Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10644. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\repeat(d)_chair_opt_frozen.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,11=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=1,11=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=1,11=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; ---------------------- opt_chair_ts_guess_(c) ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.38165 0.1397 -0.86038 H 2.33775 -0.347 -0.91552 H 1.42048 1.21084 -0.81204 C 0.25803 -0.48399 -1.36659 H 0.31963 -1.53434 -1.5921 C -0.99473 0.0931 -1.29278 H -1.85081 -0.42903 -1.67827 H -1.08861 1.16164 -1.26849 C -1.38165 -0.1397 0.86038 H -2.33775 0.347 0.91552 H -1.42048 -1.21084 0.81204 C -0.25803 0.48399 1.36659 H -0.31963 1.53434 1.5921 C 0.99473 -0.0931 1.29278 H 1.85081 0.42903 1.67827 H 1.08861 -1.16164 1.26849 Add virtual bond connecting atoms C9 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 9 D B 1 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 estimate D2E/DX2 ! ! R2 R(1,3) 1.0729 estimate D2E/DX2 ! ! R3 R(1,4) 1.3812 estimate D2E/DX2 ! ! R4 R(1,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.076 estimate D2E/DX2 ! ! R6 R(4,6) 1.3813 estimate D2E/DX2 ! ! R7 R(6,7) 1.0743 estimate D2E/DX2 ! ! R8 R(6,8) 1.0729 estimate D2E/DX2 ! ! R9 R(6,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0743 estimate D2E/DX2 ! ! R11 R(9,11) 1.0729 estimate D2E/DX2 ! ! R12 R(9,12) 1.3812 estimate D2E/DX2 ! ! R13 R(12,13) 1.076 estimate D2E/DX2 ! ! R14 R(12,14) 1.3813 estimate D2E/DX2 ! ! R15 R(14,15) 1.0743 estimate D2E/DX2 ! ! R16 R(14,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9867 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0413 estimate D2E/DX2 ! ! A3 A(2,1,14) 99.1386 estimate D2E/DX2 ! ! A4 A(3,1,4) 119.7853 estimate D2E/DX2 ! ! A5 A(3,1,14) 93.8939 estimate D2E/DX2 ! ! A6 A(4,1,14) 99.6617 estimate D2E/DX2 ! ! A7 A(1,4,5) 118.0998 estimate D2E/DX2 ! ! A8 A(1,4,6) 121.9766 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.0954 estimate D2E/DX2 ! ! A10 A(4,6,7) 120.0339 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.7794 estimate D2E/DX2 ! ! A12 A(4,6,9) 99.6482 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.9878 estimate D2E/DX2 ! ! A14 A(7,6,9) 99.1843 estimate D2E/DX2 ! ! A15 A(8,6,9) 93.89 estimate D2E/DX2 ! ! A16 A(6,9,10) 99.1386 estimate D2E/DX2 ! ! A17 A(6,9,11) 93.8939 estimate D2E/DX2 ! ! A18 A(6,9,12) 99.6617 estimate D2E/DX2 ! ! A19 A(10,9,11) 114.9867 estimate D2E/DX2 ! ! A20 A(10,9,12) 120.0413 estimate D2E/DX2 ! ! A21 A(11,9,12) 119.7853 estimate D2E/DX2 ! ! A22 A(9,12,13) 118.0998 estimate D2E/DX2 ! ! A23 A(9,12,14) 121.9766 estimate D2E/DX2 ! ! A24 A(13,12,14) 118.0954 estimate D2E/DX2 ! ! A25 A(1,14,12) 99.6482 estimate D2E/DX2 ! ! A26 A(1,14,15) 99.1843 estimate D2E/DX2 ! ! A27 A(1,14,16) 93.89 estimate D2E/DX2 ! ! A28 A(12,14,15) 120.0339 estimate D2E/DX2 ! ! A29 A(12,14,16) 119.7794 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.9878 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 14.3683 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 178.672 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 167.6512 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -28.0451 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -92.1645 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 72.1392 estimate D2E/DX2 ! ! D7 D(2,1,14,12) -177.7837 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 59.4119 estimate D2E/DX2 ! ! D9 D(2,1,14,16) -56.6852 estimate D2E/DX2 ! ! D10 D(3,1,14,12) 66.1266 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -56.6778 estimate D2E/DX2 ! ! D12 D(3,1,14,16) -172.7749 estimate D2E/DX2 ! ! D13 D(4,1,14,12) -54.9814 estimate D2E/DX2 ! ! D14 D(4,1,14,15) -177.7858 estimate D2E/DX2 ! ! D15 D(4,1,14,16) 66.1171 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -178.7086 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 28.0377 estimate D2E/DX2 ! ! D18 D(1,4,6,9) -72.132 estimate D2E/DX2 ! ! D19 D(5,4,6,7) -14.4042 estimate D2E/DX2 ! ! D20 D(5,4,6,8) -167.6579 estimate D2E/DX2 ! ! D21 D(5,4,6,9) 92.1723 estimate D2E/DX2 ! ! D22 D(4,6,9,10) 177.7837 estimate D2E/DX2 ! ! D23 D(4,6,9,11) -66.1266 estimate D2E/DX2 ! ! D24 D(4,6,9,12) 54.9814 estimate D2E/DX2 ! ! D25 D(7,6,9,10) -59.4119 estimate D2E/DX2 ! ! D26 D(7,6,9,11) 56.6778 estimate D2E/DX2 ! ! D27 D(7,6,9,12) 177.7858 estimate D2E/DX2 ! ! D28 D(8,6,9,10) 56.6852 estimate D2E/DX2 ! ! D29 D(8,6,9,11) 172.7749 estimate D2E/DX2 ! ! D30 D(8,6,9,12) -66.1171 estimate D2E/DX2 ! ! D31 D(6,9,12,13) 92.1645 estimate D2E/DX2 ! ! D32 D(6,9,12,14) -72.1392 estimate D2E/DX2 ! ! D33 D(10,9,12,13) -14.3683 estimate D2E/DX2 ! ! D34 D(10,9,12,14) -178.672 estimate D2E/DX2 ! ! D35 D(11,9,12,13) -167.6512 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 28.0451 estimate D2E/DX2 ! ! D37 D(9,12,14,1) 72.132 estimate D2E/DX2 ! ! D38 D(9,12,14,15) 178.7086 estimate D2E/DX2 ! ! D39 D(9,12,14,16) -28.0377 estimate D2E/DX2 ! ! D40 D(13,12,14,1) -92.1723 estimate D2E/DX2 ! ! D41 D(13,12,14,15) 14.4042 estimate D2E/DX2 ! ! D42 D(13,12,14,16) 167.6579 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 1.381650 0.139703 -0.860382 2 1 0 2.337747 -0.347002 -0.915523 3 1 0 1.420476 1.210843 -0.812039 4 6 0 0.258028 -0.483994 -1.366586 5 1 0 0.319628 -1.534335 -1.592104 6 6 0 -0.994726 0.093098 -1.292778 7 1 0 -1.850811 -0.429028 -1.678268 8 1 0 -1.088609 1.161642 -1.268489 9 6 0 -1.381650 -0.139703 0.860382 10 1 0 -2.337747 0.347002 0.915523 11 1 0 -1.420476 -1.210843 0.812039 12 6 0 -0.258028 0.483994 1.366586 13 1 0 -0.319628 1.534335 1.592104 14 6 0 0.994726 -0.093098 1.292778 15 1 0 1.850811 0.429028 1.678268 16 1 0 1.088609 -1.161642 1.268489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074264 0.000000 3 H 1.072933 1.810794 0.000000 4 C 1.381219 2.132476 2.128680 0.000000 5 H 2.113223 2.437278 3.058818 1.076044 0.000000 6 C 2.415843 3.382511 2.704378 1.381259 2.113211 7 H 3.382483 4.258230 3.760432 2.132456 2.437197 8 H 2.704273 3.760386 2.550740 2.128655 3.058783 9 C 3.267249 4.126829 3.531696 2.786838 3.294546 10 H 4.126829 5.068985 4.225510 3.554803 4.109655 11 H 3.531696 4.225510 4.071020 2.844661 2.985383 12 C 2.786838 3.554803 2.844661 2.945089 3.627835 13 H 3.294546 4.109655 2.985383 3.627835 4.468172 14 C 2.200001 2.597069 2.512326 2.787067 3.294763 15 H 2.597800 2.750833 2.645383 3.555517 4.110310 16 H 2.512263 2.644597 3.172920 2.844766 2.985503 6 7 8 9 10 6 C 0.000000 7 H 1.074291 0.000000 8 H 1.072935 1.810829 0.000000 9 C 2.200001 2.597800 2.512263 0.000000 10 H 2.597069 2.750833 2.644597 1.074264 0.000000 11 H 2.512326 2.645383 3.172920 1.072933 1.810794 12 C 2.787067 3.555517 2.844766 1.381219 2.132476 13 H 3.294763 4.110310 2.985503 2.113223 2.437278 14 C 3.267672 4.127595 3.531961 2.415843 3.382511 15 H 4.127595 5.069970 4.226143 3.382483 4.258230 16 H 3.531961 4.226143 4.071141 2.704273 3.760386 11 12 13 14 15 11 H 0.000000 12 C 2.128680 0.000000 13 H 3.058818 1.076044 0.000000 14 C 2.704378 1.381259 2.113211 0.000000 15 H 3.760432 2.132456 2.437197 1.074291 0.000000 16 H 2.550740 2.128655 3.058783 1.072935 1.810829 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381650 0.139703 -0.860382 2 1 0 2.337747 -0.347002 -0.915523 3 1 0 1.420476 1.210843 -0.812039 4 6 0 0.258028 -0.483994 -1.366586 5 1 0 0.319628 -1.534335 -1.592104 6 6 0 -0.994726 0.093098 -1.292778 7 1 0 -1.850811 -0.429028 -1.678268 8 1 0 -1.088609 1.161642 -1.268489 9 6 0 -1.381650 -0.139703 0.860382 10 1 0 -2.337747 0.347002 0.915523 11 1 0 -1.420476 -1.210843 0.812039 12 6 0 -0.258028 0.483994 1.366586 13 1 0 -0.319628 1.534335 1.592104 14 6 0 0.994726 -0.093098 1.292778 15 1 0 1.850811 0.429028 1.678268 16 1 0 1.088609 -1.161642 1.268489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5622343 3.6633822 2.3298579 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7198203408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615185106 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17052 -11.16987 -11.16962 -11.16937 -11.15290 Alpha occ. eigenvalues -- -11.15289 -1.08958 -1.03949 -0.94007 -0.87945 Alpha occ. eigenvalues -- -0.75814 -0.74717 -0.65313 -0.63692 -0.60336 Alpha occ. eigenvalues -- -0.57890 -0.52958 -0.51246 -0.50424 -0.49620 Alpha occ. eigenvalues -- -0.47968 -0.30278 -0.30055 Alpha virt. eigenvalues -- 0.15805 0.16893 0.28177 0.28798 0.31311 Alpha virt. eigenvalues -- 0.31977 0.32728 0.32983 0.37699 0.38178 Alpha virt. eigenvalues -- 0.38744 0.38745 0.41750 0.53953 0.54001 Alpha virt. eigenvalues -- 0.58236 0.58638 0.87527 0.88086 0.88582 Alpha virt. eigenvalues -- 0.93203 0.98209 0.99652 1.06217 1.07164 Alpha virt. eigenvalues -- 1.07218 1.08354 1.11645 1.13244 1.18318 Alpha virt. eigenvalues -- 1.24297 1.30025 1.30330 1.31627 1.33876 Alpha virt. eigenvalues -- 1.34739 1.38106 1.40388 1.41098 1.43296 Alpha virt. eigenvalues -- 1.46200 1.51024 1.60786 1.64796 1.65614 Alpha virt. eigenvalues -- 1.75807 1.86364 1.97227 2.23360 2.26226 Alpha virt. eigenvalues -- 2.66224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304142 0.389704 0.397105 0.441304 -0.040904 -0.106033 2 H 0.389704 0.470989 -0.023633 -0.046111 -0.002141 0.003066 3 H 0.397105 -0.023633 0.469686 -0.051639 0.002195 0.000587 4 C 0.441304 -0.046111 -0.051639 5.272663 0.405897 0.441265 5 H -0.040904 -0.002141 0.002195 0.405897 0.464224 -0.040911 6 C -0.106033 0.003066 0.000587 0.441265 -0.040911 5.304131 7 H 0.003066 -0.000058 -0.000016 -0.046114 -0.002142 0.389704 8 H 0.000590 -0.000016 0.001810 -0.051646 0.002195 0.397096 9 C -0.016885 0.000124 0.000322 -0.036274 0.000131 0.096416 10 H 0.000124 0.000000 -0.000005 0.000513 -0.000007 -0.006589 11 H 0.000322 -0.000005 0.000002 -0.003747 0.000265 -0.011859 12 C -0.036274 0.000513 -0.003747 -0.038394 0.000025 -0.036246 13 H 0.000131 -0.000007 0.000265 0.000025 0.000003 0.000133 14 C 0.096416 -0.006589 -0.011859 -0.036246 0.000133 -0.016859 15 H -0.006577 -0.000046 -0.000246 0.000512 -0.000007 0.000124 16 H -0.011867 -0.000247 0.000524 -0.003744 0.000265 0.000322 7 8 9 10 11 12 1 C 0.003066 0.000590 -0.016885 0.000124 0.000322 -0.036274 2 H -0.000058 -0.000016 0.000124 0.000000 -0.000005 0.000513 3 H -0.000016 0.001810 0.000322 -0.000005 0.000002 -0.003747 4 C -0.046114 -0.051646 -0.036274 0.000513 -0.003747 -0.038394 5 H -0.002142 0.002195 0.000131 -0.000007 0.000265 0.000025 6 C 0.389704 0.397096 0.096416 -0.006589 -0.011859 -0.036246 7 H 0.471007 -0.023633 -0.006577 -0.000046 -0.000246 0.000512 8 H -0.023633 0.469701 -0.011867 -0.000247 0.000524 -0.003744 9 C -0.006577 -0.011867 5.304142 0.389704 0.397105 0.441304 10 H -0.000046 -0.000247 0.389704 0.470989 -0.023633 -0.046111 11 H -0.000246 0.000524 0.397105 -0.023633 0.469686 -0.051639 12 C 0.000512 -0.003744 0.441304 -0.046111 -0.051639 5.272663 13 H -0.000007 0.000265 -0.040904 -0.002141 0.002195 0.405897 14 C 0.000124 0.000322 -0.106033 0.003066 0.000587 0.441265 15 H 0.000000 -0.000005 0.003066 -0.000058 -0.000016 -0.046114 16 H -0.000005 0.000002 0.000590 -0.000016 0.001810 -0.051646 13 14 15 16 1 C 0.000131 0.096416 -0.006577 -0.011867 2 H -0.000007 -0.006589 -0.000046 -0.000247 3 H 0.000265 -0.011859 -0.000246 0.000524 4 C 0.000025 -0.036246 0.000512 -0.003744 5 H 0.000003 0.000133 -0.000007 0.000265 6 C 0.000133 -0.016859 0.000124 0.000322 7 H -0.000007 0.000124 0.000000 -0.000005 8 H 0.000265 0.000322 -0.000005 0.000002 9 C -0.040904 -0.106033 0.003066 0.000590 10 H -0.002141 0.003066 -0.000058 -0.000016 11 H 0.002195 0.000587 -0.000016 0.001810 12 C 0.405897 0.441265 -0.046114 -0.051646 13 H 0.464224 -0.040911 -0.002142 0.002195 14 C -0.040911 5.304131 0.389704 0.397096 15 H -0.002142 0.389704 0.471007 -0.023633 16 H 0.002195 0.397096 -0.023633 0.469701 Mulliken charges: 1 1 C -0.414364 2 H 0.214459 3 H 0.218649 4 C -0.248263 5 H 0.210780 6 C -0.414346 7 H 0.214433 8 H 0.218653 9 C -0.414364 10 H 0.214459 11 H 0.218649 12 C -0.248263 13 H 0.210780 14 C -0.414346 15 H 0.214433 16 H 0.218653 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018744 4 C -0.037483 6 C 0.018739 9 C 0.018744 12 C -0.037483 14 C 0.018739 Electronic spatial extent (au): = 594.6813 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= -35.8951 YY= -36.2494 ZZ= -44.0628 XY= -0.1541 XZ= 1.5209 YZ= 0.9128 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8407 YY= 2.4863 ZZ= -5.3270 XY= -0.1541 XZ= 1.5209 YZ= 0.9128 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.5270 YYYY= -90.5421 ZZZZ= -436.1273 XXXY= -0.8504 XXXZ= 7.8604 YYYX= 0.6410 YYYZ= -15.9104 ZZZX= 16.1452 ZZZY= -12.9851 XXYY= -68.8227 XXZZ= -118.2820 YYZZ= -76.6446 XXYZ= -2.2518 YYXZ= 1.7075 ZZXY= 0.8396 N-N= 2.277198203408D+02 E-N=-9.937123971481D+02 KE= 2.311161156562D+02 Symmetry AG KE= 1.142074308671D+02 Symmetry AU KE= 1.169086847891D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001847995 -0.001109145 0.011106158 2 1 -0.000007756 -0.000002549 -0.000038894 3 1 -0.000030517 -0.000018793 -0.000014336 4 6 -0.000025919 -0.000095383 0.000053142 5 1 0.000000753 0.000034418 0.000013705 6 6 -0.002063680 -0.001119542 0.011016614 7 1 0.000017890 0.000001688 0.000020183 8 1 0.000027163 -0.000017372 -0.000003420 9 6 0.001847995 0.001109145 -0.011106158 10 1 0.000007756 0.000002549 0.000038894 11 1 0.000030517 0.000018793 0.000014336 12 6 0.000025919 0.000095383 -0.000053142 13 1 -0.000000753 -0.000034418 -0.000013705 14 6 0.002063680 0.001119542 -0.011016614 15 1 -0.000017890 -0.000001688 -0.000020183 16 1 -0.000027163 0.000017372 0.000003420 ------------------------------------------------------------------- Cartesian Forces: Max 0.011106158 RMS 0.003258890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011309442 RMS 0.001705109 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071905 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 1.381395 0.139567 -0.859184 2 1 0 2.337482 -0.347190 -0.914034 3 1 0 1.420232 1.210704 -0.810790 4 6 0 0.257946 -0.484001 -1.365955 5 1 0 0.319601 -1.534331 -1.591510 6 6 0 -0.994784 0.093191 -1.292685 7 1 0 -1.850769 -0.428863 -1.678495 8 1 0 -1.088657 1.161734 -1.268347 9 6 0 -1.381668 -0.139796 0.860275 10 1 0 -2.337782 0.346837 0.915752 11 1 0 -1.420468 -1.210935 0.811890 12 6 0 -0.257884 0.484002 1.365966 13 1 0 -0.319444 1.534334 1.591538 14 6 0 0.994904 -0.092964 1.291566 15 1 0 1.851081 0.429216 1.676780 16 1 0 1.088814 -1.161504 1.267233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074264 0.000000 3 H 1.072933 1.810812 0.000000 4 C 1.381228 2.132469 2.128648 0.000000 5 H 2.113206 2.437237 3.058779 1.076044 0.000000 6 C 2.415843 3.382500 2.704322 1.381249 2.113228 7 H 3.382494 4.258230 3.760391 2.132463 2.437239 8 H 2.704329 3.760428 2.550741 2.128687 3.058822 9 C 3.266359 4.125926 3.530857 2.786200 3.293978 10 H 4.126213 5.068322 4.224912 3.554473 4.109360 11 H 3.530832 4.224578 4.070258 2.844031 2.984753 12 C 2.785169 3.553197 2.842962 2.943892 3.626820 13 H 3.293064 4.108197 2.983687 3.626820 4.467313 14 C 2.197538 2.594576 2.510051 2.785397 3.293281 15 H 2.595306 2.748038 2.642794 3.553911 4.108852 16 H 2.509988 2.642008 3.171023 2.843067 2.983806 6 7 8 9 10 6 C 0.000000 7 H 1.074291 0.000000 8 H 1.072935 1.810811 0.000000 9 C 2.199818 2.597878 2.512144 0.000000 10 H 2.597147 2.751183 2.644742 1.074264 0.000000 11 H 2.512207 2.645527 3.172861 1.072933 1.810775 12 C 2.786428 3.555187 2.844136 1.381209 2.132483 13 H 3.294195 4.110015 2.984873 2.113239 2.437320 14 C 3.266782 4.126978 3.531097 2.415843 3.382522 15 H 4.126691 5.069306 4.225212 3.382472 4.258230 16 H 3.531122 4.225545 4.070379 2.704216 3.760345 11 12 13 14 15 11 H 0.000000 12 C 2.128712 0.000000 13 H 3.058858 1.076044 0.000000 14 C 2.704435 1.381268 2.113195 0.000000 15 H 3.760473 2.132449 2.437156 1.074291 0.000000 16 H 2.550740 2.128623 3.058743 1.072935 1.810848 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CI [X(C6H10)] New FWG=C01 [X(C6H10)] 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 1.067948 1.208780 -0.253553 2 1 0 1.354180 2.130331 0.218526 3 1 0 0.892236 1.276110 -1.309857 4 6 0 1.440122 0.001326 0.304419 5 1 0 1.804047 0.001721 1.317054 6 6 0 1.071377 -1.207061 -0.253861 7 1 0 1.360578 -2.127894 0.217869 8 1 0 0.895705 -1.274628 -1.310158 9 6 0 -1.069032 -1.208839 0.253922 10 1 0 -1.355865 -2.130306 -0.217956 11 1 0 -0.893322 -1.276131 1.310228 12 6 0 -1.440123 -0.001243 -0.304419 13 1 0 -1.804047 -0.001540 -1.317054 14 6 0 -1.070292 1.207004 0.253492 15 1 0 -1.358893 2.127922 -0.218439 16 1 0 -0.894619 1.274609 1.309787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5622998 3.6668106 2.3312272 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 227.7592086063 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\repeat(d)_chair_opt_frozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.575756 0.507955 0.421992 -0.482090 Ang= 109.69 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) = -231.615241459 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 -0.001755892 -0.001021027 0.011306107 2 1 0.000001247 0.000011630 -0.000083093 3 1 -0.000003545 -0.000010751 -0.000095920 4 6 -0.000274935 -0.000111601 -0.000126568 5 1 -0.000007691 0.000033018 0.000015103 6 6 -0.001890006 -0.001182990 0.010851892 7 1 0.000014980 -0.000008621 0.000037363 8 1 0.000028489 -0.000021520 0.000012435 9 6 0.001949973 0.001178027 -0.010891231 10 1 0.000010707 0.000012838 0.000021691 11 1 0.000037190 0.000023098 -0.000000066 12 6 -0.000270898 0.000100868 0.000027320 13 1 -0.000008199 -0.000033322 -0.000018023 14 6 0.002223448 0.001036398 -0.011170658 15 1 -0.000024486 -0.000015824 0.000024316 16 1 -0.000030381 0.000009779 0.000089332 ------------------------------------------------------------------- Cartesian Forces: Max 0.011306107 RMS 0.003258077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011231418 RMS 0.001687510 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071905 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 1.381668 0.139796 -0.860275 2 1 0 2.337782 -0.346837 -0.915752 3 1 0 1.420468 1.210935 -0.811890 4 6 0 0.257884 -0.484002 -1.365966 5 1 0 0.319444 -1.534334 -1.591538 6 6 0 -0.994904 0.092964 -1.291566 7 1 0 -1.851081 -0.429216 -1.676780 8 1 0 -1.088814 1.161504 -1.267233 9 6 0 -1.381395 -0.139567 0.859184 10 1 0 -2.337482 0.347190 0.914034 11 1 0 -1.420232 -1.210704 0.810790 12 6 0 -0.257946 0.484001 1.365955 13 1 0 -0.319601 1.534331 1.591510 14 6 0 0.994784 -0.093191 1.292685 15 1 0 1.850769 0.428863 1.678495 16 1 0 1.088657 -1.161734 1.268347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074264 0.000000 3 H 1.072933 1.810775 0.000000 4 C 1.381209 2.132483 2.128712 0.000000 5 H 2.113239 2.437320 3.058858 1.076044 0.000000 6 C 2.415843 3.382522 2.704435 1.381268 2.113195 7 H 3.382472 4.258230 3.760473 2.132449 2.437156 8 H 2.704216 3.760345 2.550740 2.128623 3.058743 9 C 3.266359 4.126213 3.530832 2.785169 3.293064 10 H 4.125926 5.068322 4.224578 3.553197 4.108197 11 H 3.530857 4.224912 4.070258 2.842962 2.983687 12 C 2.786200 3.554473 2.844031 2.943892 3.626820 13 H 3.293978 4.109360 2.984753 3.626820 4.467313 14 C 2.199818 2.597147 2.512207 2.786428 3.294195 15 H 2.597878 2.751183 2.645527 3.555187 4.110015 16 H 2.512144 2.644742 3.172861 2.844136 2.984873 6 7 8 9 10 6 C 0.000000 7 H 1.074291 0.000000 8 H 1.072935 1.810848 0.000000 9 C 2.197538 2.595306 2.509988 0.000000 10 H 2.594576 2.748038 2.642008 1.074264 0.000000 11 H 2.510051 2.642794 3.171023 1.072933 1.810812 12 C 2.785397 3.553911 2.843067 1.381228 2.132469 13 H 3.293281 4.108852 2.983806 2.113206 2.437237 14 C 3.266782 4.126691 3.531122 2.415843 3.382500 15 H 4.126978 5.069306 4.225545 3.382494 4.258230 16 H 3.531097 4.225212 4.070379 2.704329 3.760428 11 12 13 14 15 11 H 0.000000 12 C 2.128648 0.000000 13 H 3.058779 1.076044 0.000000 14 C 2.704322 1.381249 2.113228 0.000000 15 H 3.760391 2.132463 2.437239 1.074291 0.000000 16 H 2.550741 2.128687 3.058822 1.072935 1.810811 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 1.069032 1.208839 -0.253922 2 1 0 1.355865 2.130306 0.217956 3 1 0 0.893322 1.276131 -1.310228 4 6 0 1.440123 0.001243 0.304419 5 1 0 1.804047 0.001540 1.317054 6 6 0 1.070292 -1.207004 -0.253492 7 1 0 1.358893 -2.127922 0.218439 8 1 0 0.894619 -1.274609 -1.309787 9 6 0 -1.067948 -1.208780 0.253553 10 1 0 -1.354180 -2.130331 -0.218526 11 1 0 -0.892236 -1.276110 1.309857 12 6 0 -1.440122 -0.001326 -0.304419 13 1 0 -1.804047 -0.001721 -1.317054 14 6 0 -1.071377 1.207061 0.253861 15 1 0 -1.360578 2.127894 -0.217869 16 1 0 -0.895705 1.274628 1.310158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5622998 3.6668106 2.3312272 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 227.7592086063 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\repeat(d)_chair_opt_frozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 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) = -231.615241459 A.U. after 8 cycles NFock= 8 Conv=0.98D-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 -0.001949979 -0.001178029 0.010891230 2 1 -0.000010704 -0.000012838 -0.000021690 3 1 -0.000037188 -0.000023098 0.000000063 4 6 0.000270895 -0.000100872 -0.000027322 5 1 0.000008198 0.000033326 0.000018024 6 6 -0.002223438 -0.001036400 0.011170654 7 1 0.000024484 0.000015824 -0.000024318 8 1 0.000030379 -0.000009777 -0.000089330 9 6 0.001755900 0.001021029 -0.011306099 10 1 -0.000001250 -0.000011631 0.000083094 11 1 0.000003544 0.000010750 0.000095916 12 6 0.000274932 0.000111605 0.000126568 13 1 0.000007691 -0.000033022 -0.000015104 14 6 0.001890001 0.001182993 -0.010851893 15 1 -0.000014977 0.000008621 -0.000037363 16 1 -0.000028488 0.000021520 -0.000012431 ------------------------------------------------------------------- Cartesian Forces: Max 0.011306099 RMS 0.003258076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011231413 RMS 0.001687509 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 --- -0.04990 0.00790 0.01525 0.01792 0.02378 Eigenvalues --- 0.02415 0.03566 0.04672 0.06017 0.06102 Eigenvalues --- 0.06210 0.06345 0.06742 0.07180 0.07290 Eigenvalues --- 0.07919 0.07994 0.07998 0.08311 0.08372 Eigenvalues --- 0.08964 0.09375 0.11171 0.13945 0.15171 Eigenvalues --- 0.15473 0.16913 0.22055 0.36477 0.36477 Eigenvalues --- 0.36693 0.36693 0.36696 0.36697 0.36862 Eigenvalues --- 0.36862 0.36862 0.36863 0.44564 0.48167 Eigenvalues --- 0.48876 0.48896 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A6 A12 1 -0.62209 0.60960 -0.11282 -0.11281 0.11106 A18 R3 R14 R12 R6 1 0.11105 -0.09011 -0.09010 0.08969 0.08969 RFO step: Lambda0=4.018535749D-07 Lambda=-6.92681660D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.03284785 RMS(Int)= 0.00120260 Iteration 2 RMS(Cart)= 0.00159869 RMS(Int)= 0.00018675 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00018675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 0.00000 0.00000 0.00056 0.00056 2.03062 R2 2.02755 -0.00002 0.00000 0.00010 0.00010 2.02765 R3 2.61013 0.00007 0.00000 0.00211 0.00212 2.61224 R4 4.15740 -0.01131 0.00000 -0.21009 -0.21008 3.94732 R5 2.03343 -0.00004 0.00000 0.00007 0.00007 2.03350 R6 2.61020 0.00006 0.00000 0.00338 0.00337 2.61358 R7 2.03012 -0.00002 0.00000 0.00054 0.00054 2.03065 R8 2.02755 -0.00002 0.00000 0.00015 0.00015 2.02771 R9 4.15740 -0.01131 0.00000 -0.20440 -0.20440 3.95300 R10 2.03006 0.00000 0.00000 0.00057 0.00057 2.03064 R11 2.02755 -0.00002 0.00000 0.00015 0.00015 2.02770 R12 2.61013 0.00007 0.00000 0.00339 0.00339 2.61351 R13 2.03343 -0.00004 0.00000 0.00007 0.00007 2.03350 R14 2.61020 0.00006 0.00000 0.00210 0.00210 2.61230 R15 2.03012 -0.00002 0.00000 0.00052 0.00052 2.03064 R16 2.02755 -0.00002 0.00000 0.00010 0.00010 2.02766 A1 2.00690 0.00001 0.00000 -0.00616 -0.00645 2.00045 A2 2.09512 0.00000 0.00000 -0.00756 -0.00781 2.08731 A3 1.73029 0.00003 0.00000 0.00802 0.00797 1.73826 A4 2.09065 -0.00002 0.00000 -0.00575 -0.00632 2.08433 A5 1.63876 0.00003 0.00000 0.01599 0.01601 1.65476 A6 1.73943 -0.00004 0.00000 0.01927 0.01950 1.75892 A7 2.06123 -0.00001 0.00000 0.00273 0.00267 2.06390 A8 2.12889 0.00002 0.00000 -0.01478 -0.01534 2.11355 A9 2.06115 0.00000 0.00000 0.00293 0.00286 2.06401 A10 2.09499 0.00001 0.00000 -0.00725 -0.00750 2.08749 A11 2.09054 -0.00002 0.00000 -0.00632 -0.00689 2.08366 A12 1.73919 0.00000 0.00000 0.01847 0.01868 1.75787 A13 2.00692 0.00001 0.00000 -0.00642 -0.00674 2.00018 A14 1.73109 -0.00003 0.00000 0.00859 0.00853 1.73962 A15 1.63869 0.00002 0.00000 0.01734 0.01736 1.65605 A16 1.73029 0.00003 0.00000 0.00895 0.00889 1.73919 A17 1.63876 0.00003 0.00000 0.01733 0.01736 1.65612 A18 1.73943 -0.00004 0.00000 0.01833 0.01854 1.75796 A19 2.00690 0.00001 0.00000 -0.00641 -0.00673 2.00016 A20 2.09512 0.00000 0.00000 -0.00730 -0.00755 2.08756 A21 2.09065 -0.00002 0.00000 -0.00635 -0.00692 2.08373 A22 2.06123 -0.00001 0.00000 0.00290 0.00283 2.06406 A23 2.12889 0.00002 0.00000 -0.01478 -0.01534 2.11355 A24 2.06115 0.00000 0.00000 0.00277 0.00270 2.06386 A25 1.73919 0.00000 0.00000 0.01942 0.01964 1.75883 A26 1.73109 -0.00003 0.00000 0.00766 0.00761 1.73870 A27 1.63869 0.00002 0.00000 0.01599 0.01601 1.65470 A28 2.09499 0.00001 0.00000 -0.00751 -0.00775 2.08723 A29 2.09054 -0.00002 0.00000 -0.00572 -0.00629 2.08426 A30 2.00692 0.00001 0.00000 -0.00617 -0.00645 2.00046 D1 0.25077 0.00001 0.00000 0.02672 0.02664 0.27742 D2 3.11841 0.00003 0.00000 -0.01102 -0.01101 3.10740 D3 2.92606 -0.00001 0.00000 -0.02208 -0.02202 2.90404 D4 -0.48948 0.00002 0.00000 -0.05983 -0.05968 -0.54916 D5 -1.60857 0.00000 0.00000 0.00708 0.00709 -1.60148 D6 1.25907 0.00002 0.00000 -0.03066 -0.03056 1.22850 D7 -3.10291 0.00001 0.00000 -0.00457 -0.00454 -3.10745 D8 1.03693 0.00001 0.00000 -0.00483 -0.00489 1.03204 D9 -0.98934 0.00000 0.00000 -0.00311 -0.00307 -0.99241 D10 1.15413 -0.00001 0.00000 -0.00290 -0.00277 1.15136 D11 -0.98921 -0.00001 0.00000 -0.00316 -0.00312 -0.99233 D12 -3.01549 -0.00002 0.00000 -0.00144 -0.00129 -3.01679 D13 -0.95961 0.00001 0.00000 -0.00432 -0.00420 -0.96380 D14 -3.10295 0.00001 0.00000 -0.00458 -0.00454 -3.10749 D15 1.15396 0.00000 0.00000 -0.00286 -0.00272 1.15124 D16 -3.11905 -0.00001 0.00000 0.01178 0.01177 -3.10728 D17 0.48935 -0.00002 0.00000 0.06178 0.06163 0.55098 D18 -1.25894 -0.00004 0.00000 0.03168 0.03159 -1.22735 D19 -0.25140 0.00001 0.00000 -0.02599 -0.02591 -0.27731 D20 -2.92618 0.00001 0.00000 0.02401 0.02394 -2.90224 D21 1.60871 -0.00002 0.00000 -0.00609 -0.00609 1.60262 D22 3.10291 -0.00001 0.00000 0.00305 0.00300 3.10591 D23 -1.15413 0.00001 0.00000 0.00154 0.00141 -1.15271 D24 0.95961 -0.00001 0.00000 0.00251 0.00238 0.96199 D25 -1.03693 -0.00001 0.00000 0.00359 0.00362 -1.03331 D26 0.98921 0.00001 0.00000 0.00208 0.00204 0.99125 D27 3.10295 -0.00001 0.00000 0.00305 0.00300 3.10595 D28 0.98934 0.00000 0.00000 0.00203 0.00198 0.99133 D29 3.01549 0.00002 0.00000 0.00052 0.00040 3.01589 D30 -1.15396 0.00000 0.00000 0.00149 0.00136 -1.15260 D31 1.60857 0.00000 0.00000 -0.00601 -0.00601 1.60256 D32 -1.25907 -0.00002 0.00000 0.03176 0.03167 -1.22740 D33 -0.25077 -0.00001 0.00000 -0.02624 -0.02616 -0.27693 D34 -3.11841 -0.00003 0.00000 0.01153 0.01152 -3.10689 D35 -2.92606 0.00001 0.00000 0.02400 0.02393 -2.90214 D36 0.48948 -0.00002 0.00000 0.06176 0.06161 0.55109 D37 1.25894 0.00004 0.00000 -0.03059 -0.03049 1.22845 D38 3.11905 0.00001 0.00000 -0.01127 -0.01126 3.10779 D39 -0.48935 0.00002 0.00000 -0.05984 -0.05970 -0.54905 D40 -1.60871 0.00002 0.00000 0.00716 0.00717 -1.60154 D41 0.25140 -0.00001 0.00000 0.02648 0.02640 0.27780 D42 2.92618 -0.00001 0.00000 -0.02209 -0.02204 2.90414 Item Value Threshold Converged? Maximum Force 0.011309 0.000450 NO RMS Force 0.001705 0.000300 NO Maximum Displacement 0.104610 0.001800 NO RMS Displacement 0.034323 0.001200 NO Predicted change in Energy=-3.482852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367796 0.135559 -0.806538 2 1 0 2.325744 -0.347069 -0.870456 3 1 0 1.408580 1.207258 -0.773364 4 6 0 0.253609 -0.485451 -1.339260 5 1 0 0.316665 -1.534650 -1.569813 6 6 0 -1.000610 0.088745 -1.239032 7 1 0 -1.854953 -0.429847 -1.633842 8 1 0 -1.091128 1.157912 -1.231704 9 6 0 -1.368553 -0.135194 0.807977 10 1 0 -2.326187 0.347959 0.872739 11 1 0 -1.410160 -1.206944 0.776690 12 6 0 -0.252727 0.485469 1.339420 13 1 0 -0.314710 1.534688 1.570169 14 6 0 1.000423 -0.089128 1.237421 15 1 0 1.855376 0.428955 1.631557 16 1 0 1.090834 -1.158261 1.228036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074560 0.000000 3 H 1.072987 1.807359 0.000000 4 C 1.382339 2.129006 2.125902 0.000000 5 H 2.115908 2.436359 3.056905 1.076081 0.000000 6 C 2.408026 3.374968 2.696686 1.383044 2.116611 7 H 3.374941 4.250628 3.751157 2.129766 2.437338 8 H 2.696716 3.751063 2.541860 2.126153 3.057137 9 C 3.188663 4.063232 3.466307 2.713800 3.233005 10 H 4.063324 5.016199 4.170916 3.498980 4.061398 11 H 3.467848 4.172464 4.021982 2.786741 2.931791 12 C 2.711764 3.496453 2.782944 2.893853 3.587300 13 H 3.230654 4.058283 2.927301 3.587301 4.436098 14 C 2.088831 2.503229 2.427028 2.711842 3.230731 15 H 2.503621 2.661490 2.566910 3.496791 4.058589 16 H 2.426967 2.566457 3.114843 2.782917 2.927279 6 7 8 9 10 6 C 0.000000 7 H 1.074576 0.000000 8 H 1.073017 1.807241 0.000000 9 C 2.091835 2.507166 2.430923 0.000000 10 H 2.506776 2.666457 2.571007 1.074568 0.000000 11 H 2.430983 2.571456 3.118970 1.073013 1.807223 12 C 2.713878 3.499316 2.786713 1.383011 2.129774 13 H 3.233083 4.061703 2.931771 2.116608 2.437371 14 C 3.188823 4.063669 3.467891 2.408026 3.374963 15 H 4.063579 5.016663 4.172712 3.374946 4.250627 16 H 3.466350 4.171162 4.021932 2.696609 3.751129 11 12 13 14 15 11 H 0.000000 12 C 2.126165 0.000000 13 H 3.057150 1.076080 0.000000 14 C 2.696794 1.382371 2.115910 0.000000 15 H 3.751092 2.128999 2.436326 1.074568 0.000000 16 H 2.541861 2.125891 3.056892 1.072990 1.807376 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 1.011459 1.204357 -0.257365 2 1 0 1.313335 2.126105 0.205161 3 1 0 0.835695 1.270955 -1.313761 4 6 0 1.417784 0.001313 0.288938 5 1 0 1.801186 0.002097 1.294399 6 6 0 1.014556 -1.203667 -0.257177 7 1 0 1.318772 -2.124519 0.205639 8 1 0 0.840773 -1.270900 -1.313891 9 6 0 -1.013048 -1.204824 0.257212 10 1 0 -1.315763 -2.126104 -0.205716 11 1 0 -0.839261 -1.271897 1.313932 12 6 0 -1.417784 -0.000403 -0.288938 13 1 0 -1.801187 -0.000096 -1.294398 14 6 0 -1.012967 1.203202 0.257329 15 1 0 -1.316346 2.124524 -0.205083 16 1 0 -0.837205 1.269963 1.313719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5955083 3.9013311 2.4276585 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 230.5950693147 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\repeat(d)_chair_opt_frozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000000 -0.006453 0.000158 Ang= -0.74 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) = -231.618533079 A.U. after 12 cycles NFock= 12 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 0.000793944 0.000085020 0.006849079 2 1 0.000522610 0.000208723 -0.000486247 3 1 0.000458240 0.000333237 -0.001062429 4 6 -0.000177269 -0.001189134 -0.002892806 5 1 -0.000049173 0.000116278 0.000117759 6 6 -0.002380896 -0.000356242 0.005992556 7 1 -0.000306581 0.000130709 -0.000540215 8 1 -0.000105554 0.000300389 -0.000930638 9 6 -0.000175199 0.000303207 -0.006490442 10 1 -0.000477339 -0.000146638 0.000429354 11 1 -0.000409883 -0.000311885 0.000834794 12 6 -0.001192168 0.001162167 0.002643749 13 1 -0.000003639 -0.000117281 -0.000127383 14 6 0.003100325 -0.000005733 -0.006107558 15 1 0.000331281 -0.000191273 0.000609549 16 1 0.000071301 -0.000321543 0.001160878 ------------------------------------------------------------------- Cartesian Forces: Max 0.006849079 RMS 0.002065564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003702498 RMS 0.000827660 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 --- -0.04973 0.00816 0.01450 0.01856 0.02389 Eigenvalues --- 0.02439 0.03562 0.04608 0.06028 0.06150 Eigenvalues --- 0.06265 0.06325 0.06900 0.07165 0.07303 Eigenvalues --- 0.07842 0.08001 0.08010 0.08431 0.08453 Eigenvalues --- 0.09093 0.09411 0.11327 0.14187 0.14969 Eigenvalues --- 0.15309 0.16925 0.22066 0.36477 0.36477 Eigenvalues --- 0.36693 0.36694 0.36696 0.36699 0.36862 Eigenvalues --- 0.36862 0.36863 0.36864 0.44429 0.48020 Eigenvalues --- 0.48876 0.49016 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A6 A12 1 -0.62162 0.61156 -0.11259 -0.11256 0.11049 A18 R3 R14 R12 R6 1 0.11047 -0.09034 -0.09034 0.08968 0.08968 RFO step: Lambda0=9.115163655D-09 Lambda=-1.60890699D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01982663 RMS(Int)= 0.00037034 Iteration 2 RMS(Cart)= 0.00026874 RMS(Int)= 0.00026450 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03062 0.00040 0.00000 0.00237 0.00237 2.03299 R2 2.02765 0.00032 0.00000 0.00165 0.00165 2.02930 R3 2.61224 0.00297 0.00000 0.01191 0.01191 2.62415 R4 3.94732 -0.00345 0.00000 -0.14470 -0.14470 3.80262 R5 2.03350 -0.00014 0.00000 -0.00058 -0.00058 2.03292 R6 2.61358 0.00217 0.00000 0.01075 0.01075 2.62433 R7 2.03065 0.00038 0.00000 0.00230 0.00230 2.03295 R8 2.02771 0.00030 0.00000 0.00165 0.00165 2.02935 R9 3.95300 -0.00370 0.00000 -0.14709 -0.14709 3.80591 R10 2.03064 0.00039 0.00000 0.00231 0.00231 2.03295 R11 2.02770 0.00030 0.00000 0.00165 0.00165 2.02935 R12 2.61351 0.00218 0.00000 0.01080 0.01081 2.62432 R13 2.03350 -0.00014 0.00000 -0.00058 -0.00058 2.03292 R14 2.61230 0.00295 0.00000 0.01186 0.01185 2.62416 R15 2.03064 0.00039 0.00000 0.00235 0.00235 2.03299 R16 2.02766 0.00032 0.00000 0.00164 0.00164 2.02930 A1 2.00045 -0.00026 0.00000 -0.01275 -0.01333 1.98712 A2 2.08731 0.00009 0.00000 -0.00647 -0.00689 2.08042 A3 1.73826 0.00028 0.00000 0.01315 0.01312 1.75138 A4 2.08433 -0.00027 0.00000 -0.00935 -0.01018 2.07415 A5 1.65476 0.00069 0.00000 0.02537 0.02544 1.68020 A6 1.75892 -0.00007 0.00000 0.01914 0.01926 1.77818 A7 2.06390 -0.00009 0.00000 -0.00123 -0.00131 2.06258 A8 2.11355 0.00016 0.00000 -0.00854 -0.00920 2.10435 A9 2.06401 -0.00014 0.00000 -0.00176 -0.00184 2.06218 A10 2.08749 0.00002 0.00000 -0.00692 -0.00732 2.08017 A11 2.08366 -0.00019 0.00000 -0.00871 -0.00950 2.07416 A12 1.75787 0.00011 0.00000 0.01967 0.01980 1.77767 A13 2.00018 -0.00021 0.00000 -0.01221 -0.01275 1.98743 A14 1.73962 0.00019 0.00000 0.01214 0.01213 1.75175 A15 1.65605 0.00046 0.00000 0.02417 0.02423 1.68027 A16 1.73919 0.00022 0.00000 0.01257 0.01255 1.75173 A17 1.65612 0.00046 0.00000 0.02413 0.02419 1.68030 A18 1.75796 0.00009 0.00000 0.01956 0.01969 1.77765 A19 2.00016 -0.00021 0.00000 -0.01220 -0.01275 1.98742 A20 2.08756 0.00002 0.00000 -0.00699 -0.00740 2.08017 A21 2.08373 -0.00019 0.00000 -0.00876 -0.00956 2.07417 A22 2.06406 -0.00014 0.00000 -0.00179 -0.00187 2.06219 A23 2.11355 0.00016 0.00000 -0.00854 -0.00920 2.10435 A24 2.06386 -0.00008 0.00000 -0.00119 -0.00128 2.06257 A25 1.75883 -0.00005 0.00000 0.01925 0.01937 1.77820 A26 1.73870 0.00025 0.00000 0.01273 0.01270 1.75140 A27 1.65470 0.00069 0.00000 0.02540 0.02548 1.68017 A28 2.08723 0.00010 0.00000 -0.00640 -0.00681 2.08042 A29 2.08426 -0.00027 0.00000 -0.00930 -0.01012 2.07414 A30 2.00046 -0.00026 0.00000 -0.01276 -0.01333 1.98713 D1 0.27742 0.00048 0.00000 0.03361 0.03347 0.31088 D2 3.10740 0.00024 0.00000 -0.00850 -0.00857 3.09884 D3 2.90404 -0.00055 0.00000 -0.03147 -0.03130 2.87274 D4 -0.54916 -0.00079 0.00000 -0.07358 -0.07333 -0.62249 D5 -1.60148 0.00015 0.00000 0.00758 0.00755 -1.59393 D6 1.22850 -0.00009 0.00000 -0.03453 -0.03448 1.19402 D7 -3.10745 0.00007 0.00000 0.00170 0.00174 -3.10571 D8 1.03204 -0.00010 0.00000 -0.00197 -0.00199 1.03005 D9 -0.99241 -0.00004 0.00000 0.00308 0.00316 -0.98925 D10 1.15136 0.00013 0.00000 0.00670 0.00682 1.15818 D11 -0.99233 -0.00004 0.00000 0.00302 0.00309 -0.98924 D12 -3.01679 0.00003 0.00000 0.00808 0.00824 -3.00854 D13 -0.96380 0.00024 0.00000 0.00540 0.00549 -0.95831 D14 -3.10749 0.00007 0.00000 0.00172 0.00176 -3.10573 D15 1.15124 0.00013 0.00000 0.00678 0.00691 1.15815 D16 -3.10728 -0.00018 0.00000 0.00896 0.00902 -3.09826 D17 0.55098 0.00069 0.00000 0.07209 0.07186 0.62283 D18 -1.22735 0.00013 0.00000 0.03396 0.03391 -1.19344 D19 -0.27731 -0.00042 0.00000 -0.03306 -0.03291 -0.31022 D20 -2.90224 0.00046 0.00000 0.03008 0.02992 -2.87232 D21 1.60262 -0.00010 0.00000 -0.00805 -0.00802 1.59460 D22 3.10591 -0.00003 0.00000 -0.00125 -0.00128 3.10463 D23 -1.15271 -0.00010 0.00000 -0.00601 -0.00614 -1.15885 D24 0.96199 -0.00015 0.00000 -0.00434 -0.00444 0.95755 D25 -1.03331 0.00010 0.00000 0.00182 0.00185 -1.03146 D26 0.99125 0.00003 0.00000 -0.00294 -0.00301 0.98824 D27 3.10595 -0.00002 0.00000 -0.00127 -0.00131 3.10465 D28 0.99133 0.00002 0.00000 -0.00301 -0.00308 0.98825 D29 3.01589 -0.00005 0.00000 -0.00777 -0.00794 3.00795 D30 -1.15260 -0.00010 0.00000 -0.00610 -0.00623 -1.15883 D31 1.60256 -0.00009 0.00000 -0.00799 -0.00795 1.59460 D32 -1.22740 0.00014 0.00000 0.03402 0.03397 -1.19343 D33 -0.27693 -0.00043 0.00000 -0.03341 -0.03326 -0.31019 D34 -3.10689 -0.00020 0.00000 0.00861 0.00867 -3.09822 D35 -2.90214 0.00046 0.00000 0.03001 0.02986 -2.87228 D36 0.55109 0.00069 0.00000 0.07203 0.07179 0.62288 D37 1.22845 -0.00008 0.00000 -0.03447 -0.03443 1.19403 D38 3.10779 0.00022 0.00000 -0.00885 -0.00892 3.09887 D39 -0.54905 -0.00079 0.00000 -0.07365 -0.07340 -0.62245 D40 -1.60154 0.00016 0.00000 0.00764 0.00761 -1.59393 D41 0.27780 0.00047 0.00000 0.03326 0.03312 0.31092 D42 2.90414 -0.00055 0.00000 -0.03154 -0.03136 2.87278 Item Value Threshold Converged? Maximum Force 0.003702 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.072844 0.001800 NO RMS Displacement 0.019798 0.001200 NO Predicted change in Energy=-8.680078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363301 0.132217 -0.768575 2 1 0 2.323211 -0.347230 -0.846544 3 1 0 1.413006 1.204898 -0.760738 4 6 0 0.251405 -0.482740 -1.328786 5 1 0 0.314402 -1.530966 -1.562337 6 6 0 -1.009287 0.085548 -1.201183 7 1 0 -1.860843 -0.430005 -1.609086 8 1 0 -1.099426 1.155495 -1.219161 9 6 0 -1.363598 -0.132045 0.769430 10 1 0 -2.323135 0.348038 0.847772 11 1 0 -1.413686 -1.204737 0.761925 12 6 0 -0.251097 0.482746 1.328842 13 1 0 -0.314160 1.530970 1.562382 14 6 0 1.009317 -0.085725 1.200279 15 1 0 1.861376 0.429209 1.607970 16 1 0 1.099215 -1.155673 1.217810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075814 0.000000 3 H 1.073860 1.801371 0.000000 4 C 1.388640 2.131502 2.126057 0.000000 5 H 2.120478 2.439037 3.055232 1.075775 0.000000 6 C 2.412157 3.379143 2.704522 1.388733 2.120307 7 H 3.379002 4.253778 3.756420 2.131418 2.438440 8 H 2.704653 3.756524 2.554390 2.126165 3.055119 9 C 3.141858 4.031158 3.440692 2.670905 3.195278 10 H 4.031000 4.994260 4.156953 3.472154 4.036816 11 H 3.441153 4.157751 4.014354 2.768552 2.914603 12 C 2.669890 3.471056 2.767144 2.871874 3.568437 13 H 3.194330 4.035627 2.913128 3.568438 4.419775 14 C 2.012260 2.446260 2.382071 2.669873 3.194319 15 H 2.446273 2.615490 2.532491 3.471051 4.035625 16 H 2.382043 2.532450 3.096032 2.767087 2.913073 6 7 8 9 10 6 C 0.000000 7 H 1.075792 0.000000 8 H 1.073888 1.801557 0.000000 9 C 2.014000 2.448136 2.383703 0.000000 10 H 2.448124 2.618247 2.534100 1.075792 0.000000 11 H 2.383730 2.534138 3.097444 1.073887 1.801549 12 C 2.670888 3.472149 2.768496 1.388730 2.131412 13 H 3.195268 4.036814 2.914551 2.120310 2.438437 14 C 3.141833 4.030990 3.441092 2.412157 3.379001 15 H 4.031148 4.994259 4.157705 3.379144 4.253778 16 H 3.440630 4.156907 4.014268 2.704497 3.756402 11 12 13 14 15 11 H 0.000000 12 C 2.126173 0.000000 13 H 3.055124 1.075775 0.000000 14 C 2.704678 1.388644 2.120475 0.000000 15 H 3.756542 2.131507 2.439040 1.075814 0.000000 16 H 2.554390 2.126050 3.055227 1.073861 1.801379 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972959 1.205857 -0.256957 2 1 0 1.293047 2.126838 0.197702 3 1 0 0.814324 1.276855 -1.316660 4 6 0 1.409216 -0.000065 0.275728 5 1 0 1.803951 -0.000168 1.276465 6 6 0 0.973480 -1.206300 -0.256919 7 1 0 1.293686 -2.126940 0.198292 8 1 0 0.815181 -1.277535 -1.316684 9 6 0 -0.973869 -1.206002 0.256917 10 1 0 -1.294348 -2.126536 -0.198317 11 1 0 -0.815625 -1.277317 1.316685 12 6 0 -1.409216 0.000370 -0.275727 13 1 0 -1.803952 0.000405 -1.276464 14 6 0 -0.972570 1.206155 0.256958 15 1 0 -1.292386 2.127241 -0.197677 16 1 0 -0.813880 1.277073 1.316658 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5926929 4.0583452 2.4803039 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 232.0633814313 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\repeat(d)_chair_opt_frozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000005 -0.004292 0.000388 Ang= -0.49 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) = -231.619284635 A.U. after 11 cycles NFock= 11 Conv=0.99D-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 0.000127444 0.000674073 0.000414349 2 1 -0.000010923 -0.000078876 -0.000558028 3 1 0.000261332 0.000309833 -0.000488263 4 6 -0.000024332 -0.000995352 -0.001484017 5 1 0.000018398 -0.000129081 0.000064458 6 6 0.000075725 0.000536754 0.000143268 7 1 0.000170268 -0.000066341 -0.000469324 8 1 -0.000113613 0.000266579 -0.000456498 9 6 0.000137182 -0.000531486 -0.000105726 10 1 -0.000008446 0.000069588 0.000499600 11 1 -0.000254351 -0.000274247 0.000387344 12 6 -0.000574845 0.000983698 0.001375086 13 1 0.000033713 0.000130106 -0.000055018 14 6 0.000285743 -0.000667138 -0.000337928 15 1 -0.000209287 0.000074455 0.000517032 16 1 0.000085990 -0.000302565 0.000553664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001484017 RMS 0.000475832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001460562 RMS 0.000328487 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 --- -0.04942 0.00832 0.01444 0.01967 0.02402 Eigenvalues --- 0.02484 0.03554 0.04528 0.06024 0.06161 Eigenvalues --- 0.06219 0.06401 0.07044 0.07097 0.07285 Eigenvalues --- 0.07745 0.08007 0.08016 0.08449 0.08553 Eigenvalues --- 0.09243 0.09593 0.11507 0.14507 0.14759 Eigenvalues --- 0.15118 0.16981 0.22075 0.36477 0.36477 Eigenvalues --- 0.36693 0.36694 0.36696 0.36699 0.36862 Eigenvalues --- 0.36862 0.36863 0.36867 0.44366 0.47945 Eigenvalues --- 0.48876 0.49008 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A6 A12 1 0.62024 -0.61563 0.11238 0.11235 -0.10938 A18 R14 R3 R6 R12 1 -0.10935 0.09059 0.09059 -0.08966 -0.08966 RFO step: Lambda0=2.438275697D-07 Lambda=-8.21988293D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00491430 RMS(Int)= 0.00000459 Iteration 2 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03299 0.00007 0.00000 0.00009 0.00009 2.03309 R2 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R3 2.62415 0.00068 0.00000 0.00075 0.00074 2.62489 R4 3.80262 0.00146 0.00000 0.01756 0.01756 3.82018 R5 2.03292 0.00011 0.00000 0.00030 0.00030 2.03322 R6 2.62433 0.00038 0.00000 0.00059 0.00059 2.62492 R7 2.03295 0.00007 0.00000 0.00012 0.00012 2.03307 R8 2.02935 0.00028 0.00000 0.00071 0.00071 2.03006 R9 3.80591 0.00146 0.00000 0.01393 0.01393 3.81984 R10 2.03295 0.00007 0.00000 0.00012 0.00012 2.03307 R11 2.02935 0.00028 0.00000 0.00071 0.00071 2.03006 R12 2.62432 0.00038 0.00000 0.00060 0.00060 2.62492 R13 2.03292 0.00011 0.00000 0.00030 0.00030 2.03322 R14 2.62416 0.00068 0.00000 0.00074 0.00074 2.62490 R15 2.03299 0.00007 0.00000 0.00009 0.00009 2.03308 R16 2.02930 0.00032 0.00000 0.00078 0.00078 2.03009 A1 1.98712 -0.00004 0.00000 -0.00072 -0.00073 1.98639 A2 2.08042 -0.00037 0.00000 -0.00340 -0.00340 2.07702 A3 1.75138 0.00030 0.00000 0.00317 0.00317 1.75455 A4 2.07415 0.00005 0.00000 0.00070 0.00069 2.07485 A5 1.68020 0.00027 0.00000 0.00301 0.00301 1.68321 A6 1.77818 0.00008 0.00000 0.00022 0.00022 1.77840 A7 2.06258 0.00013 0.00000 0.00029 0.00029 2.06288 A8 2.10435 -0.00036 0.00000 -0.00160 -0.00160 2.10275 A9 2.06218 0.00019 0.00000 0.00063 0.00063 2.06281 A10 2.08017 -0.00036 0.00000 -0.00322 -0.00322 2.07695 A11 2.07416 0.00009 0.00000 0.00081 0.00081 2.07496 A12 1.77767 0.00013 0.00000 0.00083 0.00083 1.77849 A13 1.98743 -0.00004 0.00000 -0.00091 -0.00092 1.98651 A14 1.75175 0.00027 0.00000 0.00261 0.00261 1.75436 A15 1.68027 0.00018 0.00000 0.00274 0.00274 1.68301 A16 1.75173 0.00027 0.00000 0.00261 0.00261 1.75435 A17 1.68030 0.00018 0.00000 0.00272 0.00272 1.68302 A18 1.77765 0.00013 0.00000 0.00084 0.00084 1.77850 A19 1.98742 -0.00004 0.00000 -0.00090 -0.00091 1.98650 A20 2.08017 -0.00036 0.00000 -0.00321 -0.00322 2.07695 A21 2.07417 0.00009 0.00000 0.00080 0.00079 2.07496 A22 2.06219 0.00019 0.00000 0.00062 0.00062 2.06281 A23 2.10435 -0.00036 0.00000 -0.00160 -0.00160 2.10275 A24 2.06257 0.00013 0.00000 0.00030 0.00030 2.06288 A25 1.77820 0.00008 0.00000 0.00020 0.00020 1.77839 A26 1.75140 0.00030 0.00000 0.00316 0.00316 1.75456 A27 1.68017 0.00027 0.00000 0.00303 0.00303 1.68320 A28 2.08042 -0.00037 0.00000 -0.00340 -0.00340 2.07702 A29 2.07414 0.00005 0.00000 0.00072 0.00071 2.07485 A30 1.98713 -0.00004 0.00000 -0.00073 -0.00074 1.98639 D1 0.31088 0.00035 0.00000 0.00403 0.00402 0.31490 D2 3.09884 0.00025 0.00000 0.00203 0.00203 3.10086 D3 2.87274 -0.00032 0.00000 -0.00255 -0.00255 2.87020 D4 -0.62249 -0.00042 0.00000 -0.00455 -0.00454 -0.62703 D5 -1.59393 0.00008 0.00000 0.00143 0.00143 -1.59250 D6 1.19402 -0.00002 0.00000 -0.00056 -0.00056 1.19346 D7 -3.10571 -0.00005 0.00000 0.00139 0.00139 -3.10432 D8 1.03005 0.00021 0.00000 0.00383 0.00383 1.03389 D9 -0.98925 0.00011 0.00000 0.00315 0.00315 -0.98610 D10 1.15818 -0.00014 0.00000 0.00070 0.00070 1.15888 D11 -0.98924 0.00011 0.00000 0.00314 0.00314 -0.98610 D12 -3.00854 0.00002 0.00000 0.00246 0.00246 -3.00609 D13 -0.95831 -0.00031 0.00000 -0.00103 -0.00103 -0.95934 D14 -3.10573 -0.00005 0.00000 0.00141 0.00141 -3.10432 D15 1.15815 -0.00014 0.00000 0.00072 0.00072 1.15887 D16 -3.09826 -0.00021 0.00000 -0.00237 -0.00237 -3.10063 D17 0.62283 0.00038 0.00000 0.00409 0.00409 0.62693 D18 -1.19344 0.00006 0.00000 0.00002 0.00002 -1.19342 D19 -0.31022 -0.00032 0.00000 -0.00443 -0.00443 -0.31465 D20 -2.87232 0.00027 0.00000 0.00203 0.00203 -2.87029 D21 1.59460 -0.00005 0.00000 -0.00205 -0.00205 1.59255 D22 3.10463 0.00008 0.00000 -0.00057 -0.00057 3.10406 D23 -1.15885 0.00014 0.00000 -0.00026 -0.00026 -1.15911 D24 0.95755 0.00032 0.00000 0.00164 0.00164 0.95919 D25 -1.03146 -0.00017 0.00000 -0.00280 -0.00280 -1.03426 D26 0.98824 -0.00011 0.00000 -0.00249 -0.00249 0.98575 D27 3.10465 0.00008 0.00000 -0.00058 -0.00059 3.10406 D28 0.98825 -0.00011 0.00000 -0.00249 -0.00249 0.98575 D29 3.00795 -0.00004 0.00000 -0.00219 -0.00218 3.00577 D30 -1.15883 0.00014 0.00000 -0.00028 -0.00028 -1.15911 D31 1.59460 -0.00005 0.00000 -0.00205 -0.00206 1.59255 D32 -1.19343 0.00005 0.00000 0.00001 0.00001 -1.19342 D33 -0.31019 -0.00032 0.00000 -0.00446 -0.00446 -0.31465 D34 -3.09822 -0.00021 0.00000 -0.00240 -0.00240 -3.10062 D35 -2.87228 0.00027 0.00000 0.00200 0.00200 -2.87027 D36 0.62288 0.00038 0.00000 0.00406 0.00406 0.62694 D37 1.19403 -0.00002 0.00000 -0.00057 -0.00057 1.19346 D38 3.09887 0.00025 0.00000 0.00200 0.00200 3.10087 D39 -0.62245 -0.00042 0.00000 -0.00458 -0.00457 -0.62702 D40 -1.59393 0.00008 0.00000 0.00143 0.00143 -1.59250 D41 0.31092 0.00035 0.00000 0.00400 0.00400 0.31491 D42 2.87278 -0.00032 0.00000 -0.00258 -0.00257 2.87021 Item Value Threshold Converged? Maximum Force 0.001461 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.015781 0.001800 NO RMS Displacement 0.004915 0.001200 NO Predicted change in Energy=-4.100079D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363942 0.132884 -0.773128 2 1 0 2.323044 -0.347654 -0.854895 3 1 0 1.415471 1.205912 -0.768070 4 6 0 0.252191 -0.482738 -1.333873 5 1 0 0.315055 -1.531341 -1.566498 6 6 0 -1.008338 0.086322 -1.204701 7 1 0 -1.858234 -0.429883 -1.615401 8 1 0 -1.099180 1.156537 -1.225410 9 6 0 -1.363910 -0.132798 0.773051 10 1 0 -2.322907 0.347972 0.854603 11 1 0 -1.415586 -1.205804 0.767839 12 6 0 -0.252141 0.482738 1.333882 13 1 0 -0.315020 1.531341 1.566505 14 6 0 1.008345 -0.086407 1.204784 15 1 0 1.858271 0.429569 1.615726 16 1 0 1.098996 -1.156650 1.225585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 H 1.074276 1.801332 0.000000 4 C 1.389034 2.129812 2.127179 0.000000 5 H 2.121142 2.437111 3.056297 1.075935 0.000000 6 C 2.411667 3.377693 2.705361 1.389046 2.121109 7 H 3.377654 4.250672 3.756453 2.129775 2.436962 8 H 2.705438 3.756526 2.556378 2.127249 3.056319 9 C 3.146814 4.036088 3.448501 2.678315 3.201302 10 H 4.035917 4.999114 4.164685 3.480034 4.043809 11 H 3.448542 4.164979 4.023714 2.778759 2.924076 12 C 2.678360 3.480212 2.778868 2.881563 3.576371 13 H 3.201324 4.043907 2.924165 3.576371 4.426367 14 C 2.021553 2.457430 2.393323 2.678363 3.201326 15 H 2.457439 2.631360 2.545832 3.480219 4.043912 16 H 2.393313 2.545814 3.107493 2.778860 2.924155 6 7 8 9 10 6 C 0.000000 7 H 1.075855 0.000000 8 H 1.074262 1.801384 0.000000 9 C 2.021373 2.457096 2.392972 0.000000 10 H 2.457088 2.630950 2.545140 1.075856 0.000000 11 H 2.392980 2.545156 3.107058 1.074262 1.801382 12 C 2.678317 3.480040 2.778750 1.389045 2.129776 13 H 3.201305 4.043814 2.924068 2.121108 2.436961 14 C 3.146818 4.035925 3.448538 2.411667 3.377655 15 H 4.036096 4.999124 4.164979 3.377692 4.250672 16 H 3.448496 4.164684 4.023703 2.705358 3.756452 11 12 13 14 15 11 H 0.000000 12 C 2.127249 0.000000 13 H 3.056318 1.075935 0.000000 14 C 2.705442 1.389035 2.121143 0.000000 15 H 3.756528 2.129812 2.437112 1.075862 0.000000 16 H 2.556378 2.127179 3.056299 1.074276 1.801333 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977617 1.205851 -0.256689 2 1 0 1.300497 2.125394 0.199017 3 1 0 0.823708 1.278118 -1.317424 4 6 0 1.413844 0.000042 0.277302 5 1 0 1.806049 0.000042 1.279205 6 6 0 0.977596 -1.205816 -0.256591 7 1 0 1.300322 -2.125278 0.199372 8 1 0 0.823559 -1.278259 -1.317282 9 6 0 -0.977549 -1.205851 0.256592 10 1 0 -1.300235 -2.125325 -0.199375 11 1 0 -0.823521 -1.278291 1.317284 12 6 0 -1.413844 -0.000010 -0.277302 13 1 0 -1.806050 -0.000026 -1.279205 14 6 0 -0.977663 1.205817 0.256688 15 1 0 -1.300585 2.125347 -0.199014 16 1 0 -0.823746 1.278087 1.317421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5929894 4.0289446 2.4702844 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 231.7344339486 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\repeat(d)_chair_opt_frozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000629 -0.000088 Ang= 0.07 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) = -231.619320450 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 0.000217601 0.000152795 0.000072517 2 1 0.000103043 -0.000022425 -0.000036454 3 1 -0.000035173 -0.000019362 0.000077252 4 6 -0.000058461 -0.000218083 0.000341623 5 1 -0.000002876 0.000050439 0.000032078 6 6 -0.000235221 0.000133839 0.000019773 7 1 -0.000087653 -0.000012918 -0.000088797 8 1 0.000012084 -0.000011980 0.000056812 9 6 -0.000209763 -0.000142538 -0.000100325 10 1 -0.000113340 0.000008830 0.000052663 11 1 0.000031204 0.000012731 -0.000049745 12 6 0.000058020 0.000218048 -0.000341626 13 1 0.000010682 -0.000050285 -0.000030690 14 6 0.000232994 -0.000143984 0.000009097 15 1 0.000083252 0.000026251 0.000069821 16 1 -0.000006391 0.000018641 -0.000083999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341626 RMS 0.000122480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255408 RMS 0.000086649 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 --- -0.04945 0.00823 0.01458 0.01953 0.02398 Eigenvalues --- 0.02403 0.03559 0.04527 0.06035 0.06153 Eigenvalues --- 0.06170 0.06228 0.07042 0.07114 0.07298 Eigenvalues --- 0.07735 0.07998 0.08006 0.08356 0.08556 Eigenvalues --- 0.09252 0.10476 0.11522 0.14744 0.15105 Eigenvalues --- 0.15430 0.16975 0.22075 0.36477 0.36487 Eigenvalues --- 0.36693 0.36694 0.36696 0.36703 0.36862 Eigenvalues --- 0.36862 0.36863 0.36890 0.44398 0.47952 Eigenvalues --- 0.48876 0.48892 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A6 A12 1 0.62131 -0.61451 0.11347 0.11344 -0.10813 A18 R6 R12 R14 R3 1 -0.10810 -0.09085 -0.09085 0.08938 0.08938 RFO step: Lambda0=2.981721467D-10 Lambda=-3.99699692D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083132 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00010 0.00000 0.00026 0.00026 2.03335 R2 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R3 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R4 3.82018 -0.00025 0.00000 -0.00160 -0.00160 3.81858 R5 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R6 2.62492 0.00025 0.00000 0.00046 0.00046 2.62537 R7 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R8 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R9 3.81984 -0.00022 0.00000 -0.00120 -0.00120 3.81864 R10 2.03307 0.00011 0.00000 0.00027 0.00027 2.03335 R11 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R12 2.62492 0.00026 0.00000 0.00046 0.00046 2.62537 R13 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R14 2.62490 0.00025 0.00000 0.00051 0.00051 2.62540 R15 2.03308 0.00011 0.00000 0.00026 0.00026 2.03335 R16 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 A1 1.98639 0.00000 0.00000 0.00004 0.00004 1.98643 A2 2.07702 0.00006 0.00000 0.00004 0.00004 2.07706 A3 1.75455 0.00001 0.00000 0.00047 0.00047 1.75502 A4 2.07485 -0.00002 0.00000 0.00017 0.00017 2.07502 A5 1.68321 0.00001 0.00000 -0.00006 -0.00006 1.68316 A6 1.77840 -0.00007 0.00000 -0.00083 -0.00083 1.77757 A7 2.06288 -0.00005 0.00000 -0.00026 -0.00026 2.06262 A8 2.10275 0.00013 0.00000 0.00087 0.00087 2.10362 A9 2.06281 -0.00004 0.00000 -0.00021 -0.00021 2.06259 A10 2.07695 0.00006 0.00000 0.00014 0.00014 2.07709 A11 2.07496 -0.00003 0.00000 0.00006 0.00006 2.07502 A12 1.77849 -0.00008 0.00000 -0.00097 -0.00097 1.77752 A13 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98646 A14 1.75436 0.00003 0.00000 0.00062 0.00062 1.75498 A15 1.68301 0.00003 0.00000 0.00013 0.00013 1.68314 A16 1.75435 0.00003 0.00000 0.00062 0.00062 1.75497 A17 1.68302 0.00003 0.00000 0.00012 0.00012 1.68314 A18 1.77850 -0.00008 0.00000 -0.00097 -0.00097 1.77753 A19 1.98650 -0.00001 0.00000 -0.00004 -0.00004 1.98646 A20 2.07695 0.00006 0.00000 0.00014 0.00014 2.07709 A21 2.07496 -0.00003 0.00000 0.00006 0.00006 2.07502 A22 2.06281 -0.00004 0.00000 -0.00021 -0.00021 2.06259 A23 2.10275 0.00013 0.00000 0.00087 0.00087 2.10362 A24 2.06288 -0.00005 0.00000 -0.00026 -0.00026 2.06262 A25 1.77839 -0.00007 0.00000 -0.00083 -0.00083 1.77757 A26 1.75456 0.00001 0.00000 0.00047 0.00047 1.75503 A27 1.68320 0.00001 0.00000 -0.00005 -0.00005 1.68315 A28 2.07702 0.00006 0.00000 0.00004 0.00004 2.07705 A29 2.07485 -0.00002 0.00000 0.00017 0.00017 2.07502 A30 1.98639 0.00000 0.00000 0.00004 0.00004 1.98643 D1 0.31490 -0.00002 0.00000 0.00015 0.00015 0.31505 D2 3.10086 0.00008 0.00000 0.00136 0.00136 3.10223 D3 2.87020 0.00004 0.00000 0.00063 0.00063 2.87082 D4 -0.62703 0.00013 0.00000 0.00184 0.00184 -0.62519 D5 -1.59250 -0.00001 0.00000 0.00010 0.00010 -1.59240 D6 1.19346 0.00009 0.00000 0.00132 0.00132 1.19478 D7 -3.10432 0.00004 0.00000 0.00046 0.00046 -3.10386 D8 1.03389 0.00000 0.00000 0.00055 0.00055 1.03443 D9 -0.98610 0.00000 0.00000 0.00042 0.00042 -0.98569 D10 1.15888 0.00004 0.00000 0.00033 0.00033 1.15921 D11 -0.98610 0.00000 0.00000 0.00041 0.00041 -0.98569 D12 -3.00609 0.00000 0.00000 0.00028 0.00028 -3.00581 D13 -0.95934 0.00008 0.00000 0.00038 0.00038 -0.95896 D14 -3.10432 0.00004 0.00000 0.00047 0.00047 -3.10386 D15 1.15887 0.00004 0.00000 0.00034 0.00034 1.15921 D16 -3.10063 -0.00009 0.00000 -0.00158 -0.00158 -3.10221 D17 0.62693 -0.00012 0.00000 -0.00185 -0.00185 0.62508 D18 -1.19342 -0.00009 0.00000 -0.00141 -0.00141 -1.19484 D19 -0.31465 0.00000 0.00000 -0.00038 -0.00038 -0.31503 D20 -2.87029 -0.00002 0.00000 -0.00064 -0.00064 -2.87093 D21 1.59255 0.00001 0.00000 -0.00021 -0.00021 1.59234 D22 3.10406 -0.00004 0.00000 -0.00005 -0.00005 3.10401 D23 -1.15911 -0.00004 0.00000 0.00007 0.00007 -1.15904 D24 0.95919 -0.00008 0.00000 -0.00008 -0.00008 0.95911 D25 -1.03426 0.00000 0.00000 -0.00002 -0.00002 -1.03428 D26 0.98575 0.00001 0.00000 0.00010 0.00010 0.98586 D27 3.10406 -0.00004 0.00000 -0.00005 -0.00005 3.10401 D28 0.98575 0.00001 0.00000 0.00010 0.00010 0.98586 D29 3.00577 0.00001 0.00000 0.00022 0.00022 3.00599 D30 -1.15911 -0.00004 0.00000 0.00007 0.00007 -1.15904 D31 1.59255 0.00001 0.00000 -0.00021 -0.00021 1.59234 D32 -1.19342 -0.00009 0.00000 -0.00141 -0.00141 -1.19484 D33 -0.31465 0.00000 0.00000 -0.00038 -0.00038 -0.31503 D34 -3.10062 -0.00009 0.00000 -0.00159 -0.00159 -3.10221 D35 -2.87027 -0.00002 0.00000 -0.00065 -0.00065 -2.87092 D36 0.62694 -0.00012 0.00000 -0.00186 -0.00186 0.62508 D37 1.19346 0.00009 0.00000 0.00132 0.00132 1.19478 D38 3.10087 0.00008 0.00000 0.00136 0.00136 3.10223 D39 -0.62702 0.00013 0.00000 0.00183 0.00183 -0.62519 D40 -1.59250 -0.00001 0.00000 0.00010 0.00010 -1.59240 D41 0.31491 -0.00002 0.00000 0.00014 0.00014 0.31505 D42 2.87021 0.00003 0.00000 0.00062 0.00062 2.87082 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.003320 0.001800 NO RMS Displacement 0.000831 0.001200 YES Predicted change in Energy=-1.999296D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364372 0.133028 -0.772602 2 1 0 2.323489 -0.347681 -0.855019 3 1 0 1.416001 1.206024 -0.767269 4 6 0 0.251895 -0.482656 -1.332503 5 1 0 0.314653 -1.531269 -1.564772 6 6 0 -1.008924 0.086605 -1.204450 7 1 0 -1.858684 -0.429464 -1.615981 8 1 0 -1.099685 1.156814 -1.224925 9 6 0 -1.364360 -0.133101 0.772612 10 1 0 -2.323519 0.347531 0.854995 11 1 0 -1.415876 -1.206096 0.767202 12 6 0 -0.251933 0.482655 1.332497 13 1 0 -0.314785 1.531267 1.564748 14 6 0 1.008935 -0.086532 1.204443 15 1 0 1.858642 0.429613 1.615992 16 1 0 1.099777 -1.156737 1.225031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074251 1.801453 0.000000 4 C 1.389302 2.130191 2.127504 0.000000 5 H 2.121162 2.437223 3.056429 1.075861 0.000000 6 C 2.412712 3.378710 2.706379 1.389287 2.121133 7 H 3.378723 4.251626 3.757485 2.130195 2.437210 8 H 2.706346 3.757454 2.557450 2.127487 3.056409 9 C 3.147140 4.036764 3.448898 2.676935 3.199582 10 H 4.036783 5.000215 4.165665 3.479528 4.042909 11 H 3.448772 4.165493 4.023985 2.777335 2.922083 12 C 2.676961 3.479580 2.777460 2.878870 3.573664 13 H 3.199663 4.043044 2.922278 3.573664 4.423710 14 C 2.020705 2.457160 2.392500 2.676961 3.199663 15 H 2.457162 2.631760 2.545325 3.479583 4.043046 16 H 2.392497 2.545319 3.106751 2.777458 2.922275 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801466 0.000000 9 C 2.020737 2.457146 2.392507 0.000000 10 H 2.457144 2.631637 2.545344 1.076001 0.000000 11 H 2.392509 2.545349 3.106749 1.074245 1.801466 12 C 2.676936 3.479530 2.777333 1.389287 2.130195 13 H 3.199583 4.042911 2.922082 2.121133 2.437210 14 C 3.147141 4.036785 3.448771 2.412712 3.378724 15 H 4.036766 5.000217 4.165493 3.378710 4.251626 16 H 3.448898 4.165665 4.023983 2.706379 3.757486 11 12 13 14 15 11 H 0.000000 12 C 2.127487 0.000000 13 H 3.056409 1.075861 0.000000 14 C 2.706347 1.389302 2.121162 0.000000 15 H 3.757454 2.130190 2.437222 1.076002 0.000000 16 H 2.557450 2.127504 3.056429 1.074251 1.801454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977204 1.206369 -0.256653 2 1 0 1.300708 2.125804 0.199158 3 1 0 0.823164 1.278786 -1.317334 4 6 0 1.412418 -0.000010 0.277575 5 1 0 1.804153 -0.000055 1.279584 6 6 0 0.977216 -1.206343 -0.256727 7 1 0 1.300695 -2.125822 0.199012 8 1 0 0.823078 -1.278664 -1.317393 9 6 0 -0.977201 -1.206354 0.256727 10 1 0 -1.300668 -2.125837 -0.199012 11 1 0 -0.823065 -1.278673 1.317394 12 6 0 -1.412418 -0.000026 -0.277575 13 1 0 -1.804153 -0.000076 -1.279584 14 6 0 -0.977218 1.206358 0.256653 15 1 0 -1.300735 2.125789 -0.199157 16 1 0 -0.823176 1.278777 1.317333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896140 4.0334886 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 231.7455266245 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\repeat(d)_chair_opt_frozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000056 0.000006 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) = -231.619322331 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051484 -0.000003063 0.000030766 2 1 -0.000011326 0.000001065 -0.000020716 3 1 -0.000026839 -0.000006723 0.000003220 4 6 -0.000000397 -0.000021031 -0.000019629 5 1 0.000001129 0.000000333 0.000005451 6 6 0.000044281 -0.000005269 0.000037894 7 1 0.000018676 0.000002168 -0.000017366 8 1 0.000021275 -0.000002748 0.000011121 9 6 0.000054070 0.000007081 -0.000019970 10 1 0.000011532 -0.000001591 0.000023027 11 1 0.000023771 0.000003656 -0.000003127 12 6 -0.000007805 0.000020871 0.000018156 13 1 0.000002973 -0.000000248 -0.000004718 14 6 -0.000037945 0.000001421 -0.000047053 15 1 -0.000017680 -0.000001621 0.000015244 16 1 -0.000024234 0.000005698 -0.000012301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054070 RMS 0.000020877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070673 RMS 0.000020092 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 --- -0.04946 0.00771 0.01165 0.02094 0.02403 Eigenvalues --- 0.02499 0.03558 0.04529 0.05190 0.06037 Eigenvalues --- 0.06167 0.06231 0.07047 0.07107 0.07319 Eigenvalues --- 0.07738 0.07992 0.08000 0.08346 0.08550 Eigenvalues --- 0.09248 0.10280 0.11517 0.14752 0.15111 Eigenvalues --- 0.16361 0.16976 0.22075 0.36477 0.36485 Eigenvalues --- 0.36693 0.36695 0.36696 0.36753 0.36862 Eigenvalues --- 0.36862 0.36863 0.36884 0.44388 0.47950 Eigenvalues --- 0.48877 0.49743 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A6 A12 1 0.62257 -0.61363 0.11183 0.11180 -0.11009 A18 R6 R12 R14 R3 1 -0.11006 -0.09097 -0.09097 0.08936 0.08936 RFO step: Lambda0=1.636281083D-09 Lambda=-3.37027722D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041395 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R2 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R3 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R4 3.81858 -0.00002 0.00000 -0.00027 -0.00027 3.81831 R5 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R6 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R7 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81864 -0.00001 0.00000 -0.00048 -0.00048 3.81816 R10 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R11 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R12 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R13 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R14 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R15 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R16 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 1.98643 0.00001 0.00000 0.00015 0.00015 1.98658 A2 2.07706 -0.00003 0.00000 -0.00012 -0.00012 2.07694 A3 1.75502 0.00001 0.00000 0.00029 0.00029 1.75531 A4 2.07502 0.00001 0.00000 -0.00013 -0.00013 2.07489 A5 1.68316 -0.00001 0.00000 -0.00011 -0.00011 1.68305 A6 1.77757 0.00001 0.00000 -0.00001 -0.00001 1.77756 A7 2.06262 0.00001 0.00000 0.00025 0.00025 2.06287 A8 2.10362 -0.00003 0.00000 -0.00051 -0.00051 2.10311 A9 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A10 2.07709 -0.00003 0.00000 -0.00007 -0.00007 2.07701 A11 2.07502 0.00001 0.00000 -0.00018 -0.00018 2.07484 A12 1.77752 0.00001 0.00000 -0.00003 -0.00003 1.77749 A13 1.98646 0.00001 0.00000 0.00012 0.00012 1.98658 A14 1.75498 0.00002 0.00000 0.00032 0.00032 1.75529 A15 1.68314 -0.00001 0.00000 -0.00003 -0.00003 1.68311 A16 1.75497 0.00002 0.00000 0.00032 0.00032 1.75529 A17 1.68314 -0.00001 0.00000 -0.00003 -0.00003 1.68311 A18 1.77753 0.00001 0.00000 -0.00003 -0.00003 1.77749 A19 1.98646 0.00001 0.00000 0.00012 0.00012 1.98658 A20 2.07709 -0.00003 0.00000 -0.00007 -0.00007 2.07701 A21 2.07502 0.00001 0.00000 -0.00018 -0.00018 2.07484 A22 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A23 2.10362 -0.00003 0.00000 -0.00051 -0.00051 2.10311 A24 2.06262 0.00001 0.00000 0.00025 0.00025 2.06287 A25 1.77757 0.00001 0.00000 0.00000 0.00000 1.77756 A26 1.75503 0.00001 0.00000 0.00029 0.00029 1.75531 A27 1.68315 -0.00001 0.00000 -0.00011 -0.00011 1.68305 A28 2.07705 -0.00003 0.00000 -0.00012 -0.00012 2.07694 A29 2.07502 0.00001 0.00000 -0.00013 -0.00013 2.07489 A30 1.98643 0.00001 0.00000 0.00015 0.00015 1.98658 D1 0.31505 0.00001 0.00000 0.00038 0.00038 0.31543 D2 3.10223 0.00001 0.00000 0.00050 0.00050 3.10272 D3 2.87082 0.00000 0.00000 0.00026 0.00026 2.87108 D4 -0.62519 0.00000 0.00000 0.00038 0.00038 -0.62482 D5 -1.59240 0.00000 0.00000 0.00008 0.00008 -1.59231 D6 1.19478 -0.00001 0.00000 0.00020 0.00020 1.19497 D7 -3.10386 -0.00001 0.00000 -0.00042 -0.00042 -3.10427 D8 1.03443 0.00001 0.00000 -0.00039 -0.00039 1.03404 D9 -0.98569 -0.00001 0.00000 -0.00058 -0.00058 -0.98627 D10 1.15921 -0.00002 0.00000 -0.00061 -0.00061 1.15860 D11 -0.98569 -0.00001 0.00000 -0.00059 -0.00059 -0.98627 D12 -3.00581 -0.00002 0.00000 -0.00078 -0.00078 -3.00658 D13 -0.95896 -0.00003 0.00000 -0.00044 -0.00044 -0.95940 D14 -3.10386 -0.00001 0.00000 -0.00041 -0.00041 -3.10427 D15 1.15921 -0.00002 0.00000 -0.00061 -0.00061 1.15860 D16 -3.10221 -0.00001 0.00000 -0.00068 -0.00068 -3.10289 D17 0.62508 0.00000 0.00000 -0.00046 -0.00046 0.62462 D18 -1.19484 0.00001 0.00000 -0.00034 -0.00034 -1.19518 D19 -0.31503 -0.00001 0.00000 -0.00057 -0.00057 -0.31560 D20 -2.87093 0.00000 0.00000 -0.00035 -0.00035 -2.87128 D21 1.59234 0.00001 0.00000 -0.00024 -0.00024 1.59211 D22 3.10401 0.00001 0.00000 0.00075 0.00075 3.10476 D23 -1.15904 0.00002 0.00000 0.00093 0.00093 -1.15811 D24 0.95911 0.00003 0.00000 0.00072 0.00072 0.95984 D25 -1.03428 -0.00001 0.00000 0.00078 0.00078 -1.03350 D26 0.98586 0.00001 0.00000 0.00096 0.00096 0.98681 D27 3.10401 0.00001 0.00000 0.00075 0.00075 3.10476 D28 0.98586 0.00000 0.00000 0.00096 0.00096 0.98681 D29 3.00599 0.00002 0.00000 0.00114 0.00114 3.00713 D30 -1.15904 0.00002 0.00000 0.00093 0.00093 -1.15811 D31 1.59234 0.00001 0.00000 -0.00024 -0.00024 1.59211 D32 -1.19484 0.00001 0.00000 -0.00034 -0.00034 -1.19518 D33 -0.31503 -0.00001 0.00000 -0.00057 -0.00057 -0.31560 D34 -3.10221 -0.00001 0.00000 -0.00068 -0.00068 -3.10289 D35 -2.87092 0.00000 0.00000 -0.00036 -0.00036 -2.87128 D36 0.62508 0.00000 0.00000 -0.00047 -0.00047 0.62462 D37 1.19478 -0.00001 0.00000 0.00020 0.00020 1.19497 D38 3.10223 0.00001 0.00000 0.00049 0.00049 3.10272 D39 -0.62519 0.00000 0.00000 0.00037 0.00037 -0.62482 D40 -1.59240 0.00000 0.00000 0.00008 0.00008 -1.59231 D41 0.31505 0.00001 0.00000 0.00038 0.00038 0.31543 D42 2.87082 0.00000 0.00000 0.00026 0.00026 2.87108 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001685 0.001800 YES RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-1.677020D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.0207 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8142 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0065 -DE/DX = 0.0 ! ! A3 A(2,1,14) 100.5555 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8899 -DE/DX = 0.0 ! ! A5 A(3,1,14) 96.4378 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8471 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1793 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5286 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1779 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.0082 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.89 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8447 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.816 -DE/DX = 0.0 ! ! A14 A(7,6,9) 100.5527 -DE/DX = 0.0 ! ! A15 A(8,6,9) 96.4367 -DE/DX = 0.0 ! ! A16 A(6,9,10) 100.5526 -DE/DX = 0.0 ! ! A17 A(6,9,11) 96.4368 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8447 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.816 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0082 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.89 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1779 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5286 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1793 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8471 -DE/DX = 0.0 ! ! A26 A(1,14,15) 100.5557 -DE/DX = 0.0 ! ! A27 A(1,14,16) 96.4377 -DE/DX = 0.0 ! ! A28 A(12,14,15) 119.0065 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.8899 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8143 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 18.0511 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.7444 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 164.486 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -35.8208 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -91.2376 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 68.4557 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -177.8379 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 59.2686 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -56.4758 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 66.4178 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -56.4757 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -172.22 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -54.9443 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -177.8379 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 66.4178 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.7435 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 35.8145 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -68.459 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -18.0499 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -164.4919 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 91.2345 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 177.8466 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -66.4081 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 54.9531 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -59.2599 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 56.4854 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 177.8466 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 56.4854 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 172.2306 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -66.4081 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 91.2345 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -68.459 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -18.0498 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -177.7433 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -164.4918 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 35.8147 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 68.4556 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 177.7445 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -35.8206 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -91.2377 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 18.0512 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 164.4861 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364372 0.133028 -0.772602 2 1 0 2.323489 -0.347681 -0.855019 3 1 0 1.416001 1.206024 -0.767269 4 6 0 0.251895 -0.482656 -1.332503 5 1 0 0.314653 -1.531269 -1.564772 6 6 0 -1.008924 0.086605 -1.204450 7 1 0 -1.858684 -0.429464 -1.615981 8 1 0 -1.099685 1.156814 -1.224925 9 6 0 -1.364360 -0.133101 0.772612 10 1 0 -2.323519 0.347531 0.854995 11 1 0 -1.415876 -1.206096 0.767202 12 6 0 -0.251933 0.482655 1.332497 13 1 0 -0.314785 1.531267 1.564748 14 6 0 1.008935 -0.086532 1.204443 15 1 0 1.858642 0.429613 1.615992 16 1 0 1.099777 -1.156737 1.225031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074251 1.801453 0.000000 4 C 1.389302 2.130191 2.127504 0.000000 5 H 2.121162 2.437223 3.056429 1.075861 0.000000 6 C 2.412712 3.378710 2.706379 1.389287 2.121133 7 H 3.378723 4.251626 3.757485 2.130195 2.437210 8 H 2.706346 3.757454 2.557450 2.127487 3.056409 9 C 3.147140 4.036764 3.448898 2.676935 3.199582 10 H 4.036783 5.000215 4.165665 3.479528 4.042909 11 H 3.448772 4.165493 4.023985 2.777335 2.922083 12 C 2.676961 3.479580 2.777460 2.878870 3.573664 13 H 3.199663 4.043044 2.922278 3.573664 4.423710 14 C 2.020705 2.457160 2.392500 2.676961 3.199663 15 H 2.457162 2.631760 2.545325 3.479583 4.043046 16 H 2.392497 2.545319 3.106751 2.777458 2.922275 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801466 0.000000 9 C 2.020737 2.457146 2.392507 0.000000 10 H 2.457144 2.631637 2.545344 1.076001 0.000000 11 H 2.392509 2.545349 3.106749 1.074245 1.801466 12 C 2.676936 3.479530 2.777333 1.389287 2.130195 13 H 3.199583 4.042911 2.922082 2.121133 2.437210 14 C 3.147141 4.036785 3.448771 2.412712 3.378724 15 H 4.036766 5.000217 4.165493 3.378710 4.251626 16 H 3.448898 4.165665 4.023983 2.706379 3.757486 11 12 13 14 15 11 H 0.000000 12 C 2.127487 0.000000 13 H 3.056409 1.075861 0.000000 14 C 2.706347 1.389302 2.121162 0.000000 15 H 3.757454 2.130190 2.437222 1.076002 0.000000 16 H 2.557450 2.127504 3.056429 1.074251 1.801454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977204 1.206369 -0.256653 2 1 0 1.300708 2.125804 0.199158 3 1 0 0.823164 1.278786 -1.317334 4 6 0 1.412418 -0.000010 0.277575 5 1 0 1.804153 -0.000055 1.279584 6 6 0 0.977216 -1.206343 -0.256727 7 1 0 1.300695 -2.125822 0.199012 8 1 0 0.823078 -1.278664 -1.317393 9 6 0 -0.977201 -1.206354 0.256727 10 1 0 -1.300668 -2.125837 -0.199012 11 1 0 -0.823065 -1.278673 1.317394 12 6 0 -1.412418 -0.000026 -0.277575 13 1 0 -1.804153 -0.000076 -1.279584 14 6 0 -0.977218 1.206358 0.256653 15 1 0 -1.300735 2.125789 -0.199157 16 1 0 -0.823176 1.278777 1.317333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896140 4.0334886 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 -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 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 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09163 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40629 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62751 1.67665 Alpha virt. eigenvalues -- 1.77721 1.95818 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372926 0.387630 0.397062 0.438470 -0.042395 -0.112724 2 H 0.387630 0.471788 -0.024087 -0.044486 -0.002380 0.003382 3 H 0.397062 -0.024087 0.474377 -0.049698 0.002274 0.000558 4 C 0.438470 -0.044486 -0.049698 5.303586 0.407693 0.438493 5 H -0.042395 -0.002380 0.002274 0.407693 0.468773 -0.042400 6 C -0.112724 0.003382 0.000558 0.438493 -0.042400 5.372948 7 H 0.003382 -0.000062 -0.000042 -0.044485 -0.002379 0.387631 8 H 0.000558 -0.000042 0.001851 -0.049700 0.002274 0.397064 9 C -0.018448 0.000187 0.000460 -0.055775 0.000218 0.093316 10 H 0.000187 0.000000 -0.000011 0.001084 -0.000016 -0.010548 11 H 0.000460 -0.000011 -0.000005 -0.006377 0.000397 -0.020978 12 C -0.055773 0.001084 -0.006375 -0.052701 0.000010 -0.055775 13 H 0.000219 -0.000016 0.000397 0.000010 0.000004 0.000218 14 C 0.093360 -0.010549 -0.020980 -0.055773 0.000219 -0.018448 15 H -0.010549 -0.000291 -0.000563 0.001084 -0.000016 0.000187 16 H -0.020980 -0.000563 0.000957 -0.006375 0.000397 0.000460 7 8 9 10 11 12 1 C 0.003382 0.000558 -0.018448 0.000187 0.000460 -0.055773 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001084 3 H -0.000042 0.001851 0.000460 -0.000011 -0.000005 -0.006375 4 C -0.044485 -0.049700 -0.055775 0.001084 -0.006377 -0.052701 5 H -0.002379 0.002274 0.000218 -0.000016 0.000397 0.000010 6 C 0.387631 0.397064 0.093316 -0.010548 -0.020978 -0.055775 7 H 0.471778 -0.024085 -0.010548 -0.000291 -0.000563 0.001084 8 H -0.024085 0.474370 -0.020979 -0.000563 0.000957 -0.006377 9 C -0.010548 -0.020979 5.372948 0.387631 0.397064 0.438493 10 H -0.000291 -0.000563 0.387631 0.471778 -0.024085 -0.044485 11 H -0.000563 0.000957 0.397064 -0.024085 0.474370 -0.049700 12 C 0.001084 -0.006377 0.438493 -0.044485 -0.049700 5.303586 13 H -0.000016 0.000397 -0.042400 -0.002379 0.002274 0.407693 14 C 0.000187 0.000460 -0.112724 0.003382 0.000558 0.438470 15 H 0.000000 -0.000011 0.003382 -0.000062 -0.000042 -0.044486 16 H -0.000011 -0.000005 0.000558 -0.000042 0.001851 -0.049698 13 14 15 16 1 C 0.000219 0.093360 -0.010549 -0.020980 2 H -0.000016 -0.010549 -0.000291 -0.000563 3 H 0.000397 -0.020980 -0.000563 0.000957 4 C 0.000010 -0.055773 0.001084 -0.006375 5 H 0.000004 0.000219 -0.000016 0.000397 6 C 0.000218 -0.018448 0.000187 0.000460 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000397 0.000460 -0.000011 -0.000005 9 C -0.042400 -0.112724 0.003382 0.000558 10 H -0.002379 0.003382 -0.000062 -0.000042 11 H 0.002274 0.000558 -0.000042 0.001851 12 C 0.407693 0.438470 -0.044486 -0.049698 13 H 0.468773 -0.042395 -0.002380 0.002274 14 C -0.042395 5.372926 0.387630 0.397062 15 H -0.002380 0.387630 0.471788 -0.024087 16 H 0.002274 0.397062 -0.024087 0.474377 Mulliken charges: 1 1 C -0.433384 2 H 0.218415 3 H 0.223826 4 C -0.225049 5 H 0.207328 6 C -0.433384 7 H 0.218420 8 H 0.223829 9 C -0.433385 10 H 0.218420 11 H 0.223829 12 C -0.225049 13 H 0.207328 14 C -0.433384 15 H 0.218415 16 H 0.223826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C -0.017721 6 C 0.008865 9 C 0.008864 12 C -0.017721 14 C 0.008857 Electronic spatial extent (au): = 569.9639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3773 YY= -35.6387 ZZ= -36.8762 XY= -0.0001 XZ= 2.0244 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4132 YY= 3.3253 ZZ= 2.0879 XY= -0.0001 XZ= 2.0244 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6953 YYYY= -308.3037 ZZZZ= -86.4889 XXXY= -0.0004 XXXZ= 13.2322 YYYX= -0.0002 YYYZ= 0.0001 ZZZX= 2.6497 ZZZY= 0.0000 XXYY= -111.5101 XXZZ= -73.4664 YYZZ= -68.8257 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317455266245D+02 E-N=-1.001831063950D+03 KE= 2.312257495429D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RHF|3-21G|C6H10|VR813|18-Nov-2015|0 ||# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity inte gral=grid=ultrafine||opt_chair_ts_guess_(c)||0,1|C,1.364371561,0.13302 7887,-0.7726020424|H,2.3234892792,-0.347680999,-0.8550185862|H,1.41600 14455,1.2060242135,-0.7672690962|C,0.2518950229,-0.4826556783,-1.33250 3482|H,0.3146529375,-1.5312694288,-1.5647717093|C,-1.0089236493,0.0866 054314,-1.2044495815|H,-1.8586837652,-0.4294638868,-1.6159809916|H,-1. 099685231,1.1568136521,-1.2249253174|C,-1.364360091,-0.1331006236,0.77 26123938|H,-2.3235185481,0.3475305175,0.8549952285|H,-1.4158759042,-1. 2060962138,0.7672023103|C,-0.2519329998,0.4826548367,1.3324965524|H,-0 .314784581,1.5312666421,1.5647482265|C,1.0089353893,-0.0865321686,1.20 44432637|H,1.8586423322,0.4296131334,1.6159918063|H,1.099776802,-1.156 7373148,1.2250310253||Version=EM64W-G09RevD.01|State=1-A|HF=-231.61932 23|RMSD=2.498e-009|RMSF=2.088e-005|Dipole=-0.000048,-0.0000009,-0.0000 086|Quadrupole=2.2579478,1.8702006,-4.1281484,-0.1007261,1.1888939,0.6 183913|PG=C01 [X(C6H10)]||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 18 15:59:59 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\repeat(d)_chair_opt_frozen.chk" ---------------------- opt_chair_ts_guess_(c) ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.364371561,0.133027887,-0.7726020424 H,0,2.3234892792,-0.347680999,-0.8550185862 H,0,1.4160014455,1.2060242135,-0.7672690962 C,0,0.2518950229,-0.4826556783,-1.332503482 H,0,0.3146529375,-1.5312694288,-1.5647717093 C,0,-1.0089236493,0.0866054314,-1.2044495815 H,0,-1.8586837652,-0.4294638868,-1.6159809916 H,0,-1.099685231,1.1568136521,-1.2249253174 C,0,-1.364360091,-0.1331006236,0.7726123938 H,0,-2.3235185481,0.3475305175,0.8549952285 H,0,-1.4158759042,-1.2060962138,0.7672023103 C,0,-0.2519329998,0.4826548367,1.3324965524 H,0,-0.314784581,1.5312666421,1.5647482265 C,0,1.0089353893,-0.0865321686,1.2044432637 H,0,1.8586423322,0.4296131334,1.6159918063 H,0,1.099776802,-1.1567373148,1.2250310253 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8142 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0065 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 100.5555 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8899 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 96.4378 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.8471 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1793 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5286 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1779 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.0082 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.89 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 101.8447 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.816 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 100.5527 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 96.4367 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 100.5526 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 96.4368 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 101.8447 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.816 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0082 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.89 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1779 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5286 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1793 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 101.8471 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 100.5557 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 96.4377 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 119.0065 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 118.8899 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8143 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 18.0511 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 177.7444 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 164.486 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -35.8208 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -91.2376 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 68.4557 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -177.8379 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 59.2686 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -56.4758 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 66.4178 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -56.4757 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -172.22 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -54.9443 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -177.8379 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 66.4178 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -177.7435 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 35.8145 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) -68.459 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -18.0499 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -164.4919 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) 91.2345 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) 177.8466 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) -66.4081 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) 54.9531 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) -59.2599 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) 56.4854 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 177.8466 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) 56.4854 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) 172.2306 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -66.4081 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) 91.2345 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) -68.459 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -18.0498 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -177.7433 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -164.4918 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 35.8147 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) 68.4556 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 177.7445 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -35.8206 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) -91.2377 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 18.0512 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 164.4861 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 1.364372 0.133028 -0.772602 2 1 0 2.323489 -0.347681 -0.855019 3 1 0 1.416001 1.206024 -0.767269 4 6 0 0.251895 -0.482656 -1.332503 5 1 0 0.314653 -1.531269 -1.564772 6 6 0 -1.008924 0.086605 -1.204450 7 1 0 -1.858684 -0.429464 -1.615981 8 1 0 -1.099685 1.156814 -1.224925 9 6 0 -1.364360 -0.133101 0.772612 10 1 0 -2.323519 0.347531 0.854995 11 1 0 -1.415876 -1.206096 0.767202 12 6 0 -0.251933 0.482655 1.332497 13 1 0 -0.314785 1.531267 1.564748 14 6 0 1.008935 -0.086532 1.204443 15 1 0 1.858642 0.429613 1.615992 16 1 0 1.099777 -1.156737 1.225031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074251 1.801453 0.000000 4 C 1.389302 2.130191 2.127504 0.000000 5 H 2.121162 2.437223 3.056429 1.075861 0.000000 6 C 2.412712 3.378710 2.706379 1.389287 2.121133 7 H 3.378723 4.251626 3.757485 2.130195 2.437210 8 H 2.706346 3.757454 2.557450 2.127487 3.056409 9 C 3.147140 4.036764 3.448898 2.676935 3.199582 10 H 4.036783 5.000215 4.165665 3.479528 4.042909 11 H 3.448772 4.165493 4.023985 2.777335 2.922083 12 C 2.676961 3.479580 2.777460 2.878870 3.573664 13 H 3.199663 4.043044 2.922278 3.573664 4.423710 14 C 2.020705 2.457160 2.392500 2.676961 3.199663 15 H 2.457162 2.631760 2.545325 3.479583 4.043046 16 H 2.392497 2.545319 3.106751 2.777458 2.922275 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801466 0.000000 9 C 2.020737 2.457146 2.392507 0.000000 10 H 2.457144 2.631637 2.545344 1.076001 0.000000 11 H 2.392509 2.545349 3.106749 1.074245 1.801466 12 C 2.676936 3.479530 2.777333 1.389287 2.130195 13 H 3.199583 4.042911 2.922082 2.121133 2.437210 14 C 3.147141 4.036785 3.448771 2.412712 3.378724 15 H 4.036766 5.000217 4.165493 3.378710 4.251626 16 H 3.448898 4.165665 4.023983 2.706379 3.757486 11 12 13 14 15 11 H 0.000000 12 C 2.127487 0.000000 13 H 3.056409 1.075861 0.000000 14 C 2.706347 1.389302 2.121162 0.000000 15 H 3.757454 2.130190 2.437222 1.076002 0.000000 16 H 2.557450 2.127504 3.056429 1.074251 1.801454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977204 1.206369 -0.256653 2 1 0 1.300708 2.125804 0.199158 3 1 0 0.823164 1.278786 -1.317334 4 6 0 1.412418 -0.000010 0.277575 5 1 0 1.804153 -0.000055 1.279584 6 6 0 0.977216 -1.206343 -0.256727 7 1 0 1.300695 -2.125822 0.199012 8 1 0 0.823078 -1.278664 -1.317393 9 6 0 -0.977201 -1.206354 0.256727 10 1 0 -1.300668 -2.125837 -0.199012 11 1 0 -0.823065 -1.278673 1.317394 12 6 0 -1.412418 -0.000026 -0.277575 13 1 0 -1.804153 -0.000076 -1.279584 14 6 0 -0.977218 1.206358 0.256653 15 1 0 -1.300735 2.125789 -0.199157 16 1 0 -0.823176 1.278777 1.317333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896140 4.0334886 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 231.7455266245 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\repeat(d)_chair_opt_frozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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) = -231.619322331 A.U. after 1 cycles NFock= 1 Conv=0.14D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.76D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.87D-12 8.06D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.29D-12 3.18D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.79D-14 7.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 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 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09163 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40629 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62751 1.67665 Alpha virt. eigenvalues -- 1.77721 1.95818 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372926 0.387630 0.397062 0.438470 -0.042395 -0.112724 2 H 0.387630 0.471788 -0.024087 -0.044486 -0.002380 0.003382 3 H 0.397062 -0.024087 0.474377 -0.049698 0.002274 0.000558 4 C 0.438470 -0.044486 -0.049698 5.303586 0.407693 0.438493 5 H -0.042395 -0.002380 0.002274 0.407693 0.468773 -0.042400 6 C -0.112724 0.003382 0.000558 0.438493 -0.042400 5.372948 7 H 0.003382 -0.000062 -0.000042 -0.044485 -0.002379 0.387631 8 H 0.000558 -0.000042 0.001851 -0.049700 0.002274 0.397064 9 C -0.018448 0.000187 0.000460 -0.055775 0.000218 0.093316 10 H 0.000187 0.000000 -0.000011 0.001084 -0.000016 -0.010548 11 H 0.000460 -0.000011 -0.000005 -0.006377 0.000397 -0.020978 12 C -0.055773 0.001084 -0.006375 -0.052701 0.000010 -0.055775 13 H 0.000219 -0.000016 0.000397 0.000010 0.000004 0.000218 14 C 0.093360 -0.010549 -0.020980 -0.055773 0.000219 -0.018448 15 H -0.010549 -0.000291 -0.000563 0.001084 -0.000016 0.000187 16 H -0.020980 -0.000563 0.000957 -0.006375 0.000397 0.000460 7 8 9 10 11 12 1 C 0.003382 0.000558 -0.018448 0.000187 0.000460 -0.055773 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001084 3 H -0.000042 0.001851 0.000460 -0.000011 -0.000005 -0.006375 4 C -0.044485 -0.049700 -0.055775 0.001084 -0.006377 -0.052701 5 H -0.002379 0.002274 0.000218 -0.000016 0.000397 0.000010 6 C 0.387631 0.397064 0.093316 -0.010548 -0.020978 -0.055775 7 H 0.471778 -0.024085 -0.010548 -0.000291 -0.000563 0.001084 8 H -0.024085 0.474370 -0.020979 -0.000563 0.000957 -0.006377 9 C -0.010548 -0.020979 5.372948 0.387631 0.397064 0.438493 10 H -0.000291 -0.000563 0.387631 0.471778 -0.024085 -0.044485 11 H -0.000563 0.000957 0.397064 -0.024085 0.474370 -0.049700 12 C 0.001084 -0.006377 0.438493 -0.044485 -0.049700 5.303586 13 H -0.000016 0.000397 -0.042400 -0.002379 0.002274 0.407693 14 C 0.000187 0.000460 -0.112724 0.003382 0.000558 0.438470 15 H 0.000000 -0.000011 0.003382 -0.000062 -0.000042 -0.044486 16 H -0.000011 -0.000005 0.000558 -0.000042 0.001851 -0.049698 13 14 15 16 1 C 0.000219 0.093360 -0.010549 -0.020980 2 H -0.000016 -0.010549 -0.000291 -0.000563 3 H 0.000397 -0.020980 -0.000563 0.000957 4 C 0.000010 -0.055773 0.001084 -0.006375 5 H 0.000004 0.000219 -0.000016 0.000397 6 C 0.000218 -0.018448 0.000187 0.000460 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000397 0.000460 -0.000011 -0.000005 9 C -0.042400 -0.112724 0.003382 0.000558 10 H -0.002379 0.003382 -0.000062 -0.000042 11 H 0.002274 0.000558 -0.000042 0.001851 12 C 0.407693 0.438470 -0.044486 -0.049698 13 H 0.468773 -0.042395 -0.002380 0.002274 14 C -0.042395 5.372926 0.387630 0.397062 15 H -0.002380 0.387630 0.471788 -0.024087 16 H 0.002274 0.397062 -0.024087 0.474377 Mulliken charges: 1 1 C -0.433384 2 H 0.218415 3 H 0.223826 4 C -0.225049 5 H 0.207328 6 C -0.433384 7 H 0.218420 8 H 0.223829 9 C -0.433385 10 H 0.218420 11 H 0.223829 12 C -0.225049 13 H 0.207328 14 C -0.433384 15 H 0.218415 16 H 0.223826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C -0.017721 6 C 0.008865 9 C 0.008864 12 C -0.017721 14 C 0.008857 APT charges: 1 1 C 0.084236 2 H 0.017986 3 H -0.009716 4 C -0.212416 5 H 0.027393 6 C 0.084225 7 H 0.018002 8 H -0.009710 9 C 0.084224 10 H 0.018002 11 H -0.009710 12 C -0.212416 13 H 0.027393 14 C 0.084237 15 H 0.017986 16 H -0.009715 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092506 4 C -0.185023 6 C 0.092517 9 C 0.092516 12 C -0.185023 14 C 0.092507 Electronic spatial extent (au): = 569.9639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3773 YY= -35.6387 ZZ= -36.8762 XY= -0.0001 XZ= 2.0244 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4132 YY= 3.3253 ZZ= 2.0879 XY= -0.0001 XZ= 2.0244 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6953 YYYY= -308.3037 ZZZZ= -86.4889 XXXY= -0.0004 XXXZ= 13.2322 YYYX= -0.0002 YYYZ= 0.0001 ZZZX= 2.6497 ZZZY= 0.0000 XXYY= -111.5101 XXZZ= -73.4664 YYZZ= -68.8257 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317455266245D+02 E-N=-1.001831063940D+03 KE= 2.312257495388D+02 Exact polarizability: 64.156 0.000 70.958 5.794 0.000 49.768 Approx polarizability: 63.856 0.000 69.210 7.390 0.000 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8859 -0.0007 -0.0005 0.0008 2.1849 5.6608 Low frequencies --- 8.1878 209.6295 395.8898 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0398237 2.5534094 0.4529682 Diagonal vibrational hyperpolarizability: -0.0000199 0.0068917 -0.0000068 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8859 209.6295 395.8898 Red. masses -- 9.8846 2.2192 6.7691 Frc consts -- 3.8958 0.0575 0.6251 IR Inten -- 5.8318 1.5756 0.0000 Raman Activ -- 0.0000 0.0000 16.9648 Depolar (P) -- 0.2463 0.3123 0.3829 Depolar (U) -- 0.3953 0.4760 0.5538 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 3 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 10 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 11 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 14 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 15 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 16 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.1659 421.9371 496.9464 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3640 0.0000 Raman Activ -- 17.2345 0.0000 3.8874 Depolar (P) -- 0.7500 0.7500 0.5427 Depolar (U) -- 0.8571 0.8571 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 3 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 11 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 527.9421 574.7059 876.1786 Red. masses -- 1.5776 2.6358 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2930 0.0000 171.5356 Raman Activ -- 0.0000 36.1816 0.0000 Depolar (P) -- 0.7500 0.7495 0.7420 Depolar (U) -- 0.8571 0.8568 0.8519 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.11 3 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.33 0.00 -0.18 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 7 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 8 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 10 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.36 -0.03 -0.11 11 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.33 0.00 -0.18 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 15 1 0.00 0.03 0.24 0.06 0.01 0.02 0.36 0.03 -0.11 16 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 10 11 12 A A A Frequencies -- 876.6071 905.2754 909.6221 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0000 30.1270 0.0000 Raman Activ -- 9.7569 0.0000 0.7362 Depolar (P) -- 0.7226 0.3275 0.7500 Depolar (U) -- 0.8390 0.4935 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.25 3 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 4 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 7 1 -0.31 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.25 8 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 9 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 10 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.25 11 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 12 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 15 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.25 16 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.0852 1087.1328 1097.1582 Red. masses -- 1.2972 1.9481 1.2742 Frc consts -- 0.7938 1.3565 0.9037 IR Inten -- 3.5090 0.0000 38.4062 Raman Activ -- 0.0000 36.3238 0.0000 Depolar (P) -- 0.7500 0.1277 0.7500 Depolar (U) -- 0.8571 0.2266 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.11 0.14 -0.20 3 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 6 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 7 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.11 -0.14 -0.20 8 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.11 0.14 -0.20 11 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 14 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 15 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.11 -0.14 -0.20 16 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.3661 1135.2439 1137.1438 Red. masses -- 1.0525 1.7014 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0000 4.3467 2.7744 Raman Activ -- 3.5512 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.1707 Depolar (U) -- 0.8571 0.8571 0.2916 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 2 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 3 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 6 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 7 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 8 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 11 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 15 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 16 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.8684 1221.8356 1247.2838 Red. masses -- 1.2569 1.1708 1.2331 Frc consts -- 1.0048 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9704 12.5505 7.7199 Depolar (P) -- 0.6643 0.0863 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 2 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 3 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 6 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 7 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 8 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 10 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 11 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 14 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 15 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 16 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.0339 1367.9135 1391.4004 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1351 IR Inten -- 6.2124 2.9450 0.0000 Raman Activ -- 0.0000 0.0000 23.8420 Depolar (P) -- 0.7500 0.5350 0.2107 Depolar (U) -- 0.8571 0.6971 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 3 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 11 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9851 1414.2553 1575.2776 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3117 2.0476 IR Inten -- 0.0000 1.1724 4.9035 Raman Activ -- 26.1230 0.0004 0.0000 Depolar (P) -- 0.7500 0.7500 0.1448 Depolar (U) -- 0.8571 0.8571 0.2530 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 3 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 11 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9847 1677.7052 1679.4379 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3745 2.0325 IR Inten -- 0.0000 0.1989 11.4861 Raman Activ -- 18.3051 0.0000 0.0000 Depolar (P) -- 0.7500 0.1683 0.7500 Depolar (U) -- 0.8571 0.2880 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 2 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 3 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 6 6 0.00 0.00 -0.02 -0.01 0.07 0.03 0.01 0.06 0.03 7 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 8 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 9 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 10 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 11 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 14 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 15 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.7092 1731.9581 3299.1161 Red. masses -- 1.2185 2.5156 1.0605 Frc consts -- 2.0279 4.4460 6.8005 IR Inten -- 0.0000 0.0000 18.9786 Raman Activ -- 18.7660 3.3480 0.0251 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 2 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.11 0.33 0.17 3 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.05 0.01 -0.26 4 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 6 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 7 1 0.06 0.15 0.33 0.03 0.02 0.22 0.11 -0.31 0.16 8 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 9 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 10 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.11 0.31 0.16 11 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 14 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 0.03 0.01 15 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.11 -0.33 0.17 16 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.26 34 35 36 A A A Frequencies -- 3299.6198 3303.9068 3305.9888 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0096 0.0011 42.1607 Raman Activ -- 48.6280 148.5666 0.0032 Depolar (P) -- 0.7500 0.2705 0.4239 Depolar (U) -- 0.8571 0.4258 0.5954 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 2 1 0.11 0.31 0.16 -0.10 -0.30 -0.15 -0.11 -0.31 -0.16 3 1 -0.05 0.01 -0.31 0.04 -0.01 0.23 0.05 -0.02 0.33 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.14 0.00 0.36 0.00 0.00 0.00 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 -0.11 0.33 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 8 1 0.05 0.01 0.33 0.04 0.01 0.23 -0.06 -0.02 -0.33 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 1 -0.11 -0.33 -0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 11 1 0.05 -0.01 0.33 -0.04 0.01 -0.23 0.06 -0.02 0.33 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.11 -0.31 0.16 0.10 -0.30 0.15 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.31 -0.04 -0.01 -0.23 -0.05 -0.02 -0.33 37 38 39 A A A Frequencies -- 3316.7657 3319.3603 3372.4029 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6177 0.0000 6.2186 Raman Activ -- 0.0000 320.6408 0.0020 Depolar (P) -- 0.7500 0.1409 0.5890 Depolar (U) -- 0.8571 0.2470 0.7414 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 3 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.36 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 11 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.0235 3378.4035 3382.9168 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0001 0.0010 43.3165 Raman Activ -- 124.7319 93.3465 0.0019 Depolar (P) -- 0.6440 0.7500 0.7500 Depolar (U) -- 0.7834 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 2 1 0.09 0.28 0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 3 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 6 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.10 -0.28 0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 8 1 0.06 0.03 0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 1 -0.10 -0.29 -0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 11 1 -0.06 0.03 -0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.09 0.28 -0.14 -0.10 0.28 -0.13 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.35 -0.06 -0.03 -0.38 -0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.22287 447.43928 730.31637 X 0.99990 0.00000 0.01383 Y 0.00000 1.00000 0.00000 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22027 0.19358 0.11860 Rotational constants (GHZ): 4.58961 4.03349 2.47118 1 imaginary frequencies ignored. Zero-point vibrational energy 400696.3 (Joules/Mol) 95.76870 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 569.60 603.09 607.07 714.99 (Kelvin) 759.59 826.87 1260.62 1261.24 1302.49 1308.74 1466.23 1564.14 1578.56 1593.25 1633.36 1636.09 1675.98 1757.95 1794.56 1822.98 1968.12 2001.91 2031.53 2034.80 2266.47 2310.65 2413.84 2416.33 2418.16 2491.90 4746.69 4747.41 4753.58 4756.57 4772.08 4775.81 4852.13 4860.22 4860.76 4867.26 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.495211 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.818591D-57 -57.086933 -131.447521 Total V=0 0.129399D+14 13.111930 30.191335 Vib (Bot) 0.218264D-69 -69.661019 -160.400423 Vib (Bot) 1 0.947604D+00 -0.023373 -0.053819 Vib (Bot) 2 0.451567D+00 -0.345277 -0.795030 Vib (Bot) 3 0.419169D+00 -0.377611 -0.869482 Vib (Bot) 4 0.415534D+00 -0.381394 -0.878191 Vib (Bot) 5 0.331621D+00 -0.479358 -1.103762 Vib (Bot) 6 0.303509D+00 -0.517828 -1.192343 Vib (Bot) 7 0.266553D+00 -0.574217 -1.322184 Vib (V=0) 0.345020D+01 0.537844 1.238433 Vib (V=0) 1 0.157143D+01 0.196294 0.451983 Vib (V=0) 2 0.117373D+01 0.069569 0.160187 Vib (V=0) 3 0.115246D+01 0.061625 0.141898 Vib (V=0) 4 0.115013D+01 0.060747 0.139875 Vib (V=0) 5 0.109998D+01 0.041384 0.095290 Vib (V=0) 6 0.108491D+01 0.035393 0.081496 Vib (V=0) 7 0.106661D+01 0.028007 0.064488 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128318D+06 5.108288 11.762269 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051484 -0.000003062 0.000030767 2 1 -0.000011326 0.000001065 -0.000020716 3 1 -0.000026839 -0.000006723 0.000003220 4 6 -0.000000398 -0.000021030 -0.000019629 5 1 0.000001129 0.000000333 0.000005451 6 6 0.000044281 -0.000005269 0.000037893 7 1 0.000018676 0.000002168 -0.000017366 8 1 0.000021275 -0.000002749 0.000011121 9 6 0.000054070 0.000007082 -0.000019970 10 1 0.000011532 -0.000001590 0.000023027 11 1 0.000023771 0.000003656 -0.000003127 12 6 -0.000007806 0.000020871 0.000018156 13 1 0.000002973 -0.000000249 -0.000004718 14 6 -0.000037944 0.000001421 -0.000047054 15 1 -0.000017680 -0.000001621 0.000015245 16 1 -0.000024234 0.000005698 -0.000012301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054070 RMS 0.000020877 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070673 RMS 0.000020092 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04509 0.04662 Eigenvalues --- 0.04986 0.05228 0.06163 0.06298 0.06409 Eigenvalues --- 0.06665 0.06713 0.06837 0.07152 0.08318 Eigenvalues --- 0.08361 0.08699 0.10403 0.12716 0.13935 Eigenvalues --- 0.16255 0.17249 0.18075 0.36647 0.38830 Eigenvalues --- 0.38926 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47152 Eigenvalues --- 0.51464 0.54387 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R3 R6 1 -0.55169 0.55169 0.14749 0.14749 -0.14748 R12 D34 D16 D2 D38 1 -0.14748 0.11263 0.11263 0.11263 0.11263 Angle between quadratic step and forces= 65.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036826 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R2 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R3 2.62540 -0.00007 0.00000 -0.00006 -0.00006 2.62534 R4 3.81858 -0.00002 0.00000 -0.00052 -0.00052 3.81806 R5 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R6 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R7 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81864 -0.00001 0.00000 -0.00058 -0.00058 3.81806 R10 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R11 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R12 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R13 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R14 2.62540 -0.00007 0.00000 -0.00006 -0.00006 2.62534 R15 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R16 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 1.98643 0.00001 0.00000 0.00008 0.00008 1.98651 A2 2.07706 -0.00003 0.00000 0.00002 0.00002 2.07707 A3 1.75502 0.00001 0.00000 0.00026 0.00026 1.75528 A4 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A5 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A6 1.77757 0.00001 0.00000 0.00006 0.00006 1.77762 A7 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A8 2.10362 -0.00003 0.00000 -0.00048 -0.00048 2.10314 A9 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A10 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A11 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A12 1.77752 0.00001 0.00000 0.00010 0.00010 1.77762 A13 1.98646 0.00001 0.00000 0.00005 0.00005 1.98651 A14 1.75498 0.00002 0.00000 0.00031 0.00031 1.75528 A15 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A16 1.75497 0.00002 0.00000 0.00031 0.00031 1.75528 A17 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A18 1.77753 0.00001 0.00000 0.00010 0.00010 1.77762 A19 1.98646 0.00001 0.00000 0.00005 0.00005 1.98651 A20 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A21 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A22 2.06259 0.00002 0.00000 0.00023 0.00023 2.06283 A23 2.10362 -0.00003 0.00000 -0.00048 -0.00048 2.10314 A24 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A25 1.77757 0.00001 0.00000 0.00006 0.00006 1.77762 A26 1.75503 0.00001 0.00000 0.00026 0.00026 1.75528 A27 1.68315 -0.00001 0.00000 0.00001 0.00001 1.68316 A28 2.07705 -0.00003 0.00000 0.00002 0.00002 2.07707 A29 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A30 1.98643 0.00001 0.00000 0.00008 0.00008 1.98651 D1 0.31505 0.00001 0.00000 0.00051 0.00051 0.31556 D2 3.10223 0.00001 0.00000 0.00046 0.00046 3.10268 D3 2.87082 0.00000 0.00000 0.00021 0.00021 2.87103 D4 -0.62519 0.00000 0.00000 0.00016 0.00016 -0.62503 D5 -1.59240 0.00000 0.00000 0.00015 0.00015 -1.59224 D6 1.19478 -0.00001 0.00000 0.00010 0.00010 1.19487 D7 -3.10386 -0.00001 0.00000 -0.00068 -0.00068 -3.10453 D8 1.03443 0.00001 0.00000 -0.00082 -0.00082 1.03362 D9 -0.98569 -0.00001 0.00000 -0.00095 -0.00095 -0.98664 D10 1.15921 -0.00002 0.00000 -0.00082 -0.00082 1.15839 D11 -0.98569 -0.00001 0.00000 -0.00095 -0.00095 -0.98664 D12 -3.00581 -0.00002 0.00000 -0.00109 -0.00109 -3.00690 D13 -0.95896 -0.00003 0.00000 -0.00054 -0.00054 -0.95950 D14 -3.10386 -0.00001 0.00000 -0.00068 -0.00068 -3.10453 D15 1.15921 -0.00002 0.00000 -0.00082 -0.00082 1.15839 D16 -3.10221 -0.00001 0.00000 -0.00048 -0.00048 -3.10268 D17 0.62508 0.00000 0.00000 -0.00005 -0.00005 0.62503 D18 -1.19484 0.00001 0.00000 -0.00004 -0.00004 -1.19487 D19 -0.31503 -0.00001 0.00000 -0.00053 -0.00053 -0.31556 D20 -2.87093 0.00000 0.00000 -0.00011 -0.00011 -2.87103 D21 1.59234 0.00001 0.00000 -0.00010 -0.00010 1.59224 D22 3.10401 0.00001 0.00000 0.00052 0.00052 3.10453 D23 -1.15904 0.00002 0.00000 0.00065 0.00065 -1.15839 D24 0.95911 0.00003 0.00000 0.00039 0.00039 0.95950 D25 -1.03428 -0.00001 0.00000 0.00066 0.00066 -1.03362 D26 0.98586 0.00001 0.00000 0.00079 0.00079 0.98664 D27 3.10401 0.00001 0.00000 0.00052 0.00052 3.10453 D28 0.98586 0.00000 0.00000 0.00079 0.00079 0.98664 D29 3.00599 0.00002 0.00000 0.00091 0.00091 3.00690 D30 -1.15904 0.00002 0.00000 0.00065 0.00065 -1.15839 D31 1.59234 0.00001 0.00000 -0.00010 -0.00010 1.59224 D32 -1.19484 0.00001 0.00000 -0.00004 -0.00004 -1.19487 D33 -0.31503 -0.00001 0.00000 -0.00054 -0.00054 -0.31556 D34 -3.10221 -0.00001 0.00000 -0.00048 -0.00048 -3.10268 D35 -2.87092 0.00000 0.00000 -0.00011 -0.00011 -2.87103 D36 0.62508 0.00000 0.00000 -0.00005 -0.00005 0.62503 D37 1.19478 -0.00001 0.00000 0.00010 0.00010 1.19487 D38 3.10223 0.00001 0.00000 0.00046 0.00046 3.10268 D39 -0.62519 0.00000 0.00000 0.00016 0.00016 -0.62503 D40 -1.59240 0.00000 0.00000 0.00015 0.00015 -1.59224 D41 0.31505 0.00001 0.00000 0.00051 0.00051 0.31556 D42 2.87082 0.00000 0.00000 0.00021 0.00021 2.87103 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001491 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-1.469419D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.0207 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8142 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0065 -DE/DX = 0.0 ! ! A3 A(2,1,14) 100.5555 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8899 -DE/DX = 0.0 ! ! A5 A(3,1,14) 96.4378 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8471 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1793 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5286 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1779 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.0082 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.89 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8447 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.816 -DE/DX = 0.0 ! ! A14 A(7,6,9) 100.5527 -DE/DX = 0.0 ! ! A15 A(8,6,9) 96.4367 -DE/DX = 0.0 ! ! A16 A(6,9,10) 100.5526 -DE/DX = 0.0 ! ! A17 A(6,9,11) 96.4368 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8447 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.816 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0082 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.89 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1779 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5286 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1793 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8471 -DE/DX = 0.0 ! ! A26 A(1,14,15) 100.5557 -DE/DX = 0.0 ! ! A27 A(1,14,16) 96.4377 -DE/DX = 0.0 ! ! A28 A(12,14,15) 119.0065 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.8899 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8143 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 18.0511 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.7444 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 164.486 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -35.8208 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -91.2376 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 68.4557 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -177.8379 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 59.2686 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -56.4758 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 66.4178 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -56.4757 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -172.22 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -54.9443 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -177.8379 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 66.4178 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.7435 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 35.8145 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -68.459 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -18.0499 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -164.4919 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 91.2345 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 177.8466 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -66.4081 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 54.9531 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -59.2599 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 56.4854 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 177.8466 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 56.4854 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 172.2306 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -66.4081 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 91.2345 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -68.459 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -18.0498 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -177.7433 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -164.4918 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 35.8147 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 68.4556 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 177.7445 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -35.8206 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -91.2377 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 18.0512 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 164.4861 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RHF|3-21G|C6H10|VR813|18-Nov-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||opt _chair_ts_guess_(c)||0,1|C,1.364371561,0.133027887,-0.7726020424|H,2.3 234892792,-0.347680999,-0.8550185862|H,1.4160014455,1.2060242135,-0.76 72690962|C,0.2518950229,-0.4826556783,-1.332503482|H,0.3146529375,-1.5 312694288,-1.5647717093|C,-1.0089236493,0.0866054314,-1.2044495815|H,- 1.8586837652,-0.4294638868,-1.6159809916|H,-1.099685231,1.1568136521,- 1.2249253174|C,-1.364360091,-0.1331006236,0.7726123938|H,-2.3235185481 ,0.3475305175,0.8549952285|H,-1.4158759042,-1.2060962138,0.7672023103| C,-0.2519329998,0.4826548367,1.3324965524|H,-0.314784581,1.5312666421, 1.5647482265|C,1.0089353893,-0.0865321686,1.2044432637|H,1.8586423322, 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 18 16:00:13 2015.