Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6616. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-5-2 chair opt freeze 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/5=1,18=120,38=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; 1/5=1,18=20/3(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; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ 2-5-1 chair opt freeze 2 ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.44088 0.00003 -0.30515 H -1.8042 -0.0001 -1.31795 C -1.074 1.20711 0.25404 H -1.3607 2.12865 -0.21761 H -0.8945 1.2738 1.30962 C -1.06972 -1.20896 0.25311 H -0.89724 -1.27644 1.30996 H -1.35819 -2.12967 -0.21924 C 1.44092 0.00161 0.30534 H 1.80351 0.00179 1.31839 C 1.07244 1.20809 -0.25416 H 1.35699 2.13013 0.21783 H 0.89485 1.2743 -1.31015 C 1.07124 -1.20772 -0.25315 H 0.89889 -1.27515 -1.31002 H 1.36057 -2.12826 0.219 Add virtual bond connecting atoms C11 and C3 Dist= 4.17D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.16D+00. The following ModRedundant input section has been read: B 3 11 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.38 estimate D2E/DX2 ! ! R3 R(1,6) 1.3824 estimate D2E/DX2 ! ! R4 R(3,4) 1.0742 estimate D2E/DX2 ! ! R5 R(3,5) 1.0728 estimate D2E/DX2 ! ! R6 R(3,11) 2.2058 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.073 estimate D2E/DX2 ! ! R8 R(6,8) 1.0743 estimate D2E/DX2 ! ! R9 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.38 estimate D2E/DX2 ! ! R12 R(9,14) 1.3824 estimate D2E/DX2 ! ! R13 R(11,12) 1.0742 estimate D2E/DX2 ! ! R14 R(11,13) 1.0729 estimate D2E/DX2 ! ! R15 R(14,15) 1.073 estimate D2E/DX2 ! ! R16 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1176 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.0777 estimate D2E/DX2 ! ! A3 A(3,1,6) 122.003 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.1015 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8394 estimate D2E/DX2 ! ! A6 A(1,3,11) 99.54 estimate D2E/DX2 ! ! A7 A(4,3,5) 115.046 estimate D2E/DX2 ! ! A8 A(4,3,11) 99.1009 estimate D2E/DX2 ! ! A9 A(5,3,11) 93.6607 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.7311 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.9922 estimate D2E/DX2 ! ! A12 A(1,6,14) 99.663 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.9841 estimate D2E/DX2 ! ! A14 A(7,6,14) 94.0291 estimate D2E/DX2 ! ! A15 A(8,6,14) 99.2431 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1348 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.0756 estimate D2E/DX2 ! ! A18 A(11,9,14) 121.9785 estimate D2E/DX2 ! ! A19 A(3,11,9) 99.5569 estimate D2E/DX2 ! ! A20 A(3,11,12) 99.028 estimate D2E/DX2 ! ! A21 A(3,11,13) 93.7679 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.1023 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.8154 estimate D2E/DX2 ! ! A24 A(12,11,13) 115.0471 estimate D2E/DX2 ! ! A25 A(6,14,9) 99.6583 estimate D2E/DX2 ! ! A26 A(6,14,15) 94.0322 estimate D2E/DX2 ! ! A27 A(6,14,16) 99.2346 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.728 estimate D2E/DX2 ! ! A29 A(9,14,16) 120.0023 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.9814 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 14.2146 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 167.9375 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -92.2141 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 178.6277 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -27.6494 estimate D2E/DX2 ! ! D6 D(6,1,3,11) 72.199 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -167.4963 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -14.4692 estimate D2E/DX2 ! ! D9 D(2,1,6,14) 92.1735 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 28.0846 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -178.8882 estimate D2E/DX2 ! ! D12 D(3,1,6,14) -72.2456 estimate D2E/DX2 ! ! D13 D(1,3,11,9) -55.0592 estimate D2E/DX2 ! ! D14 D(1,3,11,12) -177.861 estimate D2E/DX2 ! ! D15 D(1,3,11,13) 66.0309 estimate D2E/DX2 ! ! D16 D(4,3,11,9) -177.8772 estimate D2E/DX2 ! ! D17 D(4,3,11,12) 59.3209 estimate D2E/DX2 ! ! D18 D(4,3,11,13) -56.7871 estimate D2E/DX2 ! ! D19 D(5,3,11,9) 66.0273 estimate D2E/DX2 ! ! D20 D(5,3,11,12) -56.7745 estimate D2E/DX2 ! ! D21 D(5,3,11,13) -172.8826 estimate D2E/DX2 ! ! D22 D(1,6,14,9) 54.9392 estimate D2E/DX2 ! ! D23 D(1,6,14,15) -66.1424 estimate D2E/DX2 ! ! D24 D(1,6,14,16) 177.7287 estimate D2E/DX2 ! ! D25 D(7,6,14,9) -66.1457 estimate D2E/DX2 ! ! D26 D(7,6,14,15) 172.7728 estimate D2E/DX2 ! ! D27 D(7,6,14,16) 56.6438 estimate D2E/DX2 ! ! D28 D(8,6,14,9) 177.722 estimate D2E/DX2 ! ! D29 D(8,6,14,15) 56.6404 estimate D2E/DX2 ! ! D30 D(8,6,14,16) -59.4885 estimate D2E/DX2 ! ! D31 D(10,9,11,3) -92.1559 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 14.1961 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 167.8649 estimate D2E/DX2 ! ! D34 D(14,9,11,3) 72.2172 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 178.5693 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -27.7619 estimate D2E/DX2 ! ! D37 D(10,9,14,6) 92.1296 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -167.5402 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -14.5032 estimate D2E/DX2 ! ! D40 D(11,9,14,6) -72.2524 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 28.0778 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -178.8852 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440876 0.000028 -0.305147 2 1 0 -1.804196 -0.000095 -1.317954 3 6 0 -1.074002 1.207108 0.254037 4 1 0 -1.360701 2.128647 -0.217612 5 1 0 -0.894501 1.273805 1.309617 6 6 0 -1.069718 -1.208964 0.253115 7 1 0 -0.897237 -1.276443 1.309964 8 1 0 -1.358188 -2.129668 -0.219236 9 6 0 1.440920 0.001607 0.305339 10 1 0 1.803514 0.001791 1.318392 11 6 0 1.072443 1.208094 -0.254162 12 1 0 1.356989 2.130126 0.217832 13 1 0 0.894845 1.274303 -1.310154 14 6 0 1.071237 -1.207716 -0.253151 15 1 0 0.898889 -1.275154 -1.310024 16 1 0 1.360570 -2.128260 0.218996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 C 1.379974 2.112269 0.000000 4 H 2.131926 2.437003 1.074189 0.000000 5 H 2.128026 3.058512 1.072808 1.811222 0.000000 6 C 1.382417 2.114020 2.416076 3.383179 2.703893 7 H 2.129203 3.059018 2.704488 3.760708 2.550249 8 H 2.133031 2.437455 3.382134 4.258316 3.759791 9 C 2.945750 3.628479 2.789390 3.556241 2.842755 10 H 3.627940 4.468322 3.296323 4.110363 2.982848 11 C 2.789049 3.296427 2.205786 2.601719 2.513681 12 H 3.555119 4.109693 2.600575 2.752354 2.644710 13 H 2.844189 2.984791 2.515466 2.647837 3.172532 14 C 2.787841 3.295492 3.269658 4.128789 3.530484 15 H 2.847870 2.988730 3.535564 4.229062 4.071358 16 H 3.557026 4.111818 4.129534 5.071213 4.224790 6 7 8 9 10 6 C 0.000000 7 H 1.072955 0.000000 8 H 1.074256 1.810780 0.000000 9 C 2.787744 2.847747 3.557038 0.000000 10 H 3.294876 2.987977 4.111421 1.075989 0.000000 11 C 3.269305 3.535400 4.129146 1.380010 2.112478 12 H 4.127914 4.228356 5.070410 2.131969 2.437299 13 H 3.531280 4.072208 4.225314 2.127856 3.058468 14 C 2.199999 2.514546 2.598702 1.382403 2.113974 15 H 2.514597 3.176540 2.648472 2.129158 3.059004 16 H 2.598571 2.648301 2.753851 2.133130 2.437620 11 12 13 14 15 11 C 0.000000 12 H 1.074191 0.000000 13 H 1.072867 1.811285 0.000000 14 C 2.415811 3.382996 2.703477 0.000000 15 H 2.703976 3.760337 2.549460 1.072954 0.000000 16 H 3.382035 4.258387 3.759340 1.074262 1.810757 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440876 -0.000028 0.305147 2 1 0 -1.804196 0.000095 1.317954 3 6 0 -1.074002 -1.207108 -0.254037 4 1 0 -1.360701 -2.128647 0.217612 5 1 0 -0.894501 -1.273805 -1.309617 6 6 0 -1.069718 1.208964 -0.253115 7 1 0 -0.897237 1.276443 -1.309964 8 1 0 -1.358188 2.129668 0.219236 9 6 0 1.440920 -0.001607 -0.305339 10 1 0 1.803514 -0.001791 -1.318392 11 6 0 1.072443 -1.208094 0.254162 12 1 0 1.356989 -2.130126 -0.217832 13 1 0 0.894845 -1.274303 1.310154 14 6 0 1.071237 1.207716 0.253151 15 1 0 0.898889 1.275154 1.310024 16 1 0 1.360570 2.128260 -0.218996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5615629 3.6580820 2.3278399 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6585917137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615065421 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17059 -11.16980 -11.16974 -11.16923 -11.15295 Alpha occ. eigenvalues -- -11.15292 -1.08943 -1.03957 -0.93986 -0.87955 Alpha occ. eigenvalues -- -0.75803 -0.74720 -0.65312 -0.63700 -0.60330 Alpha occ. eigenvalues -- -0.57895 -0.52962 -0.51258 -0.50418 -0.49610 Alpha occ. eigenvalues -- -0.47966 -0.30306 -0.30005 Alpha virt. eigenvalues -- 0.15738 0.16930 0.28182 0.28802 0.31322 Alpha virt. eigenvalues -- 0.31942 0.32719 0.32981 0.37697 0.38178 Alpha virt. eigenvalues -- 0.38747 0.38749 0.41745 0.53963 0.53998 Alpha virt. eigenvalues -- 0.58251 0.58648 0.87515 0.88085 0.88571 Alpha virt. eigenvalues -- 0.93201 0.98219 0.99681 1.06191 1.07151 Alpha virt. eigenvalues -- 1.07222 1.08331 1.11605 1.13258 1.18278 Alpha virt. eigenvalues -- 1.24262 1.30027 1.30341 1.31632 1.33891 Alpha virt. eigenvalues -- 1.34746 1.38107 1.40388 1.41075 1.43297 Alpha virt. eigenvalues -- 1.46202 1.51089 1.60772 1.64750 1.65672 Alpha virt. eigenvalues -- 1.75779 1.86239 1.97210 2.23275 2.26160 Alpha virt. eigenvalues -- 2.66062 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272314 0.405863 0.443240 -0.046178 -0.051708 0.439366 2 H 0.405863 0.464126 -0.040945 -0.002133 0.002196 -0.040810 3 C 0.443240 -0.040945 5.303372 0.389838 0.397268 -0.105879 4 H -0.046178 -0.002133 0.389838 0.470688 -0.023590 0.003052 5 H -0.051708 0.002196 0.397268 -0.023590 0.469365 0.000581 6 C 0.439366 -0.040810 -0.105879 0.003052 0.000581 5.303162 7 H -0.051654 0.002191 0.000599 -0.000016 0.001810 0.396964 8 H -0.046095 -0.002138 0.003065 -0.000058 -0.000016 0.389649 9 C -0.038244 0.000026 -0.035860 0.000502 -0.003746 -0.036216 10 H 0.000025 0.000003 0.000122 -0.000007 0.000266 0.000139 11 C -0.035864 0.000118 0.093619 -0.006368 -0.011691 -0.016832 12 H 0.000503 -0.000007 -0.006409 -0.000048 -0.000246 0.000122 13 H -0.003738 0.000265 -0.011623 -0.000243 0.000518 0.000319 14 C -0.036172 0.000144 -0.016800 0.000121 0.000321 0.099152 15 H -0.003676 0.000261 0.000320 -0.000005 0.000002 -0.011821 16 H 0.000509 -0.000007 0.000123 0.000000 -0.000005 -0.006663 7 8 9 10 11 12 1 C -0.051654 -0.046095 -0.038244 0.000025 -0.035864 0.000503 2 H 0.002191 -0.002138 0.000026 0.000003 0.000118 -0.000007 3 C 0.000599 0.003065 -0.035860 0.000122 0.093619 -0.006409 4 H -0.000016 -0.000058 0.000502 -0.000007 -0.006368 -0.000048 5 H 0.001810 -0.000016 -0.003746 0.000266 -0.011691 -0.000246 6 C 0.396964 0.389649 -0.036216 0.000139 -0.016832 0.000122 7 H 0.469894 -0.023637 -0.003679 0.000262 0.000320 -0.000005 8 H -0.023637 0.471159 0.000510 -0.000007 0.000124 0.000000 9 C -0.003679 0.000510 5.272482 0.405863 0.443266 -0.046177 10 H 0.000262 -0.000007 0.405863 0.464134 -0.040911 -0.002135 11 C 0.000320 0.000124 0.443266 -0.040911 5.303466 0.389820 12 H -0.000005 0.000000 -0.046177 -0.002135 0.389820 0.470737 13 H 0.000002 -0.000005 -0.051739 0.002196 0.397264 -0.023589 14 C -0.011818 -0.006646 0.439359 -0.040828 -0.105999 0.003057 15 H 0.000519 -0.000239 -0.051656 0.002192 0.000602 -0.000016 16 H -0.000240 -0.000042 -0.046071 -0.002136 0.003067 -0.000058 13 14 15 16 1 C -0.003738 -0.036172 -0.003676 0.000509 2 H 0.000265 0.000144 0.000261 -0.000007 3 C -0.011623 -0.016800 0.000320 0.000123 4 H -0.000243 0.000121 -0.000005 0.000000 5 H 0.000518 0.000321 0.000002 -0.000005 6 C 0.000319 0.099152 -0.011821 -0.006663 7 H 0.000002 -0.011818 0.000519 -0.000240 8 H -0.000005 -0.006646 -0.000239 -0.000042 9 C -0.051739 0.439359 -0.051656 -0.046071 10 H 0.002196 -0.040828 0.002192 -0.002136 11 C 0.397264 -0.105999 0.000602 0.003067 12 H -0.023589 0.003057 -0.000016 -0.000058 13 H 0.469407 0.000568 0.001814 -0.000016 14 C 0.000568 5.303100 0.396946 0.389640 15 H 0.001814 0.396946 0.469901 -0.023636 16 H -0.000016 0.389640 -0.023636 0.471142 Mulliken charges: 1 1 C -0.248490 2 H 0.210848 3 C -0.414052 4 H 0.214445 5 H 0.218675 6 C -0.414285 7 H 0.218490 8 H 0.214377 9 C -0.248618 10 H 0.210821 11 C -0.414000 12 H 0.214451 13 H 0.218599 14 C -0.414144 15 H 0.218491 16 H 0.214392 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037642 3 C 0.019068 6 C 0.018582 9 C -0.037797 11 C 0.019050 14 C 0.018739 Electronic spatial extent (au): = 595.0688 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0018 Z= 0.0002 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9685 YY= -35.6218 ZZ= -36.6052 XY= 0.0068 XZ= -1.9050 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2367 YY= 3.1100 ZZ= 2.1266 XY= 0.0068 XZ= -1.9050 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0114 YYY= -0.0622 ZZZ= 0.0009 XYY= -0.0031 XXY= 0.0544 XXZ= 0.0089 XZZ= 0.0052 YZZ= -0.0013 YYZ= -0.0023 XYZ= 0.0131 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -442.5461 YYYY= -307.7373 ZZZZ= -87.0972 XXXY= 0.0532 XXXZ= -13.5827 YYYX= 0.0239 YYYZ= 0.0133 ZZZX= -2.5966 ZZZY= 0.0004 XXYY= -116.4939 XXZZ= -78.8415 YYZZ= -68.7584 XXYZ= -0.0028 YYXZ= -4.1321 ZZXY= -0.0038 N-N= 2.276585917137D+02 E-N=-9.935889732509D+02 KE= 2.311145952133D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042793 -0.000047419 -0.000006941 2 1 0.000005045 -0.000004465 0.000005656 3 6 0.010368998 -0.000002468 -0.002433483 4 1 0.000015845 0.000007312 -0.000019660 5 1 -0.000063968 -0.000001204 0.000023719 6 6 0.011955458 0.000019108 -0.002823391 7 1 0.000009790 0.000011131 -0.000007029 8 1 0.000010399 -0.000006721 0.000002124 9 6 -0.000047562 -0.000034256 0.000002415 10 1 -0.000003623 0.000013700 0.000000641 11 6 -0.010241257 0.000039163 0.002410790 12 1 0.000036143 0.000004941 -0.000005795 13 1 -0.000047746 0.000022668 0.000031902 14 6 -0.011940795 -0.000034216 0.002815898 15 1 -0.000006479 0.000009954 0.000000862 16 1 -0.000007456 0.000002772 0.000002294 ------------------------------------------------------------------- Cartesian Forces: Max 0.011955458 RMS 0.003308989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012183201 RMS 0.001728360 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071919 RMS(Int)= 0.00014020 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440245 0.000059 -0.305235 2 1 0 -1.803611 -0.000016 -1.318026 3 6 0 -1.072805 1.207071 0.253749 4 1 0 -1.359224 2.128651 -0.217989 5 1 0 -0.893256 1.273786 1.309319 6 6 0 -1.069606 -1.209003 0.253194 7 1 0 -0.897078 -1.276463 1.310037 8 1 0 -1.358396 -2.129665 -0.219043 9 6 0 1.440289 0.001638 0.305427 10 1 0 1.802929 0.001870 1.318464 11 6 0 1.071246 1.208056 -0.253874 12 1 0 1.355512 2.130128 0.218209 13 1 0 0.893600 1.274283 -1.309857 14 6 0 1.071124 -1.207755 -0.253231 15 1 0 0.898729 -1.275174 -1.310097 16 1 0 1.360779 -2.128257 0.218803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 C 1.379983 2.112252 0.000000 4 H 2.131919 2.436962 1.074189 0.000000 5 H 2.127995 3.058473 1.072808 1.811240 0.000000 6 C 1.382407 2.114036 2.416076 3.383168 2.703838 7 H 2.129235 3.059058 2.704545 3.760750 2.550251 8 H 2.133039 2.437496 3.382144 4.258316 3.759750 9 C 2.944553 3.627463 2.787719 3.554634 2.841055 10 H 3.626925 4.467462 3.294840 4.108904 2.981152 11 C 2.787379 3.294944 2.203323 2.599224 2.511406 12 H 3.553512 4.108234 2.598081 2.749557 2.642121 13 H 2.842489 2.983094 2.513191 2.645248 3.170636 14 C 2.787202 3.294924 3.268768 4.127885 3.529645 15 H 2.847239 2.988099 3.534699 4.228129 4.070595 16 H 3.556695 4.111522 4.128917 5.070548 4.224191 6 7 8 9 10 6 C 0.000000 7 H 1.072955 0.000000 8 H 1.074256 1.810761 0.000000 9 C 2.787105 2.847115 3.556707 0.000000 10 H 3.294309 2.987347 4.111125 1.075989 0.000000 11 C 3.268415 3.534536 4.128529 1.380019 2.112461 12 H 4.127011 4.227424 5.069746 2.131962 2.437258 13 H 3.530441 4.071446 4.224716 2.127824 3.058428 14 C 2.199816 2.514427 2.598779 1.382394 2.113991 15 H 2.514478 3.176480 2.648616 2.129191 3.059044 16 H 2.598649 2.648445 2.754201 2.133138 2.437661 11 12 13 14 15 11 C 0.000000 12 H 1.074191 0.000000 13 H 1.072867 1.811303 0.000000 14 C 2.415811 3.382986 2.703421 0.000000 15 H 2.704034 3.760379 2.549462 1.072954 0.000000 16 H 3.382046 4.258388 3.759299 1.074262 1.810738 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440245 -0.000065 0.305235 2 1 0 -1.803611 0.000011 1.318026 3 6 0 -1.072808 -1.207078 -0.253749 4 1 0 -1.359230 -2.128657 0.217989 5 1 0 -0.893260 -1.273793 -1.309319 6 6 0 -1.069602 1.208996 -0.253194 7 1 0 -0.897074 1.276455 -1.310037 8 1 0 -1.358390 2.129659 0.219043 9 6 0 1.440289 -0.001652 -0.305427 10 1 0 1.802929 -0.001885 -1.318464 11 6 0 1.071242 -1.208069 0.253874 12 1 0 1.355506 -2.130142 -0.218209 13 1 0 0.893596 -1.274296 1.309857 14 6 0 1.071127 1.207742 0.253231 15 1 0 0.898733 1.275161 1.310097 16 1 0 1.360785 2.128243 -0.218803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616255 3.6615066 2.3292086 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6979145610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-5-2 chair opt freeze 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615118667 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175045 -0.000324034 -0.000000844 2 1 0.000007922 -0.000012477 0.000004002 3 6 0.010556084 0.000124927 -0.002371417 4 1 -0.000026227 0.000008478 -0.000000222 5 1 -0.000146975 0.000010691 0.000042180 6 6 0.011756479 0.000158760 -0.002864746 7 1 0.000024455 0.000015324 -0.000013080 8 1 0.000026416 -0.000006682 -0.000010331 9 6 0.000084991 -0.000310630 -0.000003580 10 1 -0.000006441 0.000005655 0.000002276 11 6 -0.010428461 0.000166414 0.002348395 12 1 0.000078454 0.000006178 -0.000025244 13 1 0.000034979 0.000034704 0.000013651 14 6 -0.011742010 0.000105770 0.002857306 15 1 -0.000021127 0.000014130 0.000006911 16 1 -0.000023495 0.000002792 0.000014742 ------------------------------------------------------------------- Cartesian Forces: Max 0.011756479 RMS 0.003304477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012022082 RMS 0.001710438 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071889 RMS(Int)= 0.00014019 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440246 -0.000003 -0.305235 2 1 0 -1.803612 -0.000174 -1.318026 3 6 0 -1.073889 1.207147 0.254117 4 1 0 -1.360910 2.128643 -0.217419 5 1 0 -0.894342 1.273825 1.309690 6 6 0 -1.068521 -1.208924 0.252826 7 1 0 -0.895992 -1.276422 1.309666 8 1 0 -1.356712 -2.129670 -0.219613 9 6 0 1.440290 0.001576 0.305427 10 1 0 1.802930 0.001711 1.318464 11 6 0 1.072330 1.208133 -0.254242 12 1 0 1.357198 2.130123 0.217639 13 1 0 0.894686 1.274322 -1.310227 14 6 0 1.070040 -1.207677 -0.252863 15 1 0 0.897644 -1.275135 -1.309726 16 1 0 1.359094 -2.128264 0.219372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 C 1.379965 2.112286 0.000000 4 H 2.131933 2.437044 1.074189 0.000000 5 H 2.128058 3.058551 1.072808 1.811204 0.000000 6 C 1.382426 2.114003 2.416077 3.383190 2.703949 7 H 2.129170 3.058978 2.704431 3.760666 2.550248 8 H 2.133024 2.437413 3.382123 4.258316 3.759831 9 C 2.944555 3.627465 2.788751 3.555911 2.842125 10 H 3.626926 4.467463 3.295755 4.110068 2.982218 11 C 2.788410 3.295858 2.205603 2.601797 2.513562 12 H 3.554789 4.109398 2.600654 2.752706 2.644854 13 H 2.843558 2.984161 2.515347 2.647981 3.172473 14 C 2.786172 3.294011 3.268766 4.128172 3.529620 15 H 2.846172 2.987035 3.534724 4.228464 4.070596 16 H 3.555421 4.110361 4.128629 5.070549 4.223858 6 7 8 9 10 6 C 0.000000 7 H 1.072955 0.000000 8 H 1.074256 1.810798 0.000000 9 C 2.786075 2.846048 3.555432 0.000000 10 H 3.293395 2.986282 4.109964 1.075989 0.000000 11 C 3.268413 3.534559 4.128240 1.380001 2.112494 12 H 4.127297 4.227758 5.069747 2.131976 2.437340 13 H 3.530415 4.071445 4.224381 2.127888 3.058507 14 C 2.197536 2.512271 2.596209 1.382413 2.113958 15 H 2.512322 3.174642 2.645883 2.129125 3.058965 16 H 2.596078 2.645711 2.751056 2.133123 2.437578 11 12 13 14 15 11 C 0.000000 12 H 1.074191 0.000000 13 H 1.072867 1.811267 0.000000 14 C 2.415811 3.383007 2.703533 0.000000 15 H 2.703920 3.760294 2.549459 1.072954 0.000000 16 H 3.382024 4.258387 3.759381 1.074262 1.810775 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440246 0.000020 0.305235 2 1 0 -1.803612 0.000193 1.318026 3 6 0 -1.073895 -1.207132 -0.254117 4 1 0 -1.360920 -2.128626 0.217419 5 1 0 -0.894348 -1.273811 -1.309690 6 6 0 -1.068516 1.208939 -0.252826 7 1 0 -0.895986 1.276436 -1.309666 8 1 0 -1.356702 2.129687 0.219613 9 6 0 1.440290 -0.001572 -0.305427 10 1 0 1.802930 -0.001710 -1.318464 11 6 0 1.072324 -1.208128 0.254242 12 1 0 1.357188 -2.130119 -0.217639 13 1 0 0.894680 -1.274316 1.310227 14 6 0 1.070045 1.207682 0.252863 15 1 0 0.897650 1.275141 1.309726 16 1 0 1.359104 2.128268 -0.219372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616305 3.6615003 2.3292077 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6979409200 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-5-2 chair opt freeze 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615126149 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174699 0.000230140 -0.000001130 2 1 0.000007600 0.000003592 0.000004100 3 6 0.010169794 -0.000142816 -0.002474925 4 1 0.000031716 0.000007357 -0.000031970 5 1 -0.000049386 -0.000005122 0.000017568 6 6 0.012147162 -0.000109027 -0.002761820 7 1 -0.000073239 -0.000000968 0.000011321 8 1 -0.000032675 -0.000007971 0.000021888 9 6 0.000084079 0.000243487 -0.000003459 10 1 -0.000006250 0.000021772 0.000002222 11 6 -0.010041789 -0.000100994 0.002452398 12 1 0.000020213 0.000004967 0.000006493 13 1 -0.000062336 0.000018691 0.000038014 14 6 -0.012132379 -0.000162626 0.002754274 15 1 0.000076533 -0.000002049 -0.000017493 16 1 0.000035656 0.000001567 -0.000017482 ------------------------------------------------------------------- Cartesian Forces: Max 0.012147162 RMS 0.003312253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012107940 RMS 0.001711476 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04982 0.00790 0.01522 0.01789 0.02378 Eigenvalues --- 0.02415 0.03567 0.04675 0.06017 0.06104 Eigenvalues --- 0.06203 0.06347 0.06734 0.07173 0.07296 Eigenvalues --- 0.07922 0.07990 0.08000 0.08301 0.08362 Eigenvalues --- 0.08958 0.09372 0.11166 0.13932 0.15178 Eigenvalues --- 0.15479 0.16910 0.22055 0.36482 0.36483 Eigenvalues --- 0.36697 0.36698 0.36705 0.36706 0.36859 Eigenvalues --- 0.36860 0.36870 0.36878 0.44562 0.48118 Eigenvalues --- 0.48893 0.48953 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A19 A12 1 0.62553 -0.60663 0.11288 0.11279 -0.11131 A25 R3 R12 R11 R2 1 -0.11112 -0.09014 -0.09012 0.08934 0.08931 RFO step: Lambda0=3.249644932D-05 Lambda=-7.09046772D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.667 Iteration 1 RMS(Cart)= 0.03234880 RMS(Int)= 0.00202169 Iteration 2 RMS(Cart)= 0.00276357 RMS(Int)= 0.00018671 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00018671 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 0.00012 0.00012 2.03347 R2 2.60777 0.00004 0.00000 0.00349 0.00349 2.61127 R3 2.61239 -0.00001 0.00000 0.00177 0.00177 2.61416 R4 2.02992 0.00001 0.00000 0.00059 0.00059 2.03051 R5 2.02731 0.00001 0.00000 0.00018 0.00018 2.02750 R6 4.16833 -0.01069 0.00000 -0.21942 -0.21942 3.94891 R7 2.02759 -0.00001 0.00000 0.00015 0.00015 2.02774 R8 2.03005 0.00000 0.00000 0.00058 0.00058 2.03063 R9 4.15740 -0.01218 0.00000 -0.19443 -0.19443 3.96297 R10 2.03332 0.00000 0.00000 0.00014 0.00014 2.03346 R11 2.60784 0.00001 0.00000 0.00346 0.00346 2.61130 R12 2.61236 0.00002 0.00000 0.00181 0.00181 2.61417 R13 2.02993 0.00001 0.00000 0.00059 0.00059 2.03052 R14 2.02742 -0.00002 0.00000 0.00012 0.00012 2.02755 R15 2.02759 0.00000 0.00000 0.00016 0.00016 2.02775 R16 2.03006 0.00000 0.00000 0.00057 0.00057 2.03063 A1 2.06154 0.00003 0.00000 0.00285 0.00278 2.06432 A2 2.06085 -0.00001 0.00000 0.00286 0.00279 2.06364 A3 2.12935 -0.00002 0.00000 -0.01480 -0.01536 2.11400 A4 2.09617 0.00002 0.00000 -0.00779 -0.00807 2.08809 A5 2.09159 0.00000 0.00000 -0.00615 -0.00681 2.08478 A6 1.73730 -0.00013 0.00000 0.02133 0.02154 1.75884 A7 2.00793 -0.00001 0.00000 -0.00657 -0.00689 2.00104 A8 1.72964 0.00006 0.00000 0.00732 0.00727 1.73691 A9 1.63469 0.00006 0.00000 0.01767 0.01769 1.65238 A10 2.08970 -0.00003 0.00000 -0.00566 -0.00615 2.08355 A11 2.09426 0.00000 0.00000 -0.00683 -0.00704 2.08722 A12 1.73945 0.00015 0.00000 0.01659 0.01680 1.75624 A13 2.00685 0.00001 0.00000 -0.00603 -0.00630 2.00055 A14 1.64112 -0.00002 0.00000 0.01547 0.01548 1.65660 A15 1.73212 -0.00010 0.00000 0.00877 0.00870 1.74082 A16 2.06184 -0.00002 0.00000 0.00269 0.00262 2.06447 A17 2.06081 -0.00002 0.00000 0.00287 0.00280 2.06361 A18 2.12893 0.00004 0.00000 -0.01462 -0.01518 2.11375 A19 1.73760 -0.00018 0.00000 0.02114 0.02135 1.75895 A20 1.72836 0.00014 0.00000 0.00778 0.00773 1.73610 A21 1.63656 -0.00002 0.00000 0.01690 0.01692 1.65348 A22 2.09618 0.00001 0.00000 -0.00779 -0.00807 2.08811 A23 2.09117 0.00004 0.00000 -0.00594 -0.00657 2.08461 A24 2.00795 -0.00002 0.00000 -0.00662 -0.00693 2.00102 A25 1.73936 0.00016 0.00000 0.01665 0.01686 1.75622 A26 1.64117 -0.00002 0.00000 0.01546 0.01548 1.65665 A27 1.73197 -0.00010 0.00000 0.00879 0.00873 1.74070 A28 2.08965 -0.00002 0.00000 -0.00565 -0.00614 2.08351 A29 2.09444 -0.00001 0.00000 -0.00688 -0.00709 2.08735 A30 2.00680 0.00002 0.00000 -0.00602 -0.00629 2.00051 D1 0.24809 -0.00004 0.00000 0.02815 0.02806 0.27615 D2 2.93106 -0.00003 0.00000 -0.02424 -0.02416 2.90690 D3 -1.60944 -0.00003 0.00000 0.00807 0.00808 -1.60136 D4 3.11764 -0.00005 0.00000 -0.00977 -0.00977 3.10787 D5 -0.48257 -0.00003 0.00000 -0.06215 -0.06199 -0.54456 D6 1.26011 -0.00004 0.00000 -0.02985 -0.02975 1.23036 D7 -2.92336 0.00000 0.00000 0.02174 0.02170 -2.90167 D8 -0.25253 -0.00004 0.00000 -0.02418 -0.02411 -0.27664 D9 1.60873 -0.00007 0.00000 -0.00515 -0.00516 1.60357 D10 0.49017 0.00000 0.00000 0.05964 0.05951 0.54968 D11 -3.12219 -0.00004 0.00000 0.01372 0.01370 -3.10849 D12 -1.26092 -0.00007 0.00000 0.03274 0.03265 -1.22828 D13 -0.96096 0.00000 0.00000 -0.00378 -0.00369 -0.96465 D14 -3.10426 0.00000 0.00000 -0.00420 -0.00418 -3.10844 D15 1.15246 0.00001 0.00000 -0.00214 -0.00201 1.15045 D16 -3.10454 0.00000 0.00000 -0.00414 -0.00412 -3.10867 D17 1.03535 0.00001 0.00000 -0.00455 -0.00462 1.03073 D18 -0.99112 0.00001 0.00000 -0.00250 -0.00244 -0.99357 D19 1.15239 -0.00001 0.00000 -0.00223 -0.00208 1.15031 D20 -0.99090 -0.00001 0.00000 -0.00264 -0.00258 -0.99348 D21 -3.01737 -0.00001 0.00000 -0.00058 -0.00040 -3.01777 D22 0.95887 -0.00001 0.00000 0.00293 0.00278 0.96165 D23 -1.15440 -0.00001 0.00000 0.00194 0.00181 -1.15259 D24 3.10195 -0.00001 0.00000 0.00339 0.00333 3.10528 D25 -1.15446 -0.00001 0.00000 0.00196 0.00183 -1.15263 D26 3.01545 -0.00001 0.00000 0.00097 0.00087 3.01632 D27 0.98862 0.00000 0.00000 0.00242 0.00239 0.99101 D28 3.10183 0.00000 0.00000 0.00342 0.00336 3.10520 D29 0.98856 0.00000 0.00000 0.00243 0.00240 0.99096 D30 -1.03827 0.00000 0.00000 0.00388 0.00392 -1.03435 D31 -1.60842 -0.00008 0.00000 0.00775 0.00776 -1.60067 D32 0.24777 -0.00003 0.00000 0.02826 0.02817 0.27594 D33 2.92980 0.00003 0.00000 -0.02358 -0.02351 2.90629 D34 1.26043 -0.00008 0.00000 -0.02996 -0.02986 1.23057 D35 3.11662 -0.00003 0.00000 -0.00945 -0.00945 3.10718 D36 -0.48454 0.00004 0.00000 -0.06128 -0.06112 -0.54566 D37 1.60797 -0.00006 0.00000 -0.00498 -0.00500 1.60297 D38 -2.92413 0.00001 0.00000 0.02195 0.02190 -2.90223 D39 -0.25313 -0.00004 0.00000 -0.02406 -0.02400 -0.27713 D40 -1.26104 -0.00006 0.00000 0.03272 0.03262 -1.22842 D41 0.49005 0.00000 0.00000 0.05965 0.05952 0.54957 D42 -3.12214 -0.00004 0.00000 0.01364 0.01362 -3.10851 Item Value Threshold Converged? Maximum Force 0.012183 0.000450 NO RMS Force 0.001728 0.000300 NO Maximum Displacement 0.107637 0.001800 NO RMS Displacement 0.034394 0.001200 NO Predicted change in Energy=-3.530627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413717 0.000083 -0.310136 2 1 0 -1.782032 0.000273 -1.321207 3 6 0 -1.017043 1.202959 0.242289 4 1 0 -1.311482 2.124874 -0.224538 5 1 0 -0.854571 1.269251 1.300746 6 6 0 -1.019388 -1.205189 0.242576 7 1 0 -0.861958 -1.272090 1.301886 8 1 0 -1.316905 -2.125876 -0.224866 9 6 0 1.413749 0.001682 0.310239 10 1 0 1.781518 0.002251 1.321502 11 6 0 1.015639 1.204002 -0.242414 12 1 0 1.308314 2.126350 0.224679 13 1 0 0.854256 1.270026 -1.301082 14 6 0 1.020827 -1.203998 -0.242603 15 1 0 0.863526 -1.270936 -1.301935 16 1 0 1.319254 -2.124453 0.224715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076067 0.000000 3 C 1.381823 2.115699 0.000000 4 H 2.128970 2.436807 1.074500 0.000000 5 H 2.125646 3.056980 1.072904 1.807581 0.000000 6 C 1.383354 2.116644 2.408149 3.375328 2.696246 7 H 2.126377 3.057133 2.696788 3.751188 2.541352 8 H 2.129870 2.436969 3.374803 4.250753 3.750751 9 C 2.894725 3.588124 2.712274 3.495828 2.780847 10 H 3.587726 4.436531 3.230843 4.057391 2.924840 11 C 2.712154 3.231056 2.089673 2.502763 2.425549 12 H 3.495210 4.057118 2.502048 2.658032 2.563321 13 H 2.781803 2.926208 2.426572 2.565177 3.112812 14 C 2.716869 3.235687 3.190842 4.064650 3.466411 15 H 2.790160 2.935186 3.470061 4.174083 4.022232 16 H 3.502692 4.064765 4.065743 5.017906 4.171401 6 7 8 9 10 6 C 0.000000 7 H 1.073032 0.000000 8 H 1.074561 1.807456 0.000000 9 C 2.716850 2.790108 3.502757 0.000000 10 H 3.235286 2.934672 4.064530 1.076061 0.000000 11 C 3.190730 3.470053 4.065606 1.381843 2.115800 12 H 4.064194 4.173709 5.017498 2.129002 2.436952 13 H 3.467003 4.022833 4.171849 2.125578 3.056961 14 C 2.097112 2.436177 2.512998 1.383361 2.116628 15 H 2.436227 3.123648 2.577843 2.126360 3.057145 16 H 2.512890 2.577694 2.674221 2.129952 2.437109 11 12 13 14 15 11 C 0.000000 12 H 1.074504 0.000000 13 H 1.072931 1.807596 0.000000 14 C 2.408006 3.375236 2.696093 0.000000 15 H 2.696487 3.750991 2.540978 1.073037 0.000000 16 H 3.374760 4.250817 3.750569 1.074562 1.807440 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418086 -0.000534 0.289530 2 1 0 -1.801069 -0.000827 1.295137 3 6 0 -1.013093 -1.203300 -0.257066 4 1 0 -1.314042 -2.125296 0.205429 5 1 0 -0.835223 -1.269544 -1.313048 6 6 0 -1.016084 1.204847 -0.257388 7 1 0 -0.843279 1.271795 -1.314295 8 1 0 -1.320617 2.125452 0.205677 9 6 0 1.418106 -0.001366 -0.289650 10 1 0 1.800547 -0.001832 -1.295456 11 6 0 1.012324 -1.203796 0.257153 12 1 0 1.312012 -2.126062 -0.205632 13 1 0 0.835576 -1.269867 1.313362 14 6 0 1.016858 1.204205 0.257418 15 1 0 0.844146 1.271097 1.314350 16 1 0 1.321803 2.124743 -0.205510 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5949390 3.8951388 2.4254057 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5274036840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-5-2 chair opt freeze 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000001 0.006533 -0.000139 Ang= -0.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.618466587 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002979476 -0.001553527 -0.000752464 2 1 0.000133722 0.000013899 0.000093012 3 6 0.006999425 0.002321949 -0.000676062 4 1 -0.000627508 0.000433565 0.000288847 5 1 -0.001277439 0.000284341 0.000539525 6 6 0.006182137 -0.000828745 -0.001419817 7 1 -0.000675656 -0.000274894 0.000358449 8 1 -0.000326984 -0.000413332 0.000173631 9 6 0.002924898 -0.001554951 0.000745144 10 1 -0.000128306 0.000022107 -0.000091335 11 6 -0.006938353 0.002357903 0.000671893 12 1 0.000666257 0.000429911 -0.000305355 13 1 0.001206894 0.000292604 -0.000511363 14 6 -0.006169267 -0.000848769 0.001413010 15 1 0.000678738 -0.000274354 -0.000358498 16 1 0.000330918 -0.000407708 -0.000168616 ------------------------------------------------------------------- Cartesian Forces: Max 0.006999425 RMS 0.002146992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004130539 RMS 0.000863235 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04979 0.00815 0.01450 0.01856 0.02389 Eigenvalues --- 0.02438 0.03563 0.04611 0.06029 0.06149 Eigenvalues --- 0.06267 0.06320 0.06893 0.07171 0.07298 Eigenvalues --- 0.07846 0.07989 0.08019 0.08409 0.08456 Eigenvalues --- 0.09087 0.09395 0.11321 0.14175 0.14977 Eigenvalues --- 0.15316 0.16923 0.22066 0.36482 0.36483 Eigenvalues --- 0.36697 0.36699 0.36706 0.36708 0.36859 Eigenvalues --- 0.36861 0.36871 0.36879 0.44428 0.47977 Eigenvalues --- 0.48893 0.49073 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A19 A12 1 -0.61772 0.61543 -0.11361 -0.11350 0.10963 A25 R11 R2 R3 R12 1 0.10946 -0.09060 -0.09058 0.08947 0.08946 RFO step: Lambda0=2.951638633D-08 Lambda=-1.74318771D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02097109 RMS(Int)= 0.00039231 Iteration 2 RMS(Cart)= 0.00028512 RMS(Int)= 0.00027985 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00027985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03347 -0.00013 0.00000 -0.00056 -0.00056 2.03291 R2 2.61127 0.00337 0.00000 0.01292 0.01292 2.62418 R3 2.61416 0.00169 0.00000 0.00994 0.00995 2.62411 R4 2.03051 0.00042 0.00000 0.00248 0.00248 2.03299 R5 2.02750 0.00036 0.00000 0.00180 0.00180 2.02930 R6 3.94891 -0.00342 0.00000 -0.14657 -0.14658 3.80233 R7 2.02774 0.00027 0.00000 0.00155 0.00155 2.02929 R8 2.03063 0.00037 0.00000 0.00229 0.00229 2.03292 R9 3.96297 -0.00413 0.00000 -0.15766 -0.15765 3.80532 R10 2.03346 -0.00013 0.00000 -0.00055 -0.00055 2.03291 R11 2.61130 0.00336 0.00000 0.01289 0.01288 2.62418 R12 2.61417 0.00169 0.00000 0.00992 0.00993 2.62410 R13 2.03052 0.00042 0.00000 0.00248 0.00248 2.03299 R14 2.02755 0.00034 0.00000 0.00175 0.00175 2.02930 R15 2.02775 0.00027 0.00000 0.00155 0.00155 2.02930 R16 2.03063 0.00037 0.00000 0.00229 0.00229 2.03291 A1 2.06432 -0.00012 0.00000 -0.00168 -0.00177 2.06255 A2 2.06364 -0.00009 0.00000 -0.00127 -0.00137 2.06227 A3 2.11400 0.00014 0.00000 -0.00890 -0.00961 2.10439 A4 2.08809 0.00010 0.00000 -0.00711 -0.00759 2.08051 A5 2.08478 -0.00032 0.00000 -0.01001 -0.01093 2.07385 A6 1.75884 -0.00016 0.00000 0.01903 0.01915 1.77800 A7 2.00104 -0.00029 0.00000 -0.01329 -0.01400 1.98704 A8 1.73691 0.00034 0.00000 0.01479 0.01477 1.75168 A9 1.65238 0.00087 0.00000 0.02815 0.02824 1.68062 A10 2.08355 -0.00014 0.00000 -0.00829 -0.00908 2.07447 A11 2.08722 0.00003 0.00000 -0.00646 -0.00683 2.08039 A12 1.75624 0.00022 0.00000 0.02120 0.02135 1.77759 A13 2.00055 -0.00020 0.00000 -0.01231 -0.01278 1.98777 A14 1.65660 0.00029 0.00000 0.02262 0.02267 1.67927 A15 1.74082 0.00010 0.00000 0.01045 0.01042 1.75124 A16 2.06447 -0.00015 0.00000 -0.00183 -0.00191 2.06256 A17 2.06361 -0.00009 0.00000 -0.00125 -0.00134 2.06227 A18 2.11375 0.00018 0.00000 -0.00869 -0.00940 2.10435 A19 1.75895 -0.00018 0.00000 0.01889 0.01901 1.77796 A20 1.73610 0.00039 0.00000 0.01548 0.01546 1.75156 A21 1.65348 0.00082 0.00000 0.02715 0.02723 1.68071 A22 2.08811 0.00009 0.00000 -0.00712 -0.00759 2.08052 A23 2.08461 -0.00029 0.00000 -0.00982 -0.01072 2.07389 A24 2.00102 -0.00029 0.00000 -0.01329 -0.01398 1.98704 A25 1.75622 0.00023 0.00000 0.02124 0.02138 1.77760 A26 1.65665 0.00028 0.00000 0.02260 0.02265 1.67930 A27 1.74070 0.00010 0.00000 0.01054 0.01050 1.75120 A28 2.08351 -0.00014 0.00000 -0.00828 -0.00907 2.07444 A29 2.08735 0.00003 0.00000 -0.00655 -0.00692 2.08042 A30 2.00051 -0.00020 0.00000 -0.01228 -0.01275 1.98776 D1 0.27615 0.00054 0.00000 0.03510 0.03493 0.31108 D2 2.90690 -0.00065 0.00000 -0.03472 -0.03452 2.87238 D3 -1.60136 0.00019 0.00000 0.00738 0.00734 -1.59402 D4 3.10787 0.00029 0.00000 -0.00839 -0.00848 3.09940 D5 -0.54456 -0.00089 0.00000 -0.07821 -0.07792 -0.62248 D6 1.23036 -0.00005 0.00000 -0.03612 -0.03607 1.19430 D7 -2.90167 0.00036 0.00000 0.02853 0.02839 -2.87327 D8 -0.27664 -0.00035 0.00000 -0.03294 -0.03282 -0.30946 D9 1.60357 -0.00007 0.00000 -0.00882 -0.00879 1.59478 D10 0.54968 0.00062 0.00000 0.07208 0.07186 0.62153 D11 -3.10849 -0.00010 0.00000 0.01060 0.01065 -3.09784 D12 -1.22828 0.00018 0.00000 0.03473 0.03468 -1.19360 D13 -0.96465 0.00026 0.00000 0.00605 0.00616 -0.95849 D14 -3.10844 0.00010 0.00000 0.00241 0.00245 -3.10599 D15 1.15045 0.00014 0.00000 0.00725 0.00737 1.15782 D16 -3.10867 0.00010 0.00000 0.00256 0.00263 -3.10604 D17 1.03073 -0.00007 0.00000 -0.00109 -0.00108 1.02964 D18 -0.99357 -0.00003 0.00000 0.00376 0.00384 -0.98973 D19 1.15031 0.00013 0.00000 0.00731 0.00745 1.15776 D20 -0.99348 -0.00003 0.00000 0.00366 0.00374 -0.98974 D21 -3.01777 0.00001 0.00000 0.00851 0.00866 -3.00911 D22 0.96165 -0.00013 0.00000 -0.00401 -0.00411 0.95754 D23 -1.15259 -0.00011 0.00000 -0.00608 -0.00622 -1.15881 D24 3.10528 0.00001 0.00000 -0.00058 -0.00060 3.10468 D25 -1.15263 -0.00011 0.00000 -0.00606 -0.00621 -1.15883 D26 3.01632 -0.00009 0.00000 -0.00812 -0.00832 3.00800 D27 0.99101 0.00003 0.00000 -0.00263 -0.00270 0.98831 D28 3.10520 0.00001 0.00000 -0.00052 -0.00054 3.10465 D29 0.99096 0.00003 0.00000 -0.00259 -0.00266 0.98830 D30 -1.03435 0.00015 0.00000 0.00291 0.00296 -1.03139 D31 -1.60067 0.00016 0.00000 0.00686 0.00682 -1.59384 D32 0.27594 0.00055 0.00000 0.03532 0.03515 0.31108 D33 2.90629 -0.00061 0.00000 -0.03402 -0.03383 2.87246 D34 1.23057 -0.00008 0.00000 -0.03626 -0.03621 1.19436 D35 3.10718 0.00031 0.00000 -0.00780 -0.00789 3.09929 D36 -0.54566 -0.00085 0.00000 -0.07714 -0.07686 -0.62252 D37 1.60297 -0.00006 0.00000 -0.00842 -0.00839 1.59457 D38 -2.90223 0.00037 0.00000 0.02893 0.02879 -2.87345 D39 -0.27713 -0.00035 0.00000 -0.03264 -0.03251 -0.30964 D40 -1.22842 0.00019 0.00000 0.03478 0.03473 -1.19369 D41 0.54957 0.00062 0.00000 0.07213 0.07191 0.62148 D42 -3.10851 -0.00010 0.00000 0.01057 0.01062 -3.09790 Item Value Threshold Converged? Maximum Force 0.004131 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.077155 0.001800 NO RMS Displacement 0.020943 0.001200 NO Predicted change in Energy=-9.459380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402052 -0.000699 -0.308886 2 1 0 -1.773220 -0.000846 -1.318595 3 6 0 -0.979102 1.205412 0.234053 4 1 0 -1.289085 2.126327 -0.227676 5 1 0 -0.845802 1.276126 1.297256 6 6 0 -0.978619 -1.206689 0.233841 7 1 0 -0.844255 -1.277896 1.296875 8 1 0 -1.287091 -2.127527 -0.228965 9 6 0 1.402054 0.000898 0.308895 10 1 0 1.773046 0.001175 1.318669 11 6 0 0.977781 1.206516 -0.234105 12 1 0 1.286603 2.127799 0.227678 13 1 0 0.844500 1.277104 -1.297321 14 6 0 0.979998 -1.205556 -0.233864 15 1 0 0.845749 -1.276864 -1.296908 16 1 0 1.289482 -2.126073 0.228903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075769 0.000000 3 C 1.388658 2.120471 0.000000 4 H 2.131571 2.439130 1.075810 0.000000 5 H 2.125885 3.055067 1.073857 1.801322 0.000000 6 C 1.388618 2.120261 2.412100 3.379109 2.704230 7 H 2.126226 3.055244 2.704550 3.756443 2.554022 8 H 2.131432 2.438522 3.379012 4.253854 3.756186 9 C 2.871352 3.568065 2.669524 3.470963 2.766933 10 H 3.567939 4.419409 3.193885 4.035357 2.912787 11 C 2.669563 3.194033 2.012105 2.446380 2.382303 12 H 3.470917 4.035418 2.446274 2.615630 2.533080 13 H 2.767088 2.913085 2.382387 2.533279 3.096603 14 C 2.670481 3.195024 3.141622 4.031157 3.440439 15 H 2.767200 2.913364 3.440293 4.157220 4.013575 16 H 3.471424 4.036271 4.030545 4.994034 4.156413 6 7 8 9 10 6 C 0.000000 7 H 1.073855 0.000000 8 H 1.075773 1.801711 0.000000 9 C 2.670487 2.767186 3.471452 0.000000 10 H 3.194910 2.913205 4.036208 1.075770 0.000000 11 C 3.141661 3.440351 4.030572 1.388658 2.120473 12 H 4.031138 4.157221 4.994018 2.131580 2.439144 13 H 3.440559 4.013697 4.156509 2.125911 3.055094 14 C 2.013686 2.382497 2.447395 1.388615 2.120256 15 H 2.382528 3.095775 2.532417 2.126206 3.055242 16 H 2.447361 2.532351 2.616939 2.131449 2.438566 11 12 13 14 15 11 C 0.000000 12 H 1.075814 0.000000 13 H 1.073859 1.801321 0.000000 14 C 2.412074 3.379095 2.704238 0.000000 15 H 2.704470 3.756387 2.553968 1.073857 0.000000 16 H 3.379006 4.253873 3.756192 1.075771 1.801709 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408953 -0.000387 0.275719 2 1 0 -1.803834 -0.000528 1.276393 3 6 0 -0.972410 -1.206174 -0.257083 4 1 0 -1.292506 -2.127326 0.197214 5 1 0 -0.814016 -1.276778 -1.316845 6 6 0 -0.973743 1.205926 -0.256879 7 1 0 -0.814396 1.277244 -1.316448 8 1 0 -1.293736 2.126528 0.198514 9 6 0 1.408944 0.000128 -0.275749 10 1 0 1.803651 0.000139 -1.276492 11 6 0 0.972887 -1.205814 0.257102 12 1 0 1.293206 -2.126860 -0.197261 13 1 0 0.814617 -1.276512 1.316879 14 6 0 0.973298 1.206260 0.256894 15 1 0 0.813959 1.277456 1.316475 16 1 0 1.292920 2.127012 -0.198452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5928781 4.0595671 2.4808359 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0802216247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-5-2 chair opt freeze 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000002 0.004519 -0.000242 Ang= -0.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619280629 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001687215 -0.000328278 -0.000805535 2 1 0.000044612 0.000014703 -0.000140968 3 6 0.000526575 0.000229097 0.000621039 4 1 -0.000545277 -0.000116433 -0.000024213 5 1 -0.000458568 0.000195203 0.000376141 6 6 0.000196987 0.000119643 0.000533652 7 1 -0.000495574 -0.000194616 0.000345053 8 1 -0.000538913 0.000079404 0.000017435 9 6 0.001681373 -0.000326128 0.000803697 10 1 -0.000039639 0.000015625 0.000138607 11 6 -0.000531481 0.000239772 -0.000613158 12 1 0.000551233 -0.000118930 0.000021196 13 1 0.000455918 0.000191532 -0.000374115 14 6 -0.000195246 0.000114136 -0.000539586 15 1 0.000495762 -0.000195610 -0.000343923 16 1 0.000539452 0.000080878 -0.000015323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001687215 RMS 0.000502936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001663106 RMS 0.000347422 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04946 0.00832 0.01441 0.01972 0.02402 Eigenvalues --- 0.02484 0.03554 0.04528 0.06023 0.06161 Eigenvalues --- 0.06219 0.06401 0.07045 0.07095 0.07284 Eigenvalues --- 0.07745 0.08008 0.08016 0.08449 0.08546 Eigenvalues --- 0.09242 0.09585 0.11505 0.14504 0.14760 Eigenvalues --- 0.15119 0.16980 0.22075 0.36482 0.36484 Eigenvalues --- 0.36697 0.36698 0.36706 0.36708 0.36859 Eigenvalues --- 0.36862 0.36872 0.36880 0.44362 0.47901 Eigenvalues --- 0.48893 0.49064 Eigenvectors required to have negative eigenvalues: R6 R9 A6 A19 A12 1 0.62252 -0.61300 -0.11389 -0.11377 0.10794 A25 R11 R2 R3 R12 1 0.10778 -0.09101 -0.09099 0.08930 0.08930 RFO step: Lambda0=1.177146186D-06 Lambda=-9.20054052D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00520803 RMS(Int)= 0.00000535 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R2 2.62418 0.00074 0.00000 0.00064 0.00064 2.62483 R3 2.62411 0.00040 0.00000 0.00081 0.00081 2.62492 R4 2.03299 0.00007 0.00000 0.00009 0.00009 2.03308 R5 2.02930 0.00033 0.00000 0.00081 0.00081 2.03010 R6 3.80233 0.00143 0.00000 0.01954 0.01954 3.82187 R7 2.02929 0.00029 0.00000 0.00074 0.00074 2.03003 R8 2.03292 0.00008 0.00000 0.00013 0.00013 2.03305 R9 3.80532 0.00166 0.00000 0.01353 0.01353 3.81885 R10 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R11 2.62418 0.00073 0.00000 0.00064 0.00064 2.62482 R12 2.62410 0.00040 0.00000 0.00082 0.00082 2.62492 R13 2.03299 0.00007 0.00000 0.00008 0.00008 2.03308 R14 2.02930 0.00033 0.00000 0.00080 0.00080 2.03010 R15 2.02930 0.00029 0.00000 0.00074 0.00074 2.03004 R16 2.03291 0.00008 0.00000 0.00013 0.00013 2.03305 A1 2.06255 0.00014 0.00000 0.00033 0.00033 2.06288 A2 2.06227 0.00019 0.00000 0.00053 0.00053 2.06281 A3 2.10439 -0.00038 0.00000 -0.00164 -0.00164 2.10274 A4 2.08051 -0.00038 0.00000 -0.00347 -0.00348 2.07703 A5 2.07385 0.00006 0.00000 0.00106 0.00106 2.07491 A6 1.77800 0.00011 0.00000 0.00014 0.00014 1.77814 A7 1.98704 -0.00003 0.00000 -0.00061 -0.00062 1.98642 A8 1.75168 0.00028 0.00000 0.00304 0.00304 1.75472 A9 1.68062 0.00025 0.00000 0.00250 0.00250 1.68312 A10 2.07447 0.00008 0.00000 0.00044 0.00043 2.07489 A11 2.08039 -0.00038 0.00000 -0.00342 -0.00343 2.07696 A12 1.77759 0.00012 0.00000 0.00118 0.00118 1.77877 A13 1.98777 -0.00005 0.00000 -0.00124 -0.00125 1.98651 A14 1.67927 0.00024 0.00000 0.00375 0.00374 1.68301 A15 1.75124 0.00031 0.00000 0.00292 0.00292 1.75416 A16 2.06256 0.00014 0.00000 0.00032 0.00032 2.06288 A17 2.06227 0.00019 0.00000 0.00054 0.00054 2.06281 A18 2.10435 -0.00038 0.00000 -0.00162 -0.00162 2.10273 A19 1.77796 0.00011 0.00000 0.00017 0.00017 1.77813 A20 1.75156 0.00029 0.00000 0.00311 0.00311 1.75467 A21 1.68071 0.00025 0.00000 0.00246 0.00246 1.68317 A22 2.08052 -0.00038 0.00000 -0.00347 -0.00347 2.07705 A23 2.07389 0.00006 0.00000 0.00102 0.00101 2.07490 A24 1.98704 -0.00003 0.00000 -0.00060 -0.00061 1.98642 A25 1.77760 0.00011 0.00000 0.00116 0.00116 1.77876 A26 1.67930 0.00023 0.00000 0.00373 0.00373 1.68303 A27 1.75120 0.00031 0.00000 0.00293 0.00294 1.75413 A28 2.07444 0.00008 0.00000 0.00046 0.00045 2.07488 A29 2.08042 -0.00038 0.00000 -0.00344 -0.00345 2.07698 A30 1.98776 -0.00005 0.00000 -0.00123 -0.00125 1.98651 D1 0.31108 0.00035 0.00000 0.00372 0.00372 0.31479 D2 2.87238 -0.00030 0.00000 -0.00209 -0.00209 2.87029 D3 -1.59402 0.00009 0.00000 0.00137 0.00137 -1.59266 D4 3.09940 0.00024 0.00000 0.00136 0.00136 3.10076 D5 -0.62248 -0.00041 0.00000 -0.00445 -0.00445 -0.62693 D6 1.19430 -0.00002 0.00000 -0.00099 -0.00099 1.19331 D7 -2.87327 0.00033 0.00000 0.00306 0.00305 -2.87022 D8 -0.30946 -0.00035 0.00000 -0.00522 -0.00522 -0.31468 D9 1.59478 -0.00005 0.00000 -0.00231 -0.00231 1.59247 D10 0.62153 0.00045 0.00000 0.00545 0.00545 0.62698 D11 -3.09784 -0.00022 0.00000 -0.00283 -0.00282 -3.10066 D12 -1.19360 0.00007 0.00000 0.00009 0.00009 -1.19351 D13 -0.95849 -0.00031 0.00000 -0.00086 -0.00086 -0.95935 D14 -3.10599 -0.00005 0.00000 0.00168 0.00168 -3.10431 D15 1.15782 -0.00014 0.00000 0.00103 0.00102 1.15884 D16 -3.10604 -0.00005 0.00000 0.00172 0.00173 -3.10431 D17 1.02964 0.00021 0.00000 0.00427 0.00427 1.03391 D18 -0.98973 0.00012 0.00000 0.00361 0.00361 -0.98612 D19 1.15776 -0.00014 0.00000 0.00108 0.00108 1.15884 D20 -0.98974 0.00013 0.00000 0.00362 0.00362 -0.98612 D21 -3.00911 0.00004 0.00000 0.00296 0.00296 -3.00615 D22 0.95754 0.00034 0.00000 0.00166 0.00166 0.95920 D23 -1.15881 0.00015 0.00000 -0.00028 -0.00028 -1.15909 D24 3.10468 0.00008 0.00000 -0.00057 -0.00057 3.10411 D25 -1.15883 0.00016 0.00000 -0.00027 -0.00027 -1.15910 D26 3.00800 -0.00003 0.00000 -0.00221 -0.00221 3.00579 D27 0.98831 -0.00010 0.00000 -0.00249 -0.00249 0.98581 D28 3.10465 0.00008 0.00000 -0.00055 -0.00055 3.10411 D29 0.98830 -0.00010 0.00000 -0.00249 -0.00249 0.98581 D30 -1.03139 -0.00017 0.00000 -0.00277 -0.00278 -1.03417 D31 -1.59384 0.00009 0.00000 0.00128 0.00128 -1.59256 D32 0.31108 0.00036 0.00000 0.00373 0.00373 0.31481 D33 2.87246 -0.00030 0.00000 -0.00213 -0.00213 2.87033 D34 1.19436 -0.00002 0.00000 -0.00101 -0.00101 1.19335 D35 3.09929 0.00025 0.00000 0.00145 0.00145 3.10073 D36 -0.62252 -0.00041 0.00000 -0.00441 -0.00441 -0.62693 D37 1.59457 -0.00004 0.00000 -0.00220 -0.00220 1.59237 D38 -2.87345 0.00033 0.00000 0.00315 0.00315 -2.87030 D39 -0.30964 -0.00034 0.00000 -0.00512 -0.00511 -0.31475 D40 -1.19369 0.00008 0.00000 0.00013 0.00013 -1.19356 D41 0.62148 0.00046 0.00000 0.00548 0.00548 0.62695 D42 -3.09790 -0.00022 0.00000 -0.00279 -0.00278 -3.10068 Item Value Threshold Converged? Maximum Force 0.001663 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.016313 0.001800 NO RMS Displacement 0.005208 0.001200 NO Predicted change in Energy=-4.544221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407540 -0.000846 -0.308110 2 1 0 -1.777792 -0.001074 -1.318333 3 6 0 -0.984123 1.205246 0.235373 4 1 0 -1.297686 2.124566 -0.227229 5 1 0 -0.853352 1.277560 1.299212 6 6 0 -0.982006 -1.206389 0.235066 7 1 0 -0.851168 -1.278759 1.298857 8 1 0 -1.293926 -2.126074 -0.227882 9 6 0 1.407535 0.000750 0.308109 10 1 0 1.777700 0.000943 1.318363 11 6 0 0.982769 1.206358 -0.235393 12 1 0 1.295235 2.126044 0.227224 13 1 0 0.851970 1.278517 -1.299239 14 6 0 0.983387 -1.205266 -0.235100 15 1 0 0.852655 -1.277754 -1.298897 16 1 0 1.296329 -2.124613 0.227830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075935 0.000000 3 C 1.388998 2.121113 0.000000 4 H 2.129785 2.437078 1.075858 0.000000 5 H 2.127189 3.056311 1.074283 1.801354 0.000000 6 C 1.389048 2.121111 2.411636 3.377667 2.705358 7 H 2.127195 3.056272 2.705358 3.756453 2.556320 8 H 2.129774 2.436973 3.377614 4.250642 3.756441 9 C 2.881732 3.576539 2.678830 3.480719 2.779234 10 H 3.576476 4.426477 3.201700 4.044333 2.924475 11 C 2.678844 3.201772 2.022445 2.458383 2.394040 12 H 3.480695 4.044363 2.458334 2.632446 2.546667 13 H 2.779297 2.924614 2.394084 2.546767 3.108066 14 C 2.678151 3.201185 3.146905 4.036228 3.448500 15 H 2.778602 2.923960 3.448626 4.165119 4.023712 16 H 3.479731 4.043546 4.035899 4.999151 4.164585 6 7 8 9 10 6 C 0.000000 7 H 1.074247 0.000000 8 H 1.075842 1.801364 0.000000 9 C 2.678138 2.778572 3.479735 0.000000 10 H 3.201118 2.923861 4.043509 1.075935 0.000000 11 C 3.146906 3.448631 4.035901 1.388997 2.121108 12 H 4.036210 4.165108 4.999138 2.129795 2.437091 13 H 3.448524 4.023735 4.164602 2.127184 3.056308 14 C 2.020848 2.392492 2.456439 1.389048 2.121113 15 H 2.392512 3.106660 2.544509 2.127189 3.056276 16 H 2.456419 2.544467 2.630037 2.129784 2.437000 11 12 13 14 15 11 C 0.000000 12 H 1.075859 0.000000 13 H 1.074283 1.801354 0.000000 14 C 2.411624 3.377665 2.705336 0.000000 15 H 2.705324 3.756429 2.556271 1.074248 0.000000 16 H 3.377612 4.250657 3.756420 1.075841 1.801364 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413931 0.000008 0.277310 2 1 0 -1.806142 0.000026 1.279211 3 6 0 -0.978063 -1.205844 -0.256784 4 1 0 -1.301121 -2.125341 0.198879 5 1 0 -0.824065 -1.278086 -1.317515 6 6 0 -0.977334 1.205792 -0.256470 7 1 0 -0.823353 1.278234 -1.317153 8 1 0 -1.299810 2.125300 0.199547 9 6 0 1.413922 0.000022 -0.277327 10 1 0 1.806047 0.000038 -1.279262 11 6 0 0.978086 -1.205827 0.256795 12 1 0 1.301101 -2.125335 -0.198878 13 1 0 0.824142 -1.278058 1.317534 14 6 0 0.977330 1.205797 0.256477 15 1 0 0.823371 1.278213 1.317166 16 1 0 1.299773 2.125321 -0.199528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931013 4.0284231 2.4701231 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7304492911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-5-2 chair opt freeze 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000663 0.000089 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619320242 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333339 0.000181568 -0.000273087 2 1 0.000038260 0.000005714 0.000045573 3 6 -0.000072203 0.000149634 0.000120817 4 1 -0.000029081 0.000098734 -0.000027263 5 1 0.000114718 -0.000024169 -0.000045334 6 6 0.000223299 -0.000318691 0.000159088 7 1 0.000023603 0.000015600 0.000001129 8 1 -0.000100989 -0.000108827 0.000004567 9 6 -0.000334593 0.000181645 0.000273411 10 1 -0.000035885 0.000004758 -0.000046247 11 6 0.000070120 0.000153039 -0.000120079 12 1 0.000031861 0.000097542 0.000026867 13 1 -0.000116824 -0.000024055 0.000044959 14 6 -0.000223712 -0.000319477 -0.000160118 15 1 -0.000023714 0.000015203 -0.000000560 16 1 0.000101800 -0.000108217 -0.000003723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334593 RMS 0.000143266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372046 RMS 0.000095462 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05064 0.00820 0.01434 0.01969 0.02403 Eigenvalues --- 0.02416 0.03559 0.04527 0.06035 0.06134 Eigenvalues --- 0.06229 0.06239 0.07043 0.07110 0.07299 Eigenvalues --- 0.07732 0.07998 0.08006 0.08347 0.08547 Eigenvalues --- 0.09252 0.10513 0.11522 0.14744 0.15105 Eigenvalues --- 0.15386 0.16975 0.22075 0.36483 0.36492 Eigenvalues --- 0.36697 0.36700 0.36706 0.36711 0.36859 Eigenvalues --- 0.36861 0.36873 0.36898 0.44396 0.47971 Eigenvalues --- 0.48893 0.48938 Eigenvectors required to have negative eigenvalues: R6 R9 A6 A19 A12 1 -0.62642 0.60640 0.11497 0.11481 -0.10556 A25 R3 R12 D11 D42 1 -0.10540 -0.09252 -0.09251 0.09127 0.09117 RFO step: Lambda0=1.940839775D-07 Lambda=-4.59518561D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096398 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03309 R2 2.62483 0.00016 0.00000 0.00056 0.00056 2.62539 R3 2.62492 0.00037 0.00000 0.00047 0.00047 2.62539 R4 2.03308 0.00010 0.00000 0.00027 0.00027 2.03334 R5 2.03010 -0.00003 0.00000 -0.00007 -0.00007 2.03004 R6 3.82187 -0.00025 0.00000 -0.00339 -0.00339 3.81847 R7 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R8 2.03305 0.00012 0.00000 0.00030 0.00030 2.03335 R9 3.81885 -0.00027 0.00000 -0.00021 -0.00021 3.81864 R10 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03309 R11 2.62482 0.00016 0.00000 0.00056 0.00056 2.62539 R12 2.62492 0.00037 0.00000 0.00047 0.00047 2.62539 R13 2.03308 0.00010 0.00000 0.00027 0.00027 2.03334 R14 2.03010 -0.00003 0.00000 -0.00006 -0.00006 2.03004 R15 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R16 2.03305 0.00012 0.00000 0.00030 0.00030 2.03335 A1 2.06288 -0.00005 0.00000 -0.00026 -0.00026 2.06262 A2 2.06281 -0.00005 0.00000 -0.00022 -0.00022 2.06258 A3 2.10274 0.00013 0.00000 0.00087 0.00087 2.10362 A4 2.07703 0.00006 0.00000 0.00004 0.00004 2.07707 A5 2.07491 -0.00001 0.00000 0.00016 0.00016 2.07507 A6 1.77814 -0.00006 0.00000 -0.00053 -0.00053 1.77762 A7 1.98642 0.00000 0.00000 0.00002 0.00002 1.98644 A8 1.75472 0.00000 0.00000 0.00023 0.00023 1.75495 A9 1.68312 -0.00002 0.00000 -0.00006 -0.00006 1.68305 A10 2.07489 -0.00004 0.00000 0.00008 0.00008 2.07497 A11 2.07696 0.00006 0.00000 0.00011 0.00011 2.07707 A12 1.77877 -0.00010 0.00000 -0.00124 -0.00124 1.77754 A13 1.98651 -0.00002 0.00000 -0.00008 -0.00008 1.98643 A14 1.68301 0.00006 0.00000 0.00024 0.00024 1.68325 A15 1.75416 0.00004 0.00000 0.00088 0.00088 1.75503 A16 2.06288 -0.00005 0.00000 -0.00026 -0.00026 2.06262 A17 2.06281 -0.00005 0.00000 -0.00023 -0.00023 2.06258 A18 2.10273 0.00013 0.00000 0.00088 0.00088 2.10361 A19 1.77813 -0.00006 0.00000 -0.00052 -0.00052 1.77761 A20 1.75467 0.00000 0.00000 0.00026 0.00026 1.75493 A21 1.68317 -0.00002 0.00000 -0.00009 -0.00009 1.68307 A22 2.07705 0.00006 0.00000 0.00003 0.00003 2.07708 A23 2.07490 -0.00001 0.00000 0.00016 0.00016 2.07506 A24 1.98642 0.00000 0.00000 0.00002 0.00002 1.98644 A25 1.77876 -0.00010 0.00000 -0.00123 -0.00123 1.77753 A26 1.68303 0.00006 0.00000 0.00023 0.00023 1.68326 A27 1.75413 0.00004 0.00000 0.00089 0.00089 1.75502 A28 2.07488 -0.00004 0.00000 0.00008 0.00008 2.07496 A29 2.07698 0.00006 0.00000 0.00010 0.00010 2.07708 A30 1.98651 -0.00002 0.00000 -0.00008 -0.00008 1.98643 D1 0.31479 -0.00004 0.00000 0.00018 0.00018 0.31497 D2 2.87029 0.00005 0.00000 0.00058 0.00058 2.87087 D3 -1.59266 -0.00002 0.00000 0.00023 0.00023 -1.59242 D4 3.10076 0.00006 0.00000 0.00135 0.00135 3.10210 D5 -0.62693 0.00015 0.00000 0.00175 0.00175 -0.62518 D6 1.19331 0.00008 0.00000 0.00140 0.00140 1.19471 D7 -2.87022 -0.00001 0.00000 -0.00057 -0.00057 -2.87079 D8 -0.31468 -0.00001 0.00000 -0.00040 -0.00040 -0.31508 D9 1.59247 -0.00001 0.00000 -0.00011 -0.00011 1.59236 D10 0.62698 -0.00011 0.00000 -0.00173 -0.00173 0.62526 D11 -3.10066 -0.00012 0.00000 -0.00156 -0.00156 -3.10223 D12 -1.19351 -0.00011 0.00000 -0.00127 -0.00127 -1.19478 D13 -0.95935 0.00008 0.00000 0.00042 0.00042 -0.95893 D14 -3.10431 0.00003 0.00000 0.00048 0.00048 -3.10383 D15 1.15884 0.00004 0.00000 0.00043 0.00043 1.15927 D16 -3.10431 0.00003 0.00000 0.00049 0.00049 -3.10383 D17 1.03391 -0.00001 0.00000 0.00054 0.00054 1.03446 D18 -0.98612 0.00000 0.00000 0.00049 0.00049 -0.98563 D19 1.15884 0.00004 0.00000 0.00043 0.00043 1.15927 D20 -0.98612 0.00000 0.00000 0.00049 0.00049 -0.98563 D21 -3.00615 0.00000 0.00000 0.00044 0.00044 -3.00571 D22 0.95920 -0.00009 0.00000 -0.00008 -0.00009 0.95912 D23 -1.15909 -0.00004 0.00000 0.00008 0.00008 -1.15902 D24 3.10411 -0.00005 0.00000 -0.00009 -0.00009 3.10402 D25 -1.15910 -0.00004 0.00000 0.00008 0.00008 -1.15902 D26 3.00579 0.00001 0.00000 0.00024 0.00024 3.00603 D27 0.98581 0.00000 0.00000 0.00008 0.00008 0.98589 D28 3.10411 -0.00005 0.00000 -0.00009 -0.00009 3.10402 D29 0.98581 0.00000 0.00000 0.00008 0.00008 0.98589 D30 -1.03417 0.00000 0.00000 -0.00009 -0.00009 -1.03426 D31 -1.59256 -0.00002 0.00000 0.00018 0.00018 -1.59239 D32 0.31481 -0.00004 0.00000 0.00017 0.00017 0.31498 D33 2.87033 0.00005 0.00000 0.00056 0.00056 2.87089 D34 1.19335 0.00008 0.00000 0.00138 0.00138 1.19473 D35 3.10073 0.00007 0.00000 0.00137 0.00137 3.10210 D36 -0.62693 0.00016 0.00000 0.00175 0.00175 -0.62518 D37 1.59237 -0.00001 0.00000 -0.00005 -0.00005 1.59232 D38 -2.87030 -0.00001 0.00000 -0.00052 -0.00052 -2.87082 D39 -0.31475 -0.00001 0.00000 -0.00036 -0.00036 -0.31511 D40 -1.19356 -0.00011 0.00000 -0.00124 -0.00124 -1.19480 D41 0.62695 -0.00011 0.00000 -0.00171 -0.00171 0.62525 D42 -3.10068 -0.00012 0.00000 -0.00155 -0.00155 -3.10223 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.003467 0.001800 NO RMS Displacement 0.000964 0.001200 YES Predicted change in Energy=-2.201510D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406070 -0.000870 -0.308209 2 1 0 -1.775958 -0.001138 -1.318488 3 6 0 -0.983219 1.205744 0.235318 4 1 0 -1.297183 2.125003 -0.227460 5 1 0 -0.852226 1.278287 1.299079 6 6 0 -0.981869 -1.206969 0.235415 7 1 0 -0.850892 -1.279202 1.299201 8 1 0 -1.294897 -2.126619 -0.227224 9 6 0 1.406066 0.000726 0.308198 10 1 0 1.775918 0.000870 1.318491 11 6 0 0.981853 1.206859 -0.235331 12 1 0 1.294752 2.126477 0.227455 13 1 0 0.850799 1.279252 -1.299095 14 6 0 0.983245 -1.205848 -0.235446 15 1 0 0.852363 -1.278210 -1.299236 16 1 0 1.297304 -2.125152 0.227181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075863 0.000000 3 C 1.389295 2.121158 0.000000 4 H 2.130190 2.437220 1.075999 0.000000 5 H 2.127524 3.056447 1.074249 1.801455 0.000000 6 C 1.389298 2.121136 2.412713 3.378714 2.706415 7 H 2.127469 3.056385 2.706347 3.757457 2.557489 8 H 2.130195 2.437201 3.378717 4.251623 3.757518 9 C 2.878901 3.573708 2.676951 3.479518 2.777389 10 H 3.573682 4.423741 3.199659 4.043001 2.922209 11 C 2.676957 3.199689 2.020649 2.457042 2.392355 12 H 3.479508 4.043012 2.457024 2.631555 2.545057 13 H 2.777414 2.922264 2.392373 2.545098 3.106575 14 C 2.676956 3.199610 3.147121 4.036704 3.448861 15 H 2.777454 2.922217 3.448803 4.165466 4.023996 16 H 3.479576 4.042953 4.036795 5.000188 4.165674 6 7 8 9 10 6 C 0.000000 7 H 1.074250 0.000000 8 H 1.076001 1.801452 0.000000 9 C 2.676949 2.777438 3.479580 0.000000 10 H 3.199580 2.922171 4.042938 1.075863 0.000000 11 C 3.147121 3.448803 4.036798 1.389294 2.121158 12 H 4.036697 4.165462 5.000184 2.130195 2.437229 13 H 3.448868 4.024001 4.165679 2.127521 3.056446 14 C 2.020738 2.392609 2.457197 1.389297 2.121136 15 H 2.392621 3.106920 2.545532 2.127465 3.056385 16 H 2.457185 2.545506 2.631728 2.130199 2.437210 11 12 13 14 15 11 C 0.000000 12 H 1.075999 0.000000 13 H 1.074249 1.801455 0.000000 14 C 2.412707 3.378713 2.706402 0.000000 15 H 2.706331 3.757444 2.557463 1.074250 0.000000 16 H 3.378716 4.251629 3.757506 1.076001 1.801453 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412440 0.000019 0.277554 2 1 0 -1.804207 0.000082 1.279552 3 6 0 -0.977188 -1.206357 -0.256630 4 1 0 -1.300620 -2.125792 0.199227 5 1 0 -0.823055 -1.278830 -1.317291 6 6 0 -0.977201 1.206356 -0.256737 7 1 0 -0.823165 1.278659 -1.317425 8 1 0 -1.300734 2.125831 0.198970 9 6 0 1.412435 0.000013 -0.277562 10 1 0 1.804166 0.000074 -1.279574 11 6 0 0.977187 -1.206358 0.256634 12 1 0 1.300594 -2.125801 -0.199224 13 1 0 0.823074 -1.278821 1.317299 14 6 0 0.977210 1.206349 0.256741 15 1 0 0.823188 1.278641 1.317432 16 1 0 1.300735 2.125828 -0.198964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896311 4.0335037 2.4711773 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7457617416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2-5-2 chair opt freeze 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000044 0.000004 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322321 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015966 -0.000004200 -0.000024289 2 1 0.000006350 0.000003691 0.000000132 3 6 0.000036113 -0.000043792 -0.000001990 4 1 -0.000024464 -0.000013974 0.000005337 5 1 -0.000001936 -0.000028407 -0.000005097 6 6 0.000026991 0.000050142 -0.000006244 7 1 0.000017915 0.000021492 -0.000007278 8 1 -0.000017179 0.000014846 0.000001788 9 6 0.000015835 -0.000003836 0.000024883 10 1 -0.000005498 0.000003569 -0.000000506 11 6 -0.000036701 -0.000043192 0.000001694 12 1 0.000025627 -0.000014225 -0.000005334 13 1 0.000001083 -0.000028023 0.000005280 14 6 -0.000027678 0.000049841 0.000005704 15 1 -0.000018255 0.000021100 0.000007499 16 1 0.000017762 0.000014967 -0.000001581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050142 RMS 0.000020888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068967 RMS 0.000020166 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05063 0.00787 0.01282 0.02076 0.02403 Eigenvalues --- 0.02479 0.03558 0.04529 0.05202 0.06037 Eigenvalues --- 0.06172 0.06231 0.07047 0.07120 0.07318 Eigenvalues --- 0.07736 0.07992 0.08001 0.08334 0.08615 Eigenvalues --- 0.09248 0.10315 0.11517 0.14752 0.15111 Eigenvalues --- 0.16256 0.16976 0.22075 0.36482 0.36490 Eigenvalues --- 0.36697 0.36702 0.36706 0.36750 0.36859 Eigenvalues --- 0.36862 0.36873 0.36893 0.44386 0.48016 Eigenvalues --- 0.48893 0.49682 Eigenvectors required to have negative eigenvalues: R6 R9 A6 A19 A12 1 0.62886 -0.60063 -0.11507 -0.11496 0.10481 A25 R3 R12 D32 D1 1 0.10457 0.09685 0.09682 -0.08560 -0.08558 RFO step: Lambda0=4.508711460D-11 Lambda=-3.39112433D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038900 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 -0.00001 -0.00001 2.03308 R2 2.62539 -0.00007 0.00000 -0.00016 -0.00016 2.62523 R3 2.62539 -0.00007 0.00000 -0.00013 -0.00013 2.62526 R4 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81847 -0.00001 0.00000 -0.00031 -0.00031 3.81816 R7 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R8 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R9 3.81864 -0.00003 0.00000 -0.00058 -0.00058 3.81807 R10 2.03309 0.00000 0.00000 -0.00001 -0.00001 2.03308 R11 2.62539 -0.00007 0.00000 -0.00016 -0.00016 2.62523 R12 2.62539 -0.00007 0.00000 -0.00013 -0.00013 2.62526 R13 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R14 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R15 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R16 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03332 A1 2.06262 0.00001 0.00000 0.00023 0.00023 2.06285 A2 2.06258 0.00002 0.00000 0.00027 0.00027 2.06285 A3 2.10362 -0.00003 0.00000 -0.00049 -0.00049 2.10313 A4 2.07707 -0.00003 0.00000 -0.00013 -0.00013 2.07693 A5 2.07507 0.00000 0.00000 -0.00017 -0.00017 2.07490 A6 1.77762 0.00001 0.00000 -0.00001 -0.00001 1.77761 A7 1.98644 0.00001 0.00000 0.00012 0.00012 1.98656 A8 1.75495 0.00002 0.00000 0.00033 0.00033 1.75528 A9 1.68305 -0.00001 0.00000 0.00002 0.00002 1.68307 A10 2.07497 0.00001 0.00000 -0.00012 -0.00012 2.07485 A11 2.07707 -0.00002 0.00000 -0.00008 -0.00008 2.07699 A12 1.77754 0.00001 0.00000 -0.00001 -0.00001 1.77752 A13 1.98643 0.00001 0.00000 0.00012 0.00012 1.98655 A14 1.68325 -0.00002 0.00000 -0.00010 -0.00010 1.68315 A15 1.75503 0.00001 0.00000 0.00027 0.00027 1.75530 A16 2.06262 0.00001 0.00000 0.00023 0.00023 2.06285 A17 2.06258 0.00002 0.00000 0.00027 0.00027 2.06285 A18 2.10361 -0.00003 0.00000 -0.00049 -0.00049 2.10313 A19 1.77761 0.00001 0.00000 0.00000 0.00000 1.77761 A20 1.75493 0.00002 0.00000 0.00035 0.00035 1.75527 A21 1.68307 -0.00001 0.00000 0.00000 0.00000 1.68308 A22 2.07708 -0.00003 0.00000 -0.00014 -0.00014 2.07694 A23 2.07506 0.00000 0.00000 -0.00017 -0.00017 2.07490 A24 1.98644 0.00001 0.00000 0.00012 0.00012 1.98656 A25 1.77753 0.00001 0.00000 -0.00001 -0.00001 1.77752 A26 1.68326 -0.00002 0.00000 -0.00011 -0.00011 1.68315 A27 1.75502 0.00001 0.00000 0.00028 0.00028 1.75530 A28 2.07496 0.00001 0.00000 -0.00012 -0.00012 2.07485 A29 2.07708 -0.00002 0.00000 -0.00009 -0.00009 2.07699 A30 1.98643 0.00001 0.00000 0.00012 0.00012 1.98655 D1 0.31497 0.00001 0.00000 0.00043 0.00043 0.31540 D2 2.87087 -0.00001 0.00000 0.00013 0.00013 2.87101 D3 -1.59242 -0.00001 0.00000 0.00009 0.00009 -1.59233 D4 3.10210 0.00001 0.00000 0.00052 0.00052 3.10263 D5 -0.62518 -0.00001 0.00000 0.00023 0.00023 -0.62495 D6 1.19471 -0.00001 0.00000 0.00018 0.00018 1.19489 D7 -2.87079 -0.00001 0.00000 -0.00040 -0.00040 -2.87119 D8 -0.31508 -0.00001 0.00000 -0.00052 -0.00052 -0.31560 D9 1.59236 0.00000 0.00000 -0.00023 -0.00023 1.59213 D10 0.62526 0.00000 0.00000 -0.00049 -0.00049 0.62477 D11 -3.10223 -0.00001 0.00000 -0.00060 -0.00060 -3.10283 D12 -1.19478 0.00001 0.00000 -0.00032 -0.00032 -1.19510 D13 -0.95893 -0.00003 0.00000 -0.00042 -0.00042 -0.95935 D14 -3.10383 -0.00001 0.00000 -0.00040 -0.00040 -3.10422 D15 1.15927 -0.00002 0.00000 -0.00060 -0.00060 1.15868 D16 -3.10383 -0.00001 0.00000 -0.00039 -0.00039 -3.10422 D17 1.03446 0.00001 0.00000 -0.00037 -0.00037 1.03409 D18 -0.98563 -0.00001 0.00000 -0.00057 -0.00057 -0.98620 D19 1.15927 -0.00002 0.00000 -0.00059 -0.00059 1.15868 D20 -0.98563 -0.00001 0.00000 -0.00057 -0.00057 -0.98620 D21 -3.00571 -0.00002 0.00000 -0.00077 -0.00077 -3.00648 D22 0.95912 0.00003 0.00000 0.00067 0.00067 0.95978 D23 -1.15902 0.00002 0.00000 0.00083 0.00083 -1.15819 D24 3.10402 0.00001 0.00000 0.00067 0.00067 3.10469 D25 -1.15902 0.00002 0.00000 0.00083 0.00083 -1.15819 D26 3.00603 0.00001 0.00000 0.00099 0.00099 3.00702 D27 0.98589 0.00000 0.00000 0.00083 0.00083 0.98672 D28 3.10402 0.00001 0.00000 0.00067 0.00067 3.10469 D29 0.98589 0.00000 0.00000 0.00083 0.00083 0.98672 D30 -1.03426 -0.00001 0.00000 0.00068 0.00068 -1.03358 D31 -1.59239 -0.00001 0.00000 0.00005 0.00005 -1.59233 D32 0.31498 0.00001 0.00000 0.00042 0.00042 0.31540 D33 2.87089 -0.00001 0.00000 0.00012 0.00012 2.87101 D34 1.19473 -0.00001 0.00000 0.00017 0.00017 1.19490 D35 3.10210 0.00001 0.00000 0.00053 0.00053 3.10263 D36 -0.62518 -0.00001 0.00000 0.00023 0.00023 -0.62495 D37 1.59232 0.00000 0.00000 -0.00020 -0.00020 1.59212 D38 -2.87082 -0.00001 0.00000 -0.00037 -0.00037 -2.87119 D39 -0.31511 -0.00001 0.00000 -0.00049 -0.00049 -0.31560 D40 -1.19480 0.00001 0.00000 -0.00030 -0.00030 -1.19510 D41 0.62525 0.00000 0.00000 -0.00048 -0.00048 0.62477 D42 -3.10223 -0.00001 0.00000 -0.00059 -0.00059 -3.10282 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001468 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-1.695363D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0206 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1795 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1772 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5284 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0073 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8926 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8499 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8148 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5512 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.4319 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.887 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0073 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8454 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8142 -DE/DX = 0.0 ! ! A14 A(7,6,14) 96.4429 -DE/DX = 0.0 ! ! A15 A(8,6,14) 100.556 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1795 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1772 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5281 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8496 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.55 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4331 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0077 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8923 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8148 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.845 -DE/DX = 0.0 ! ! A26 A(6,14,15) 96.4437 -DE/DX = 0.0 ! ! A27 A(6,14,16) 100.5553 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8867 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0077 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8143 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0465 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4888 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2391 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7375 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8202 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4518 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.484 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.053 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.2355 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.8246 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7444 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -68.4559 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.9424 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.8361 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 66.4214 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.8362 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 59.2701 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.4724 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 66.4215 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.4723 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -172.2148 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.9533 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -66.4068 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 177.8473 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -66.407 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 172.2329 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.4871 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 177.8473 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.4872 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -59.2587 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.2369 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0472 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4899 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 68.453 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7372 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8201 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 91.2333 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.4857 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0543 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -68.457 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.824 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7446 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406070 -0.000870 -0.308209 2 1 0 -1.775958 -0.001138 -1.318488 3 6 0 -0.983219 1.205744 0.235318 4 1 0 -1.297183 2.125003 -0.227460 5 1 0 -0.852226 1.278287 1.299079 6 6 0 -0.981869 -1.206969 0.235415 7 1 0 -0.850892 -1.279202 1.299201 8 1 0 -1.294897 -2.126619 -0.227224 9 6 0 1.406066 0.000726 0.308198 10 1 0 1.775918 0.000870 1.318491 11 6 0 0.981853 1.206859 -0.235331 12 1 0 1.294752 2.126477 0.227455 13 1 0 0.850799 1.279252 -1.299095 14 6 0 0.983245 -1.205848 -0.235446 15 1 0 0.852363 -1.278210 -1.299236 16 1 0 1.297304 -2.125152 0.227181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075863 0.000000 3 C 1.389295 2.121158 0.000000 4 H 2.130190 2.437220 1.075999 0.000000 5 H 2.127524 3.056447 1.074249 1.801455 0.000000 6 C 1.389298 2.121136 2.412713 3.378714 2.706415 7 H 2.127469 3.056385 2.706347 3.757457 2.557489 8 H 2.130195 2.437201 3.378717 4.251623 3.757518 9 C 2.878901 3.573708 2.676951 3.479518 2.777389 10 H 3.573682 4.423741 3.199659 4.043001 2.922209 11 C 2.676957 3.199689 2.020649 2.457042 2.392355 12 H 3.479508 4.043012 2.457024 2.631555 2.545057 13 H 2.777414 2.922264 2.392373 2.545098 3.106575 14 C 2.676956 3.199610 3.147121 4.036704 3.448861 15 H 2.777454 2.922217 3.448803 4.165466 4.023996 16 H 3.479576 4.042953 4.036795 5.000188 4.165674 6 7 8 9 10 6 C 0.000000 7 H 1.074250 0.000000 8 H 1.076001 1.801452 0.000000 9 C 2.676949 2.777438 3.479580 0.000000 10 H 3.199580 2.922171 4.042938 1.075863 0.000000 11 C 3.147121 3.448803 4.036798 1.389294 2.121158 12 H 4.036697 4.165462 5.000184 2.130195 2.437229 13 H 3.448868 4.024001 4.165679 2.127521 3.056446 14 C 2.020738 2.392609 2.457197 1.389297 2.121136 15 H 2.392621 3.106920 2.545532 2.127465 3.056385 16 H 2.457185 2.545506 2.631728 2.130199 2.437210 11 12 13 14 15 11 C 0.000000 12 H 1.075999 0.000000 13 H 1.074249 1.801455 0.000000 14 C 2.412707 3.378713 2.706402 0.000000 15 H 2.706331 3.757444 2.557463 1.074250 0.000000 16 H 3.378716 4.251629 3.757506 1.076001 1.801453 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412440 0.000019 0.277554 2 1 0 -1.804207 0.000082 1.279552 3 6 0 -0.977188 -1.206357 -0.256630 4 1 0 -1.300620 -2.125792 0.199227 5 1 0 -0.823055 -1.278830 -1.317291 6 6 0 -0.977201 1.206356 -0.256737 7 1 0 -0.823165 1.278659 -1.317425 8 1 0 -1.300734 2.125831 0.198970 9 6 0 1.412435 0.000013 -0.277562 10 1 0 1.804166 0.000074 -1.279574 11 6 0 0.977187 -1.206358 0.256634 12 1 0 1.300594 -2.125801 -0.199224 13 1 0 0.823074 -1.278821 1.317299 14 6 0 0.977210 1.206349 0.256741 15 1 0 0.823188 1.278641 1.317432 16 1 0 1.300735 2.125828 -0.198964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896311 4.0335037 2.4711773 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57227 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33706 -0.28107 Alpha virt. eigenvalues -- 0.14418 0.20668 0.27998 0.28794 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34108 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97942 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09163 1.12137 1.14688 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40629 1.41958 1.43375 Alpha virt. eigenvalues -- 1.45971 1.48823 1.61273 1.62750 1.67665 Alpha virt. eigenvalues -- 1.77721 1.95819 2.00057 2.28258 2.30776 Alpha virt. eigenvalues -- 2.75353 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303578 0.407693 0.438483 -0.044486 -0.049692 0.438477 2 H 0.407693 0.468776 -0.042397 -0.002379 0.002274 -0.042400 3 C 0.438483 -0.042397 5.372982 0.387630 0.397062 -0.112725 4 H -0.044486 -0.002379 0.387630 0.471786 -0.024086 0.003382 5 H -0.049692 0.002274 0.397062 -0.024086 0.474368 0.000559 6 C 0.438477 -0.042400 -0.112725 0.003382 0.000559 5.372914 7 H -0.049705 0.002274 0.000558 -0.000042 0.001850 0.397061 8 H -0.044484 -0.002380 0.003382 -0.000062 -0.000042 0.387630 9 C -0.052698 0.000010 -0.055778 0.001085 -0.006377 -0.055773 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055776 0.000219 0.093328 -0.010553 -0.020989 -0.018450 12 H 0.001085 -0.000016 -0.010554 -0.000291 -0.000564 0.000187 13 H -0.006377 0.000397 -0.020987 -0.000564 0.000958 0.000460 14 C -0.055772 0.000218 -0.018449 0.000187 0.000460 0.093354 15 H -0.006375 0.000397 0.000460 -0.000011 -0.000005 -0.020973 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 7 8 9 10 11 12 1 C -0.049705 -0.044484 -0.052698 0.000010 -0.055776 0.001085 2 H 0.002274 -0.002380 0.000010 0.000004 0.000219 -0.000016 3 C 0.000558 0.003382 -0.055778 0.000219 0.093328 -0.010554 4 H -0.000042 -0.000062 0.001085 -0.000016 -0.010553 -0.000291 5 H 0.001850 -0.000042 -0.006377 0.000397 -0.020989 -0.000564 6 C 0.397061 0.387630 -0.055773 0.000218 -0.018450 0.000187 7 H 0.474385 -0.024087 -0.006376 0.000397 0.000460 -0.000011 8 H -0.024087 0.471785 0.001084 -0.000016 0.000187 0.000000 9 C -0.006376 0.001084 5.303582 0.407693 0.438484 -0.044485 10 H 0.000397 -0.000016 0.407693 0.468777 -0.042397 -0.002379 11 C 0.000460 0.000187 0.438484 -0.042397 5.372982 0.387630 12 H -0.000011 0.000000 -0.044485 -0.002379 0.387630 0.471785 13 H -0.000005 -0.000011 -0.049692 0.002274 0.397062 -0.024085 14 C -0.020974 -0.010547 0.438477 -0.042400 -0.112727 0.003382 15 H 0.000957 -0.000562 -0.049705 0.002274 0.000558 -0.000042 16 H -0.000562 -0.000291 -0.044484 -0.002380 0.003382 -0.000062 13 14 15 16 1 C -0.006377 -0.055772 -0.006375 0.001084 2 H 0.000397 0.000218 0.000397 -0.000016 3 C -0.020987 -0.018449 0.000460 0.000187 4 H -0.000564 0.000187 -0.000011 0.000000 5 H 0.000958 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093354 -0.020973 -0.010548 7 H -0.000005 -0.020974 0.000957 -0.000562 8 H -0.000011 -0.010547 -0.000562 -0.000291 9 C -0.049692 0.438477 -0.049705 -0.044484 10 H 0.002274 -0.042400 0.002274 -0.002380 11 C 0.397062 -0.112727 0.000558 0.003382 12 H -0.024085 0.003382 -0.000042 -0.000062 13 H 0.474367 0.000558 0.001851 -0.000042 14 C 0.000558 5.372914 0.397061 0.387630 15 H 0.001851 0.397061 0.474384 -0.024087 16 H -0.000042 0.387630 -0.024087 0.471783 Mulliken charges: 1 1 C -0.225045 2 H 0.207327 3 C -0.433400 4 H 0.218420 5 H 0.223836 6 C -0.433374 7 H 0.223819 8 H 0.218416 9 C -0.225046 10 H 0.207326 11 C -0.433399 12 H 0.218421 13 H 0.223835 14 C -0.433372 15 H 0.223819 16 H 0.218418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017719 3 C 0.008856 6 C 0.008862 9 C -0.017720 11 C 0.008857 14 C 0.008864 Electronic spatial extent (au): = 569.9632 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= -44.3774 YY= -35.6387 ZZ= -36.8763 XY= 0.0000 XZ= -2.0244 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0878 XY= 0.0000 XZ= -2.0244 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= -0.0003 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0022 XXZ= 0.0003 XZZ= 0.0001 YZZ= -0.0005 YYZ= -0.0001 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6953 YYYY= -308.3039 ZZZZ= -86.4881 XXXY= 0.0002 XXXZ= -13.2325 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -2.6495 ZZZY= 0.0000 XXYY= -111.5114 XXZZ= -73.4661 YYZZ= -68.8254 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317457617416D+02 E-N=-1.001831523103D+03 KE= 2.312257627785D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RHF|3-21G|C6H10|CYK13|13-Oct-2015|0 ||# opt=(ts,modredundant) hf/3-21g geom=connectivity integral=grid=ult rafine||2-5-1 chair opt freeze 2||0,1|C,-1.406070092,-0.0008696104,-0. 3082087743|H,-1.775957624,-0.0011382182,-1.3184881702|C,-0.9832192359, 1.2057435303,0.2353178509|H,-1.2971833806,2.1250027425,-0.2274601971|H ,-0.8522256454,1.278286684,1.2990794028|C,-0.9818689729,-1.2069687088, 0.2354148931|H,-0.8508915879,-1.2792019647,1.2992008053|H,-1.294896877 4,-2.1266194403,-0.227223697|C,1.4060662717,0.0007255214,0.3081980344| H,1.775917604,0.0008699606,1.3184909017|C,0.9818531502,1.2068590189,-0 .2353306844|H,1.2947520263,2.1264768781,0.2274554608|H,0.8507990909,1. 2792521583,-1.2990952516|C,0.9832446062,-1.2058478261,-0.2354463616|H, 0.852363085,-1.2782101098,-1.2992356799|H,1.2973043418,-2.1251515958,0 .2271813671||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=2 .026e-009|RMSF=2.089e-005|Dipole=-0.000005,0.000015,-0.0000021|Quadrup ole=-4.087432,2.4723797,1.6150523,-0.00374,1.3824131,0.0007932|PG=C01 [X(C6H10)]||@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 14:34:02 2015.