------------------------------------------------- Cartesian Forces: Max 0.011158394 RMS 0.003249607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011308511 RMS 0.001704882 Search for a local minimum. Step number 6 out of a maximum of 98 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 3 4 5 6 DE= -2.43D-06 DEPred=-2.27D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 1.4270D+00 3.8739D-02 Trust test= 1.07D+00 RLast= 1.29D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00776 0.01317 0.02282 0.02283 0.03476 Eigenvalues --- 0.04144 0.04602 0.05964 0.05985 0.06041 Eigenvalues --- 0.06296 0.06611 0.07263 0.07268 0.07509 Eigenvalues --- 0.07989 0.07990 0.08035 0.08467 0.08952 Eigenvalues --- 0.11144 0.13312 0.15161 0.15449 0.16895 Eigenvalues --- 0.22054 0.36527 0.36616 0.36731 0.36731 Eigenvalues --- 0.36731 0.36950 0.36950 0.36950 0.36994 Eigenvalues --- 0.37249 0.43463 0.45006 0.47572 0.54527 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.14038116D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04818 -0.03594 -0.01833 0.00608 Iteration 1 RMS(Cart)= 0.00023887 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000113 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.42D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 -0.00001 0.00001 -0.00005 -0.00003 2.03332 R2 2.61022 0.00004 -0.00003 0.00009 0.00006 2.61029 R3 2.61022 0.00004 -0.00003 0.00009 0.00006 2.61029 R4 2.02755 -0.00002 -0.00003 -0.00003 -0.00005 2.02750 R5 2.03008 -0.00001 0.00001 -0.00002 -0.00001 2.03007 R6 4.15740 -0.01131 0.00000 0.00000 0.00000 4.15740 R7 2.02755 -0.00002 -0.00003 -0.00003 -0.00005 2.02750 R8 2.03008 -0.00001 0.00001 -0.00002 -0.00001 2.03007 R9 4.15740 -0.01131 0.00000 0.00000 0.00000 4.15740 R10 2.03336 -0.00001 0.00001 -0.00005 -0.00003 2.03332 R11 2.61022 0.00004 -0.00003 0.00009 0.00006 2.61029 R12 2.61022 0.00004 -0.00003 0.00009 0.00006 2.61029 R13 2.02755 -0.00002 -0.00003 -0.00003 -0.00005 2.02750 R14 2.03008 -0.00001 0.00001 -0.00002 -0.00001 2.03007 R15 2.02755 -0.00002 -0.00003 -0.00003 -0.00005 2.02750 R16 2.03008 -0.00001 0.00001 -0.00002 -0.00001 2.03007 A1 2.06128 0.00000 0.00000 -0.00006 -0.00006 2.06122 A2 2.06128 0.00000 0.00000 -0.00006 -0.00006 2.06122 A3 2.12872 0.00001 0.00003 0.00016 0.00019 2.12891 A4 2.09035 0.00000 0.00015 -0.00011 0.00004 2.09039 A5 2.09501 0.00001 -0.00004 0.00007 0.00003 2.09504 A6 1.73888 0.00000 -0.00005 0.00009 0.00004 1.73892 A7 2.00689 0.00001 0.00002 0.00014 0.00016 2.00706 A8 1.63941 -0.00002 -0.00016 -0.00017 -0.00034 1.63907 A9 1.73114 -0.00001 -0.00008 -0.00016 -0.00025 1.73089 A10 2.09035 0.00000 0.00015 -0.00011 0.00004 2.09039 A11 2.09501 0.00001 -0.00004 0.00007 0.00003 2.09504 A12 1.73888 0.00000 -0.00005 0.00009 0.00004 1.73892 A13 2.00689 0.00001 0.00002 0.00015 0.00016 2.00706 A14 1.63941 -0.00002 -0.00016 -0.00017 -0.00034 1.63907 A15 1.73113 -0.00001 -0.00008 -0.00016 -0.00024 1.73089 A16 2.06128 0.00000 0.00000 -0.00006 -0.00006 2.06122 A17 2.06128 0.00000 0.00000 -0.00006 -0.00006 2.06122 A18 2.12872 0.00001 0.00003 0.00016 0.00019 2.12891 A19 1.73888 0.00000 -0.00005 0.00009 0.00004 1.73892 A20 1.63941 -0.00002 -0.00016 -0.00017 -0.00034 1.63907 A21 1.73113 -0.00001 -0.00008 -0.00016 -0.00024 1.73089 A22 2.09035 0.00000 0.00015 -0.00011 0.00004 2.09039 A23 2.09501 0.00001 -0.00004 0.00007 0.00003 2.09504 A24 2.00689 0.00001 0.00002 0.00015 0.00016 2.00706 A25 1.73888 0.00000 -0.00005 0.00009 0.00004 1.73892 A26 1.63941 -0.00002 -0.00016 -0.00017 -0.00034 1.63907 A27 1.73114 -0.00001 -0.00008 -0.00016 -0.00025 1.73089 A28 2.09035 0.00000 0.00015 -0.00011 0.00004 2.09039 A29 2.09501 0.00001 -0.00004 0.00007 0.00003 2.09504 A30 2.00689 0.00001 0.00002 0.00014 0.00016 2.00706 D1 -2.92649 -0.00001 -0.00013 0.00020 0.00007 -2.92642 D2 -0.25218 0.00002 0.00020 0.00049 0.00068 -0.25149 D3 1.60779 0.00001 0.00005 0.00038 0.00043 1.60822 D4 0.48899 -0.00001 -0.00027 0.00006 -0.00020 0.48879 D5 -3.11987 0.00002 0.00006 0.00035 0.00041 -3.11946 D6 -1.25991 0.00001 -0.00008 0.00024 0.00016 -1.25975 D7 2.92649 0.00001 0.00013 -0.00020 -0.00007 2.92642 D8 0.25217 -0.00002 -0.00020 -0.00049 -0.00068 0.25149 D9 -1.60779 -0.00001 -0.00005 -0.00038 -0.00043 -1.60822 D10 -0.48899 0.00001 0.00027 -0.00006 0.00020 -0.48879 D11 3.11987 -0.00002 -0.00006 -0.00035 -0.00041 3.11946 D12 1.25991 -0.00001 0.00008 -0.00024 -0.00016 1.25975 D13 0.96007 -0.00001 0.00000 -0.00023 -0.00023 0.95984 D14 -1.15342 0.00000 -0.00011 -0.00009 -0.00020 -1.15361 D15 3.10335 -0.00001 -0.00008 -0.00018 -0.00026 3.10310 D16 -1.15342 0.00000 -0.00011 -0.00009 -0.00020 -1.15361 D17 3.01628 0.00001 -0.00022 0.00005 -0.00016 3.01612 D18 0.98987 0.00000 -0.00019 -0.00004 -0.00022 0.98965 D19 3.10335 -0.00001 -0.00008 -0.00018 -0.00026 3.10310 D20 0.98987 0.00000 -0.00019 -0.00003 -0.00022 0.98965 D21 -1.03654 0.00000 -0.00016 -0.00012 -0.00028 -1.03683 D22 -0.96007 0.00001 0.00000 0.00023 0.00023 -0.95984 D23 1.15342 0.00000 0.00011 0.00009 0.00020 1.15361 D24 -3.10335 0.00001 0.00008 0.00018 0.00026 -3.10310 D25 1.15342 0.00000 0.00011 0.00009 0.00020 1.15361 D26 -3.01628 -0.00001 0.00022 -0.00005 0.00016 -3.01612 D27 -0.98987 0.00000 0.00019 0.00003 0.00022 -0.98965 D28 -3.10335 0.00001 0.00008 0.00018 0.00026 -3.10310 D29 -0.98987 0.00000 0.00019 0.00004 0.00022 -0.98965 D30 1.03654 0.00000 0.00016 0.00012 0.00028 1.03683 D31 1.60779 0.00001 0.00005 0.00038 0.00043 1.60822 D32 -2.92649 -0.00001 -0.00013 0.00020 0.00007 -2.92642 D33 -0.25217 0.00002 0.00020 0.00049 0.00068 -0.25149 D34 -1.25991 0.00001 -0.00008 0.00024 0.00016 -1.25975 D35 0.48899 -0.00001 -0.00027 0.00006 -0.00020 0.48879 D36 -3.11987 0.00002 0.00006 0.00035 0.00041 -3.11946 D37 -1.60779 -0.00001 -0.00005 -0.00038 -0.00043 -1.60822 D38 2.92649 0.00001 0.00013 -0.00020 -0.00007 2.92642 D39 0.25218 -0.00002 -0.00020 -0.00049 -0.00068 0.25149 D40 1.25991 -0.00001 0.00008 -0.00024 -0.00016 1.25975 D41 -0.48899 0.00001 0.00027 -0.00006 0.00020 -0.48879 D42 3.11987 -0.00002 -0.00006 -0.00035 -0.00041 3.11946 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000646 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-1.007034D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3813 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3813 -DE/DX = 0.0 ! ! R4 R(3,5) 1.0729 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,11) 2.2 -DE/DX = -0.0113 ! ! R7 R(4,7) 1.0729 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(4,12) 2.2 -DE/DX = -0.0113 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3813 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3813 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0729 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0743 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0729 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1027 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1027 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9669 -DE/DX = 0.0 ! ! A4 A(1,3,5) 119.7684 -DE/DX = 0.0 ! ! A5 A(1,3,6) 120.0353 -DE/DX = 0.0 ! ! A6 A(1,3,11) 99.6303 -DE/DX = 0.0 ! ! A7 A(5,3,6) 114.9865 -DE/DX = 0.0 ! ! A8 A(5,3,11) 93.9312 -DE/DX = 0.0 ! ! A9 A(6,3,11) 99.1868 -DE/DX = 0.0 ! ! A10 A(1,4,7) 119.7685 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.0354 -DE/DX = 0.0 ! ! A12 A(1,4,12) 99.6303 -DE/DX = 0.0 ! ! A13 A(7,4,8) 114.9864 -DE/DX = 0.0 ! ! A14 A(7,4,12) 93.9312 -DE/DX = 0.0 ! ! A15 A(8,4,12) 99.1866 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1027 -DE/DX = 0.0 ! ! A17 A(10,9,12) 118.1027 -DE/DX = 0.0 ! ! A18 A(11,9,12) 121.9669 -DE/DX = 0.0 ! ! A19 A(3,11,9) 99.6303 -DE/DX = 0.0 ! ! A20 A(3,11,13) 93.9312 -DE/DX = 0.0 ! ! A21 A(3,11,14) 99.1866 -DE/DX = 0.0 ! ! A22 A(9,11,13) 119.7685 -DE/DX = 0.0 ! ! A23 A(9,11,14) 120.0354 -DE/DX = 0.0 ! ! A24 A(13,11,14) 114.9864 -DE/DX = 0.0 ! ! A25 A(4,12,9) 99.6303 -DE/DX = 0.0 ! ! A26 A(4,12,15) 93.9312 -DE/DX = 0.0 ! ! A27 A(4,12,16) 99.1868 -DE/DX = 0.0 ! ! A28 A(9,12,15) 119.7684 -DE/DX = 0.0 ! ! A29 A(9,12,16) 120.0353 -DE/DX = 0.0 ! ! A30 A(15,12,16) 114.9865 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) -167.6757 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) -14.4486 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 92.1198 -DE/DX = 0.0 ! ! D4 D(4,1,3,5) 28.0172 -DE/DX = 0.0 ! ! D5 D(4,1,3,6) -178.7557 -DE/DX = 0.0 ! ! D6 D(4,1,3,11) -72.1873 -DE/DX = 0.0 ! ! D7 D(2,1,4,7) 167.6756 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 14.4484 -DE/DX = 0.0 ! ! D9 D(2,1,4,12) -92.1198 -DE/DX = 0.0 ! ! D10 D(3,1,4,7) -28.0173 -DE/DX = 0.0 ! ! D11 D(3,1,4,8) 178.7555 -DE/DX = 0.0 ! ! D12 D(3,1,4,12) 72.1873 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) 55.0078 -DE/DX = 0.0 ! ! D14 D(1,3,11,13) -66.086 -DE/DX = 0.0 ! ! D15 D(1,3,11,14) 177.8091 -DE/DX = 0.0 ! ! D16 D(5,3,11,9) -66.086 -DE/DX = 0.0 ! ! D17 D(5,3,11,13) 172.8201 -DE/DX = 0.0 ! ! D18 D(5,3,11,14) 56.7153 -DE/DX = 0.0 ! ! D19 D(6,3,11,9) 177.8091 -DE/DX = 0.0 ! ! D20 D(6,3,11,13) 56.7153 -DE/DX = 0.0 ! ! D21 D(6,3,11,14) -59.3896 -DE/DX = 0.0 ! ! D22 D(1,4,12,9) -55.0078 -DE/DX = 0.0 ! ! D23 D(1,4,12,15) 66.086 -DE/DX = 0.0 ! ! D24 D(1,4,12,16) -177.8091 -DE/DX = 0.0 ! ! D25 D(7,4,12,9) 66.086 -DE/DX = 0.0 ! ! D26 D(7,4,12,15) -172.8201 -DE/DX = 0.0 ! ! D27 D(7,4,12,16) -56.7153 -DE/DX = 0.0 ! ! D28 D(8,4,12,9) -177.8091 -DE/DX = 0.0 ! ! D29 D(8,4,12,15) -56.7153 -DE/DX = 0.0 ! ! D30 D(8,4,12,16) 59.3896 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 92.1198 -DE/DX = 0.0 ! ! D32 D(10,9,11,13) -167.6756 -DE/DX = 0.0 ! ! D33 D(10,9,11,14) -14.4484 -DE/DX = 0.0 ! ! D34 D(12,9,11,3) -72.1873 -DE/DX = 0.0 ! ! D35 D(12,9,11,13) 28.0173 -DE/DX = 0.0 ! ! D36 D(12,9,11,14) -178.7555 -DE/DX = 0.0 ! ! D37 D(10,9,12,4) -92.1198 -DE/DX = 0.0 ! ! D38 D(10,9,12,15) 167.6757 -DE/DX = 0.0 ! ! D39 D(10,9,12,16) 14.4486 -DE/DX = 0.0 ! ! D40 D(11,9,12,4) 72.1873 -DE/DX = 0.0 ! ! D41 D(11,9,12,15) -28.0172 -DE/DX = 0.0 ! ! D42 D(11,9,12,16) 178.7557 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374578 -0.048142 0.708437 2 1 0 1.517962 -0.084835 1.774215 3 6 0 0.966763 -1.201301 0.066704 4 6 0 1.295115 1.191762 0.104918 5 1 0 1.005412 -1.257165 -1.004079 6 1 0 1.023763 -2.147175 0.572796 7 1 0 1.351984 1.268685 -0.963744 8 1 0 1.602536 2.071005 0.640157 9 6 0 -1.291671 0.336670 -0.479883 10 1 0 -1.435056 0.373363 -1.545661 11 6 0 -1.212208 -0.903234 0.123636 12 6 0 -0.883856 1.489829 0.161850 13 1 0 -1.269078 -0.980158 1.192298 14 1 0 -1.519630 -1.782477 -0.411603 15 1 0 -0.922506 1.545693 1.232633 16 1 0 -0.940857 2.435702 -0.344242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076006 0.000000 3 C 1.381271 2.113270 0.000000 4 C 1.381271 2.113271 2.415787 0.000000 5 H 2.128551 3.058755 1.072935 2.703895 0.000000 6 H 2.132465 2.437393 1.074270 3.382461 1.810798 7 H 2.128552 3.058756 2.703896 1.072935 2.549835 8 H 2.132465 2.437393 3.382461 1.074270 3.759891 9 C 2.944328 3.626660 2.786509 2.786510 2.844588 10 H 3.626660 4.466748 3.293633 3.293633 2.984597 11 C 2.786510 3.293633 2.200000 3.267419 2.512936 12 C 2.786509 3.293633 3.267419 2.200000 3.531954 13 H 2.844590 2.984598 2.512937 3.531956 3.173974 14 H 3.555115 4.109349 2.597824 4.127430 2.646284 15 H 2.844588 2.984597 3.531954 2.512936 4.071334 16 H 3.555116 4.109351 4.127431 2.597826 4.226182 6 7 8 9 10 6 H 0.000000 7 H 3.759892 0.000000 8 H 4.258233 1.810798 0.000000 9 C 3.555116 2.844590 3.555115 0.000000 10 H 4.109351 2.984598 4.109349 1.076006 0.000000 11 C 2.597826 3.531956 4.127430 1.381271 2.113271 12 C 4.127431 2.512937 2.597824 1.381271 2.113270 13 H 2.646287 4.071336 4.226183 2.128552 3.058756 14 H 2.751526 4.226183 5.069856 2.132465 2.437393 15 H 4.226182 3.173974 2.646284 2.128551 3.058755 16 H 5.069857 2.646287 2.751526 2.132465 2.437393 11 12 13 14 15 11 C 0.000000 12 C 2.415787 0.000000 13 H 1.072935 2.703896 0.000000 14 H 1.074270 3.382461 1.810798 0.000000 15 H 2.703895 1.072935 2.549835 3.759891 0.000000 16 H 3.382461 1.074270 3.759892 4.258233 1.810798 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333124 -0.192406 0.594160 2 1 0 1.476509 -0.229099 1.659938 3 6 0 0.925310 -1.345565 -0.047573 4 6 0 1.253661 1.047498 -0.009359 5 1 0 0.963959 -1.401429 -1.118356 6 1 0 0.982310 -2.291439 0.458519 7 1 0 1.310531 1.124422 -1.078021 8 1 0 1.561083 1.926741 0.525880 9 6 0 -1.333124 0.192406 -0.594160 10 1 0 -1.476509 0.229099 -1.659938 11 6 0 -1.253661 -1.047498 0.009359 12 6 0 -0.925310 1.345565 0.047573 13 1 0 -1.310531 -1.124422 1.078021 14 1 0 -1.561083 -1.926741 -0.525880 15 1 0 -0.963959 1.401429 1.118356 16 1 0 -0.982310 2.291439 -0.458519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620652 3.6639868 2.3303157 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17052 -11.16987 -11.16962 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08959 -1.03948 -0.94005 -0.87945 Alpha occ. eigenvalues -- -0.75809 -0.74722 -0.65312 -0.63691 -0.60333 Alpha occ. eigenvalues -- -0.57885 -0.52958 -0.51242 -0.50420 -0.49621 Alpha occ. eigenvalues -- -0.47975 -0.30273 -0.30061 Alpha virt. eigenvalues -- 0.15808 0.16893 0.28181 0.28804 0.31318 Alpha virt. eigenvalues -- 0.31967 0.32718 0.32982 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38743 0.38748 0.41748 0.53950 0.53999 Alpha virt. eigenvalues -- 0.58241 0.58631 0.87536 0.88079 0.88569 Alpha virt. eigenvalues -- 0.93206 0.98204 0.99652 1.06224 1.07160 Alpha virt. eigenvalues -- 1.07230 1.08358 1.11648 1.13233 1.18320 Alpha virt. eigenvalues -- 1.24309 1.30019 1.30324 1.31634 1.33877 Alpha virt. eigenvalues -- 1.34736 1.38110 1.40393 1.41085 1.43301 Alpha virt. eigenvalues -- 1.46196 1.51050 1.60774 1.64791 1.65621 Alpha virt. eigenvalues -- 1.75775 1.86357 1.97277 2.23376 2.26183 Alpha virt. eigenvalues -- 2.66232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272811 0.405890 0.441303 0.441303 -0.051667 -0.046108 2 H 0.405890 0.464216 -0.040899 -0.040899 0.002196 -0.002141 3 C 0.441303 -0.040899 5.304109 -0.106064 0.397102 0.389709 4 C 0.441303 -0.040899 -0.106064 5.304108 0.000582 0.003066 5 H -0.051667 0.002196 0.397102 0.000582 0.469756 -0.023636 6 H -0.046108 -0.002141 0.389709 0.003066 -0.023636 0.470971 7 H -0.051667 0.002196 0.000582 0.397102 0.001814 -0.000016 8 H -0.046108 -0.002141 0.003066 0.389709 -0.000016 -0.000058 9 C -0.038495 0.000026 -0.036308 -0.036308 -0.003742 0.000511 10 H 0.000026 0.000003 0.000132 0.000132 0.000266 -0.000007 11 C -0.036308 0.000132 0.096417 -0.016848 -0.011848 -0.006569 12 C -0.036308 0.000132 -0.016848 0.096417 0.000322 0.000123 13 H -0.003742 0.000266 -0.011848 0.000322 0.000523 -0.000245 14 H 0.000511 -0.000007 -0.006569 0.000123 -0.000245 -0.000047 15 H -0.003742 0.000266 0.000322 -0.011848 0.000002 -0.000005 16 H 0.000511 -0.000007 0.000123 -0.006569 -0.000005 0.000000 7 8 9 10 11 12 1 C -0.051667 -0.046108 -0.038495 0.000026 -0.036308 -0.036308 2 H 0.002196 -0.002141 0.000026 0.000003 0.000132 0.000132 3 C 0.000582 0.003066 -0.036308 0.000132 0.096417 -0.016848 4 C 0.397102 0.389709 -0.036308 0.000132 -0.016848 0.096417 5 H 0.001814 -0.000016 -0.003742 0.000266 -0.011848 0.000322 6 H -0.000016 -0.000058 0.000511 -0.000007 -0.006569 0.000123 7 H 0.469756 -0.023636 -0.003742 0.000266 0.000322 -0.011848 8 H -0.023636 0.470971 0.000511 -0.000007 0.000123 -0.006569 9 C -0.003742 0.000511 5.272811 0.405890 0.441303 0.441303 10 H 0.000266 -0.000007 0.405890 0.464216 -0.040899 -0.040899 11 C 0.000322 0.000123 0.441303 -0.040899 5.304108 -0.106064 12 C -0.011848 -0.006569 0.441303 -0.040899 -0.106064 5.304109 13 H 0.000002 -0.000005 -0.051667 0.002196 0.397102 0.000582 14 H -0.000005 0.000000 -0.046108 -0.002141 0.389709 0.003066 15 H 0.000523 -0.000245 -0.051667 0.002196 0.000582 0.397102 16 H -0.000245 -0.000047 -0.046108 -0.002141 0.003066 0.389709 13 14 15 16 1 C -0.003742 0.000511 -0.003742 0.000511 2 H 0.000266 -0.000007 0.000266 -0.000007 3 C -0.011848 -0.006569 0.000322 0.000123 4 C 0.000322 0.000123 -0.011848 -0.006569 5 H 0.000523 -0.000245 0.000002 -0.000005 6 H -0.000245 -0.000047 -0.000005 0.000000 7 H 0.000002 -0.000005 0.000523 -0.000245 8 H -0.000005 0.000000 -0.000245 -0.000047 9 C -0.051667 -0.046108 -0.051667 -0.046108 10 H 0.002196 -0.002141 0.002196 -0.002141 11 C 0.397102 0.389709 0.000582 0.003066 12 C 0.000582 0.003066 0.397102 0.389709 13 H 0.469756 -0.023636 0.001814 -0.000016 14 H -0.023636 0.470971 -0.000016 -0.000058 15 H 0.001814 -0.000016 0.469756 -0.023636 16 H -0.000016 -0.000058 -0.023636 0.470971 Mulliken charges: 1 1 C -0.248211 2 H 0.210773 3 C -0.414329 4 C -0.414329 5 H 0.218596 6 H 0.214452 7 H 0.218596 8 H 0.214452 9 C -0.248211 10 H 0.210773 11 C -0.414329 12 C -0.414329 13 H 0.218596 14 H 0.214452 15 H 0.218596 16 H 0.214452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037438 3 C 0.018719 4 C 0.018719 9 C -0.037438 11 C 0.018719 12 C 0.018719 Electronic spatial extent (au): = 594.6240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2666 YY= -35.7845 ZZ= -36.1538 XY= 1.1819 XZ= 0.2602 YZ= -0.0272 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5316 YY= 2.9505 ZZ= 2.5811 XY= 1.1819 XZ= 0.2602 YZ= -0.0272 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.7107 YYYY= -309.3405 ZZZZ= -97.3751 XXXY= 12.0558 XXXZ= -29.4924 YYYX= 5.8309 YYYZ= 0.8173 ZZZX= -26.7497 ZZZY= 1.9140 XXYY= -116.9211 XXZZ= -76.7955 YYZZ= -69.3198 XXYZ= 1.8290 YYXZ= -6.0188 ZZXY= 1.2946 N-N= 2.277258128377D+02 E-N=-9.937246726644D+02 KE= 2.311161120019D+02 Symmetry AG KE= 1.142072288897D+02 Symmetry AU KE= 1.169088831123D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RHF|3-21G|C6H10|MKN112|14-Oct-2015 |0||# opt=modredundant hf/3-21g geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,1.3745775608,-0.0481417225,0.708436581 7|H,1.5179622731,-0.0848352648,1.7742149729|C,0.9667628985,-1.20130107 8,0.0667036288|C,1.2951145788,1.1917621068,0.1049184552|H,1.0054123043 ,-1.2571646634,-1.0040791913|H,1.0237633509,-2.1471746399,0.5727961713 |H,1.3519844037,1.2686854787,-0.9637438417|H,1.6025364618,2.0710046634 ,0.6401565804|C,-1.2916711574,0.3366695673,-0.4798826047|H,-1.43505586 97,0.3733631095,-1.5456609959|C,-1.2122081753,-0.9032342621,0.12363552 18|C,-0.8838564951,1.4898289228,0.1618503481|H,-1.2690780002,-0.980157 634,1.1922978186|H,-1.5196300583,-1.7824768186,-0.4116026034|H,-0.9225 059008,1.5456925081,1.2326331683|H,-0.9408569474,2.4357024847,-0.34424 21943||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6151852|RMSD=4.127e -009|RMSF=3.250e-003|Dipole=0.,0.,0.|Quadrupole=-4.1126224,2.1936215,1 .919001,0.878682,0.1934866,-0.020245|PG=CI [X(C6H10)]||@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 14 11:15:08 2015.