Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3232. 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 06-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\g) boat b3lyp-631g.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt=(calcall,ts) b3lyp/6-31g(d) geom=connectivity --------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------ g) boat b3lyp-631g ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.17845 1.20625 1.07038 C -0.4141 0.00002 1.38971 C 0.17845 -1.20628 1.07 C 0.17845 -1.20628 -1.07 C -0.4141 0.00002 -1.38971 C 0.17845 1.20625 -1.07038 H -0.34044 2.12383 1.2756 H -1.4756 0. 1.56811 H -1.4756 0. -1.56811 H 1.24975 1.28085 -1.09628 H -0.34044 2.12383 -1.2756 H 1.24975 1.28085 1.09628 H -0.34021 -2.12391 1.27559 H 1.24977 -1.28073 1.09605 H 1.24977 -1.28073 -1.09605 H -0.34021 -2.12391 -1.27559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1408 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3813 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3663 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6479 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8737 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0168 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3819 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7028 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6687 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4752 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4736 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.381 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6471 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8602 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0368 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3895 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6949 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.381 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3895 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0368 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8602 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6471 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6949 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6687 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4736 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4752 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3663 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3819 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0168 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8737 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6479 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7028 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7823 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.9252 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9594 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.2518 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3859 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9066 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1458 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.35 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.35 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5043 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1458 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5043 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7897 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0017 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.3918 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.9181 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.2938 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9003 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1363 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3634 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3634 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5003 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1363 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5003 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7897 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.9181 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.3918 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9003 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0017 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.2938 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7823 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.3859 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9594 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.9252 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9066 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.2518 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.178446 1.206249 1.070375 2 6 0 -0.414104 0.000017 1.389707 3 6 0 0.178446 -1.206275 1.069999 4 6 0 0.178446 -1.206275 -1.069999 5 6 0 -0.414104 0.000017 -1.389707 6 6 0 0.178446 1.206249 -1.070375 7 1 0 -0.340439 2.123830 1.275598 8 1 0 -1.475605 0.000003 1.568113 9 1 0 -1.475605 0.000003 -1.568113 10 1 0 1.249752 1.280854 -1.096281 11 1 0 -0.340439 2.123830 -1.275598 12 1 0 1.249752 1.280854 1.096281 13 1 0 -0.340210 -2.123910 1.275592 14 1 0 1.249774 -1.280725 1.096049 15 1 0 1.249774 -1.280725 -1.096049 16 1 0 -0.340210 -2.123910 -1.275592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412524 1.381474 0.000000 4 C 3.225132 2.802929 2.139998 0.000000 5 C 2.803233 2.779414 2.802929 1.381474 0.000000 6 C 2.140750 2.803233 3.225132 2.412524 1.381334 7 H 1.073924 2.128151 3.376553 4.106174 3.408791 8 H 2.106812 1.076388 2.106919 3.339255 3.142528 9 H 3.339541 3.142528 3.339255 2.106919 1.076388 10 H 2.418193 3.254089 3.467892 2.708173 2.120156 11 H 2.571923 3.408791 4.106174 3.376553 2.128151 12 H 1.074213 2.120156 2.708173 3.467892 3.254089 13 H 3.376548 2.128274 1.073930 2.571548 3.408863 14 H 2.708033 2.120148 1.074228 2.417654 3.253886 15 H 3.467878 3.253886 2.417654 1.074228 2.120148 16 H 4.106401 3.408863 2.571548 1.073930 2.128274 6 7 8 9 10 6 C 0.000000 7 H 2.571923 0.000000 8 H 3.339541 2.425862 0.000000 9 H 2.106812 3.726383 3.136226 0.000000 10 H 1.074213 2.977436 4.020838 3.048077 0.000000 11 H 1.073924 2.551196 3.726383 2.425862 1.808721 12 H 2.418193 1.808721 3.048077 4.020838 2.192561 13 H 4.106401 4.247739 2.426045 3.726498 4.443667 14 H 3.467878 3.761916 3.048081 4.020661 3.371646 15 H 2.708033 4.443476 4.020661 3.048081 2.561579 16 H 3.376548 4.954984 3.726498 2.426045 3.761987 11 12 13 14 15 11 H 0.000000 12 H 2.977436 0.000000 13 H 4.954984 3.761987 0.000000 14 H 4.443476 2.561579 1.808659 0.000000 15 H 3.761916 3.371646 2.977195 2.192097 0.000000 16 H 4.247739 4.443667 2.551185 2.977195 1.808659 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178446 -1.206249 1.070375 2 6 0 0.414104 -0.000017 1.389707 3 6 0 -0.178446 1.206275 1.069999 4 6 0 -0.178446 1.206275 -1.069999 5 6 0 0.414104 -0.000017 -1.389707 6 6 0 -0.178446 -1.206249 -1.070375 7 1 0 0.340439 -2.123830 1.275598 8 1 0 1.475605 -0.000003 1.568113 9 1 0 1.475605 -0.000003 -1.568113 10 1 0 -1.249752 -1.280854 -1.096281 11 1 0 0.340439 -2.123830 -1.275598 12 1 0 -1.249752 -1.280854 1.096281 13 1 0 0.340210 2.123910 1.275592 14 1 0 -1.249774 1.280725 1.096049 15 1 0 -1.249774 1.280725 -1.096049 16 1 0 0.340210 2.123910 -1.275592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353325 3.7581389 2.3802036 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8305283369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.92D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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') (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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540456150 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. 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 symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.02D+02 7.58D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.36D+01 1.10D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 6.08D-01 1.26D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 2.98D-03 8.00D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 6.67D-06 3.14D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 8.96D-09 1.40D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 8.84D-12 4.17D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 8.71D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.31D-15 Solved reduced A of dimension 167 with 27 vectors. Isotropic polarizability for W= 0.000000 67.11 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') (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 -- -10.17904 -10.17903 -10.17901 -10.17901 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80358 -0.75961 -0.69095 -0.63892 Alpha occ. eigenvalues -- -0.56783 -0.52635 -0.48259 -0.45116 -0.43956 Alpha occ. eigenvalues -- -0.39946 -0.38161 -0.37385 -0.35301 -0.34420 Alpha occ. eigenvalues -- -0.33469 -0.23451 -0.20692 Alpha virt. eigenvalues -- 0.00103 0.02214 0.09749 0.11805 0.13195 Alpha virt. eigenvalues -- 0.14519 0.14689 0.17899 0.18957 0.19805 Alpha virt. eigenvalues -- 0.20300 0.23940 0.24203 0.26946 0.33069 Alpha virt. eigenvalues -- 0.36954 0.41458 0.48172 0.50558 0.54224 Alpha virt. eigenvalues -- 0.55701 0.55980 0.57928 0.61239 0.62061 Alpha virt. eigenvalues -- 0.64038 0.64997 0.67851 0.72217 0.74154 Alpha virt. eigenvalues -- 0.78762 0.80557 0.84670 0.86293 0.88316 Alpha virt. eigenvalues -- 0.88549 0.89236 0.90485 0.91760 0.93642 Alpha virt. eigenvalues -- 0.95250 0.96993 0.99368 1.02583 1.13141 Alpha virt. eigenvalues -- 1.15341 1.22138 1.24587 1.29323 1.42469 Alpha virt. eigenvalues -- 1.52136 1.55522 1.56360 1.63389 1.66340 Alpha virt. eigenvalues -- 1.73482 1.77649 1.82346 1.86833 1.91867 Alpha virt. eigenvalues -- 1.97190 2.03256 2.05918 2.07504 2.10035 Alpha virt. eigenvalues -- 2.10197 2.17877 2.19803 2.27056 2.27179 Alpha virt. eigenvalues -- 2.32423 2.33687 2.38879 2.52133 2.53156 Alpha virt. eigenvalues -- 2.59532 2.61002 2.77429 2.82980 2.87312 Alpha virt. eigenvalues -- 2.92589 4.14233 4.27747 4.31857 4.40364 Alpha virt. eigenvalues -- 4.43178 4.54714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096550 0.576055 -0.041910 -0.025166 -0.029039 0.108602 2 C 0.576055 4.717756 0.575781 -0.029068 -0.050037 -0.029039 3 C -0.041910 0.575781 5.096602 0.108952 -0.029068 -0.025166 4 C -0.025166 -0.029068 0.108952 5.096602 0.575781 -0.041910 5 C -0.029039 -0.050037 -0.029068 0.575781 4.717756 0.576055 6 C 0.108602 -0.029039 -0.025166 -0.041910 0.576055 5.096550 7 H 0.366578 -0.025945 0.005722 0.000257 0.000407 -0.008853 8 H -0.056195 0.380597 -0.056206 0.000436 -0.001399 0.000436 9 H 0.000436 -0.001399 0.000436 -0.056206 0.380597 -0.056195 10 H -0.014655 -0.001680 0.001408 -0.009744 -0.035268 0.372711 11 H -0.008853 0.000407 0.000257 0.005722 -0.025945 0.366578 12 H 0.372711 -0.035268 -0.009744 0.001408 -0.001680 -0.014655 13 H 0.005722 -0.025944 0.366576 -0.008886 0.000407 0.000257 14 H -0.009740 -0.035269 0.372700 -0.014694 -0.001679 0.001411 15 H 0.001411 -0.001679 -0.014694 0.372700 -0.035269 -0.009740 16 H 0.000257 0.000407 -0.008886 0.366576 -0.025944 0.005722 7 8 9 10 11 12 1 C 0.366578 -0.056195 0.000436 -0.014655 -0.008853 0.372711 2 C -0.025945 0.380597 -0.001399 -0.001680 0.000407 -0.035268 3 C 0.005722 -0.056206 0.000436 0.001408 0.000257 -0.009744 4 C 0.000257 0.000436 -0.056206 -0.009744 0.005722 0.001408 5 C 0.000407 -0.001399 0.380597 -0.035268 -0.025945 -0.001680 6 C -0.008853 0.000436 -0.056195 0.372711 0.366578 -0.014655 7 H 0.567321 -0.007522 0.000077 0.001112 -0.002165 -0.042044 8 H -0.007522 0.619640 -0.000457 -0.000072 0.000077 0.006183 9 H 0.000077 -0.000457 0.619640 0.006183 -0.007522 -0.000072 10 H 0.001112 -0.000072 0.006183 0.574819 -0.042044 -0.005131 11 H -0.002165 0.000077 -0.007522 -0.042044 0.567321 0.001112 12 H -0.042044 0.006183 -0.000072 -0.005131 0.001112 0.574819 13 H -0.000240 -0.007516 0.000077 -0.000011 -0.000002 -0.000053 14 H -0.000053 0.006182 -0.000072 -0.000226 -0.000011 0.005327 15 H -0.000011 -0.000072 0.006182 0.005327 -0.000053 -0.000226 16 H -0.000002 0.000077 -0.007516 -0.000053 -0.000240 -0.000011 13 14 15 16 1 C 0.005722 -0.009740 0.001411 0.000257 2 C -0.025944 -0.035269 -0.001679 0.000407 3 C 0.366576 0.372700 -0.014694 -0.008886 4 C -0.008886 -0.014694 0.372700 0.366576 5 C 0.000407 -0.001679 -0.035269 -0.025944 6 C 0.000257 0.001411 -0.009740 0.005722 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007516 0.006182 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006182 -0.007516 10 H -0.000011 -0.000226 0.005327 -0.000053 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000053 0.005327 -0.000226 -0.000011 13 H 0.567325 -0.042033 0.001115 -0.002168 14 H -0.042033 0.574854 -0.005142 0.001115 15 H 0.001115 -0.005142 0.574854 -0.042033 16 H -0.002168 0.001115 -0.042033 0.567325 Mulliken charges: 1 1 C -0.342763 2 C -0.015676 3 C -0.342761 4 C -0.342761 5 C -0.015676 6 C -0.342763 7 H 0.145363 8 H 0.115811 9 H 0.115811 10 H 0.147323 11 H 0.145363 12 H 0.147323 13 H 0.145373 14 H 0.147330 15 H 0.147330 16 H 0.145373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050078 2 C 0.100135 3 C -0.050058 4 C -0.050058 5 C 0.100135 6 C -0.050078 APT charges: 1 1 C 0.077192 2 C -0.133246 3 C 0.077344 4 C 0.077344 5 C -0.133246 6 C 0.077192 7 H -0.004791 8 H 0.007440 9 H 0.007440 10 H -0.009501 11 H -0.004791 12 H -0.009501 13 H -0.004872 14 H -0.009567 15 H -0.009567 16 H -0.004872 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.062901 2 C -0.125806 3 C 0.062906 4 C 0.062906 5 C -0.125806 6 C 0.062901 Electronic spatial extent (au): = 585.5559 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0562 Y= 0.0002 Z= 0.0000 Tot= 0.0562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4704 YY= -35.5380 ZZ= -42.6474 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4149 YY= 2.3473 ZZ= -4.7621 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1666 YYY= -0.0009 ZZZ= 0.0000 XYY= 1.5962 XXY= -0.0014 XXZ= 0.0000 XZZ= 2.1724 YZZ= 0.0032 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7948 YYYY= -311.9380 ZZZZ= -413.3941 XXXY= 0.0028 XXXZ= 0.0000 YYYX= 0.0015 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.7149 XXZZ= -75.5250 YYZZ= -115.8941 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0019 N-N= 2.288305283369D+02 E-N=-1.000081298068D+03 KE= 2.325255531616D+02 Symmetry A' KE= 1.161677997604D+02 Symmetry A" KE= 1.163577534011D+02 Exact polarizability: 53.912 0.004 78.157 0.000 0.000 69.265 Approx polarizability: 79.723 0.019 133.426 0.000 0.000 117.732 Calling FoFJK, ICntrl= 100127 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 -0.001241286 0.002129649 -0.002429385 2 6 0.002330554 -0.000001495 0.009639660 3 6 -0.001215276 -0.002131137 -0.002519378 4 6 -0.001215276 -0.002131137 0.002519378 5 6 0.002330554 -0.000001495 -0.009639660 6 6 -0.001241286 0.002129649 0.002429385 7 1 -0.003776777 0.008260185 0.002910857 8 1 -0.010213656 0.000000099 0.000966527 9 1 -0.010213656 0.000000099 -0.000966527 10 1 0.008953249 0.001033375 -0.000731888 11 1 -0.003776777 0.008260185 -0.002910857 12 1 0.008953249 0.001033375 0.000731888 13 1 -0.003783099 -0.008254268 0.002905407 14 1 0.008946291 -0.001036406 0.000755658 15 1 0.008946291 -0.001036406 -0.000755658 16 1 -0.003783099 -0.008254268 -0.002905407 ------------------------------------------------------------------- Cartesian Forces: Max 0.010213656 RMS 0.004887275 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012895084 RMS 0.004353246 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03697 0.00248 0.00748 0.00943 0.01300 Eigenvalues --- 0.01491 0.02540 0.02668 0.03228 0.03332 Eigenvalues --- 0.03972 0.04143 0.04421 0.05092 0.05418 Eigenvalues --- 0.05566 0.05581 0.05662 0.05897 0.06184 Eigenvalues --- 0.07164 0.07246 0.08423 0.11014 0.11050 Eigenvalues --- 0.12234 0.13666 0.18813 0.37750 0.38000 Eigenvalues --- 0.38208 0.38332 0.38589 0.38814 0.38874 Eigenvalues --- 0.38880 0.38886 0.39099 0.40955 0.46168 Eigenvalues --- 0.46448 0.55007 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D21 D41 1 0.56596 -0.56548 0.12138 -0.12138 0.12132 D6 D33 D18 D38 D5 1 -0.12132 0.11923 -0.11923 0.11919 -0.11919 RFO step: Lambda0=6.695641797D-08 Lambda=-4.90677497D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02862914 RMS(Int)= 0.00011813 Iteration 2 RMS(Cart)= 0.00010803 RMS(Int)= 0.00003651 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003651 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 0.01289 0.00000 0.02251 0.02251 2.63285 R2 4.04543 0.00651 0.00000 0.08886 0.08886 4.13429 R3 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 R4 2.02997 0.00902 0.00000 0.02290 0.02290 2.05287 R5 2.61061 0.01290 0.00000 0.02226 0.02226 2.63286 R6 2.03408 0.01023 0.00000 0.02638 0.02638 2.06046 R7 4.04401 0.00645 0.00000 0.09024 0.09024 4.13425 R8 2.02943 0.00944 0.00000 0.02368 0.02368 2.05311 R9 2.03000 0.00901 0.00000 0.02287 0.02287 2.05287 R10 2.61061 0.01290 0.00000 0.02226 0.02226 2.63286 R11 2.03000 0.00901 0.00000 0.02287 0.02287 2.05287 R12 2.02943 0.00944 0.00000 0.02368 0.02368 2.05311 R13 2.61034 0.01289 0.00000 0.02251 0.02251 2.63285 R14 2.03408 0.01023 0.00000 0.02638 0.02638 2.06046 R15 2.02997 0.00902 0.00000 0.02290 0.02290 2.05287 R16 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 A1 1.80408 0.00057 0.00000 0.00504 0.00497 1.80905 A2 2.08825 -0.00012 0.00000 -0.00013 -0.00024 2.08801 A3 2.07474 -0.00010 0.00000 -0.00028 -0.00028 2.07446 A4 1.76308 0.00094 0.00000 0.01531 0.01530 1.77838 A5 1.59491 -0.00048 0.00000 -0.00934 -0.00932 1.58560 A6 2.00194 -0.00033 0.00000 -0.00570 -0.00567 1.99627 A7 2.12352 0.00043 0.00000 0.00748 0.00744 2.13096 A8 2.05033 -0.00037 0.00000 -0.00531 -0.00531 2.04502 A9 2.05030 -0.00037 0.00000 -0.00528 -0.00528 2.04502 A10 1.80434 0.00058 0.00000 0.00479 0.00472 1.80906 A11 2.08824 -0.00013 0.00000 -0.00011 -0.00021 2.08803 A12 2.07450 -0.00010 0.00000 -0.00007 -0.00006 2.07444 A13 1.76343 0.00092 0.00000 0.01500 0.01499 1.77842 A14 1.59505 -0.00046 0.00000 -0.00951 -0.00949 1.58556 A15 2.00180 -0.00033 0.00000 -0.00558 -0.00554 1.99626 A16 1.80434 0.00058 0.00000 0.00479 0.00472 1.80906 A17 1.59505 -0.00046 0.00000 -0.00951 -0.00949 1.58556 A18 1.76343 0.00092 0.00000 0.01500 0.01499 1.77842 A19 2.07450 -0.00010 0.00000 -0.00007 -0.00006 2.07444 A20 2.08824 -0.00013 0.00000 -0.00011 -0.00021 2.08803 A21 2.00180 -0.00033 0.00000 -0.00558 -0.00554 1.99626 A22 2.12352 0.00043 0.00000 0.00748 0.00744 2.13096 A23 2.05030 -0.00037 0.00000 -0.00528 -0.00528 2.04502 A24 2.05033 -0.00037 0.00000 -0.00531 -0.00531 2.04502 A25 1.80408 0.00057 0.00000 0.00504 0.00497 1.80905 A26 1.59491 -0.00048 0.00000 -0.00934 -0.00932 1.58560 A27 1.76308 0.00094 0.00000 0.01531 0.01530 1.77838 A28 2.07474 -0.00010 0.00000 -0.00028 -0.00028 2.07446 A29 2.08825 -0.00012 0.00000 -0.00013 -0.00024 2.08801 A30 2.00194 -0.00033 0.00000 -0.00570 -0.00567 1.99627 D1 1.13067 -0.00144 0.00000 -0.01435 -0.01437 1.11630 D2 -1.63930 -0.00038 0.00000 -0.00371 -0.00371 -1.64302 D3 3.07107 0.00007 0.00000 0.00818 0.00816 3.07923 D4 0.30110 0.00112 0.00000 0.01882 0.01881 0.31991 D5 -0.60015 -0.00118 0.00000 -0.00616 -0.00616 -0.60631 D6 2.91307 -0.00012 0.00000 0.00448 0.00449 2.91756 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09694 0.00015 0.00000 0.00216 0.00218 -2.09476 D9 2.17032 0.00048 0.00000 0.00830 0.00838 2.17870 D10 -2.17032 -0.00048 0.00000 -0.00830 -0.00838 -2.17870 D11 2.01593 -0.00034 0.00000 -0.00614 -0.00620 2.00973 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09694 -0.00015 0.00000 -0.00216 -0.00218 2.09476 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01593 0.00034 0.00000 0.00614 0.00620 -2.00973 D16 -1.13079 0.00143 0.00000 0.01448 0.01449 -1.11630 D17 -3.07181 -0.00006 0.00000 -0.00751 -0.00749 -3.07930 D18 0.60025 0.00119 0.00000 0.00601 0.00601 0.60626 D19 1.63918 0.00037 0.00000 0.00383 0.00383 1.64301 D20 -0.30183 -0.00112 0.00000 -0.01816 -0.01815 -0.31998 D21 -2.91296 0.00013 0.00000 -0.00464 -0.00465 -2.91761 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09677 -0.00014 0.00000 -0.00202 -0.00205 2.09473 D24 -2.17055 -0.00048 0.00000 -0.00811 -0.00819 -2.17874 D25 2.17055 0.00048 0.00000 0.00811 0.00819 2.17874 D26 -2.01586 0.00034 0.00000 0.00609 0.00615 -2.00971 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09677 0.00014 0.00000 0.00202 0.00205 -2.09473 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01586 -0.00034 0.00000 -0.00609 -0.00615 2.00971 D31 1.13079 -0.00143 0.00000 -0.01448 -0.01449 1.11630 D32 -1.63918 -0.00037 0.00000 -0.00383 -0.00383 -1.64301 D33 -0.60025 -0.00119 0.00000 -0.00601 -0.00601 -0.60626 D34 2.91296 -0.00013 0.00000 0.00464 0.00465 2.91761 D35 3.07181 0.00006 0.00000 0.00751 0.00749 3.07930 D36 0.30183 0.00112 0.00000 0.01816 0.01815 0.31998 D37 -1.13067 0.00144 0.00000 0.01435 0.01437 -1.11630 D38 0.60015 0.00118 0.00000 0.00616 0.00616 0.60631 D39 -3.07107 -0.00007 0.00000 -0.00818 -0.00816 -3.07923 D40 1.63930 0.00038 0.00000 0.00371 0.00371 1.64302 D41 -2.91307 0.00012 0.00000 -0.00448 -0.00449 -2.91756 D42 -0.30110 -0.00112 0.00000 -0.01882 -0.01881 -0.31991 Item Value Threshold Converged? Maximum Force 0.012895 0.000450 NO RMS Force 0.004353 0.000300 NO Maximum Displacement 0.079822 0.001800 NO RMS Displacement 0.028635 0.001200 NO Predicted change in Energy=-2.523684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176858 1.219131 1.093887 2 6 0 -0.411971 -0.000007 1.422701 3 6 0 0.176922 -1.219118 1.093877 4 6 0 0.176922 -1.219118 -1.093877 5 6 0 -0.411971 -0.000007 -1.422701 6 6 0 0.176858 1.219131 -1.093887 7 1 0 -0.344875 2.145443 1.317800 8 1 0 -1.486420 -0.000034 1.608227 9 1 0 -1.486420 -0.000034 -1.608227 10 1 0 1.260095 1.299454 -1.109967 11 1 0 -0.344875 2.145443 -1.317800 12 1 0 1.260095 1.299454 1.109967 13 1 0 -0.344717 -2.145472 1.317832 14 1 0 1.260168 -1.299354 1.109915 15 1 0 1.260168 -1.299354 -1.109915 16 1 0 -0.344717 -2.145472 -1.317832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393246 0.000000 3 C 2.438249 1.393252 0.000000 4 C 3.275876 2.857654 2.187753 0.000000 5 C 2.857662 2.845402 2.857654 1.393252 0.000000 6 C 2.187774 2.857662 3.275876 2.438249 1.393246 7 H 1.086460 2.149060 3.412137 4.172376 3.481064 8 H 2.125418 1.090349 2.125424 3.399152 3.215737 9 H 3.399158 3.215737 3.399152 2.125424 1.090349 10 H 2.456995 3.301335 3.517584 2.741665 2.140609 11 H 2.635620 3.481064 4.172376 3.412137 2.149060 12 H 1.086331 2.140609 2.741665 3.517584 3.301335 13 H 3.412147 2.149079 1.086460 2.635636 3.481101 14 H 2.741639 2.140605 1.086332 2.456941 3.301287 15 H 3.517538 3.301287 2.456941 1.086332 2.140605 16 H 4.172407 3.481101 2.635636 1.086460 2.149079 6 7 8 9 10 6 C 0.000000 7 H 2.635620 0.000000 8 H 3.399158 2.447559 0.000000 9 H 2.125418 3.803660 3.216453 0.000000 10 H 1.086331 3.030788 4.076836 3.079006 0.000000 11 H 1.086460 2.635600 3.803660 2.447559 1.826149 12 H 2.456995 1.826149 3.079006 4.076836 2.219933 13 H 4.172407 4.290915 2.447594 3.803710 4.509672 14 H 3.517538 3.806048 3.079008 4.076797 3.417847 15 H 2.741639 4.509611 4.076797 3.079008 2.598808 16 H 3.412147 5.035723 3.803710 2.447594 3.806067 11 12 13 14 15 11 H 0.000000 12 H 3.030788 0.000000 13 H 5.035723 3.806067 0.000000 14 H 4.509611 2.598808 1.826144 0.000000 15 H 3.806048 3.417847 3.030764 2.219830 0.000000 16 H 4.290915 4.509672 2.635664 3.030764 1.826144 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177103 -1.219123 1.093887 2 6 0 0.411758 -0.000001 1.422701 3 6 0 -0.177103 1.219126 1.093877 4 6 0 -0.177103 1.219126 -1.093877 5 6 0 0.411758 -0.000001 -1.422701 6 6 0 -0.177103 -1.219123 -1.093887 7 1 0 0.344605 -2.145449 1.317800 8 1 0 1.486207 -0.000002 1.608227 9 1 0 1.486207 -0.000002 -1.608227 10 1 0 -1.260343 -1.299418 -1.109967 11 1 0 0.344605 -2.145449 -1.317800 12 1 0 -1.260343 -1.299418 1.109967 13 1 0 0.344561 2.145466 1.317832 14 1 0 -1.260347 1.299391 1.109915 15 1 0 -1.260347 1.299391 -1.109915 16 1 0 0.344561 2.145466 -1.317832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4484962 3.6073366 2.2982474 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6797188223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.09D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\g) boat b3lyp-631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 Ang= 0.00 deg. Initial guess 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") (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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543058813 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. 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 symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.09D+02 8.13D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.61D+01 1.19D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 6.70D-01 1.38D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.36D-03 8.39D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 7.53D-06 3.16D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.04D-08 1.56D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.10D-11 4.43D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.12D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 167 with 27 vectors. Isotropic polarizability for W= 0.000000 69.29 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. Calling FoFJK, ICntrl= 100127 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 -0.000250865 0.000028041 0.000309150 2 6 0.000433539 -0.000002894 0.000859503 3 6 -0.000247401 -0.000025653 0.000308347 4 6 -0.000247401 -0.000025653 -0.000308347 5 6 0.000433539 -0.000002894 -0.000859503 6 6 -0.000250865 0.000028041 -0.000309150 7 1 -0.000104661 0.000382336 0.000259007 8 1 -0.000527994 -0.000000225 -0.000047409 9 1 -0.000527994 -0.000000225 0.000047409 10 1 0.000402408 0.000058852 -0.000019130 11 1 -0.000104661 0.000382336 -0.000259007 12 1 0.000402408 0.000058852 0.000019130 13 1 -0.000106570 -0.000381246 0.000257623 14 1 0.000401544 -0.000059212 0.000021931 15 1 0.000401544 -0.000059212 -0.000021931 16 1 -0.000106570 -0.000381246 -0.000257623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859503 RMS 0.000309721 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000993879 RMS 0.000249836 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.03735 0.00233 0.00715 0.00833 0.01309 Eigenvalues --- 0.01479 0.02423 0.02509 0.03034 0.03157 Eigenvalues --- 0.03842 0.03965 0.04237 0.04902 0.05346 Eigenvalues --- 0.05370 0.05507 0.05558 0.05607 0.05935 Eigenvalues --- 0.06629 0.07045 0.07748 0.10669 0.10863 Eigenvalues --- 0.12073 0.13227 0.17947 0.34855 0.35101 Eigenvalues --- 0.35630 0.35763 0.35973 0.36179 0.36192 Eigenvalues --- 0.36243 0.36258 0.36484 0.37989 0.43406 Eigenvalues --- 0.43543 0.51527 Eigenvectors required to have negative eigenvalues: R7 R2 D41 D6 D21 1 0.57409 -0.57408 0.11850 -0.11850 -0.11849 D34 D38 D5 D18 D33 1 0.11849 0.11619 -0.11619 -0.11619 0.11619 RFO step: Lambda0=1.423469329D-11 Lambda=-6.71529355D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00627523 RMS(Int)= 0.00001120 Iteration 2 RMS(Cart)= 0.00001127 RMS(Int)= 0.00000570 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000570 ClnCor: largest displacement from symmetrization is 1.26D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63285 0.00053 0.00000 -0.00004 -0.00004 2.63282 R2 4.13429 0.00099 0.00000 0.03481 0.03481 4.16910 R3 2.05311 0.00043 0.00000 0.00098 0.00098 2.05410 R4 2.05287 0.00041 0.00000 0.00097 0.00097 2.05384 R5 2.63286 0.00052 0.00000 -0.00005 -0.00005 2.63282 R6 2.06046 0.00051 0.00000 0.00146 0.00146 2.06192 R7 4.13425 0.00099 0.00000 0.03485 0.03485 4.16910 R8 2.05311 0.00043 0.00000 0.00098 0.00098 2.05410 R9 2.05287 0.00041 0.00000 0.00097 0.00097 2.05384 R10 2.63286 0.00052 0.00000 -0.00005 -0.00005 2.63282 R11 2.05287 0.00041 0.00000 0.00097 0.00097 2.05384 R12 2.05311 0.00043 0.00000 0.00098 0.00098 2.05410 R13 2.63285 0.00053 0.00000 -0.00004 -0.00004 2.63282 R14 2.06046 0.00051 0.00000 0.00146 0.00146 2.06192 R15 2.05287 0.00041 0.00000 0.00097 0.00097 2.05384 R16 2.05311 0.00043 0.00000 0.00098 0.00098 2.05410 A1 1.80905 0.00009 0.00000 -0.00266 -0.00266 1.80639 A2 2.08801 -0.00003 0.00000 0.00156 0.00156 2.08957 A3 2.07446 -0.00001 0.00000 0.00142 0.00140 2.07585 A4 1.77838 0.00014 0.00000 0.00102 0.00102 1.77940 A5 1.58560 -0.00010 0.00000 -0.00580 -0.00580 1.57980 A6 1.99627 -0.00003 0.00000 0.00081 0.00081 1.99708 A7 2.13096 0.00001 0.00000 0.00301 0.00301 2.13397 A8 2.04502 -0.00002 0.00000 -0.00044 -0.00045 2.04457 A9 2.04502 -0.00002 0.00000 -0.00044 -0.00045 2.04457 A10 1.80906 0.00009 0.00000 -0.00267 -0.00266 1.80639 A11 2.08803 -0.00003 0.00000 0.00154 0.00154 2.08957 A12 2.07444 -0.00001 0.00000 0.00143 0.00141 2.07585 A13 1.77842 0.00014 0.00000 0.00098 0.00098 1.77940 A14 1.58556 -0.00010 0.00000 -0.00576 -0.00576 1.57980 A15 1.99626 -0.00003 0.00000 0.00082 0.00082 1.99708 A16 1.80906 0.00009 0.00000 -0.00267 -0.00266 1.80639 A17 1.58556 -0.00010 0.00000 -0.00576 -0.00576 1.57980 A18 1.77842 0.00014 0.00000 0.00098 0.00098 1.77940 A19 2.07444 -0.00001 0.00000 0.00143 0.00141 2.07585 A20 2.08803 -0.00003 0.00000 0.00154 0.00154 2.08957 A21 1.99626 -0.00003 0.00000 0.00082 0.00082 1.99708 A22 2.13096 0.00001 0.00000 0.00301 0.00301 2.13397 A23 2.04502 -0.00002 0.00000 -0.00044 -0.00045 2.04457 A24 2.04502 -0.00002 0.00000 -0.00044 -0.00045 2.04457 A25 1.80905 0.00009 0.00000 -0.00266 -0.00266 1.80639 A26 1.58560 -0.00010 0.00000 -0.00580 -0.00580 1.57980 A27 1.77838 0.00014 0.00000 0.00102 0.00102 1.77940 A28 2.07446 -0.00001 0.00000 0.00142 0.00140 2.07585 A29 2.08801 -0.00003 0.00000 0.00156 0.00156 2.08957 A30 1.99627 -0.00003 0.00000 0.00081 0.00081 1.99708 D1 1.11630 -0.00019 0.00000 0.00394 0.00394 1.12024 D2 -1.64302 -0.00005 0.00000 -0.00221 -0.00221 -1.64523 D3 3.07923 0.00003 0.00000 0.00409 0.00409 3.08332 D4 0.31991 0.00016 0.00000 -0.00206 -0.00207 0.31785 D5 -0.60631 -0.00012 0.00000 0.01195 0.01195 -0.59435 D6 2.91756 0.00001 0.00000 0.00580 0.00580 2.92336 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09476 0.00003 0.00000 0.00062 0.00061 -2.09415 D9 2.17870 0.00007 0.00000 0.00106 0.00105 2.17975 D10 -2.17870 -0.00007 0.00000 -0.00106 -0.00105 -2.17975 D11 2.00973 -0.00004 0.00000 -0.00044 -0.00044 2.00929 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09476 -0.00003 0.00000 -0.00062 -0.00061 2.09415 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00973 0.00004 0.00000 0.00044 0.00044 -2.00929 D16 -1.11630 0.00019 0.00000 -0.00394 -0.00394 -1.12024 D17 -3.07930 -0.00003 0.00000 -0.00402 -0.00402 -3.08332 D18 0.60626 0.00012 0.00000 -0.01190 -0.01190 0.59435 D19 1.64301 0.00005 0.00000 0.00221 0.00221 1.64523 D20 -0.31998 -0.00016 0.00000 0.00213 0.00213 -0.31785 D21 -2.91761 -0.00001 0.00000 -0.00575 -0.00575 -2.92336 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09473 -0.00003 0.00000 -0.00059 -0.00058 2.09415 D24 -2.17874 -0.00006 0.00000 -0.00101 -0.00101 -2.17975 D25 2.17874 0.00006 0.00000 0.00101 0.00101 2.17975 D26 -2.00971 0.00004 0.00000 0.00042 0.00043 -2.00929 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09473 0.00003 0.00000 0.00059 0.00058 -2.09415 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00971 -0.00004 0.00000 -0.00042 -0.00043 2.00929 D31 1.11630 -0.00019 0.00000 0.00394 0.00394 1.12024 D32 -1.64301 -0.00005 0.00000 -0.00221 -0.00221 -1.64523 D33 -0.60626 -0.00012 0.00000 0.01190 0.01190 -0.59435 D34 2.91761 0.00001 0.00000 0.00575 0.00575 2.92336 D35 3.07930 0.00003 0.00000 0.00402 0.00402 3.08332 D36 0.31998 0.00016 0.00000 -0.00213 -0.00213 0.31785 D37 -1.11630 0.00019 0.00000 -0.00394 -0.00394 -1.12024 D38 0.60631 0.00012 0.00000 -0.01195 -0.01195 0.59435 D39 -3.07923 -0.00003 0.00000 -0.00409 -0.00409 -3.08332 D40 1.64302 0.00005 0.00000 0.00221 0.00221 1.64523 D41 -2.91756 -0.00001 0.00000 -0.00580 -0.00580 -2.92336 D42 -0.31991 -0.00016 0.00000 0.00206 0.00207 -0.31785 Item Value Threshold Converged? Maximum Force 0.000994 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.019651 0.001800 NO RMS Displacement 0.006278 0.001200 NO Predicted change in Energy=-3.369496D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176638 1.220128 1.103097 2 6 0 -0.412077 -0.000009 1.428308 3 6 0 0.176718 -1.220108 1.103097 4 6 0 0.176718 -1.220108 -1.103097 5 6 0 -0.412077 -0.000009 -1.428308 6 6 0 0.176638 1.220128 -1.103097 7 1 0 -0.344622 2.147027 1.328199 8 1 0 -1.487159 -0.000045 1.614719 9 1 0 -1.487159 -0.000045 -1.614719 10 1 0 1.260479 1.300260 -1.112883 11 1 0 -0.344622 2.147027 -1.328199 12 1 0 1.260479 1.300260 1.112883 13 1 0 -0.344481 -2.147042 1.328200 14 1 0 1.260564 -1.300169 1.112882 15 1 0 1.260564 -1.300169 -1.112882 16 1 0 -0.344481 -2.147042 -1.328200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393228 0.000000 3 C 2.440236 1.393228 0.000000 4 C 3.289687 2.871120 2.206193 0.000000 5 C 2.871121 2.856617 2.871120 1.393228 0.000000 6 C 2.206194 2.871121 3.289687 2.440236 1.393228 7 H 1.086980 2.150427 3.414684 4.185761 3.494660 8 H 2.125747 1.091123 2.125747 3.412267 3.227355 9 H 3.412267 3.227355 3.412267 2.125747 1.091123 10 H 2.468137 3.308444 3.526664 2.743518 2.141878 11 H 2.653687 3.494660 4.185761 3.414684 2.150427 12 H 1.086843 2.141878 2.743518 3.526664 3.308444 13 H 3.414684 2.150427 1.086980 2.653687 3.494661 14 H 2.743517 2.141878 1.086843 2.468135 3.308443 15 H 3.526663 3.308443 2.468135 1.086843 2.141878 16 H 4.185761 3.494661 2.653687 1.086980 2.150427 6 7 8 9 10 6 C 0.000000 7 H 2.653687 0.000000 8 H 3.412267 2.448959 0.000000 9 H 2.125747 3.817863 3.229439 0.000000 10 H 1.086843 3.041751 4.084130 3.080933 0.000000 11 H 1.086980 2.656398 3.817863 2.448959 1.827492 12 H 2.468137 1.827492 3.080933 4.084130 2.225765 13 H 4.185761 4.294069 2.448959 3.817863 4.518702 14 H 3.526663 3.808694 3.080933 4.084130 3.422902 15 H 2.743517 4.518702 4.084130 3.080933 2.600429 16 H 3.414684 5.049305 3.817863 2.448959 3.808694 11 12 13 14 15 11 H 0.000000 12 H 3.041751 0.000000 13 H 5.049305 3.808694 0.000000 14 H 4.518702 2.600429 1.827492 0.000000 15 H 3.808694 3.422902 3.041750 2.225763 0.000000 16 H 4.294069 4.518702 2.656399 3.041750 1.827492 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177006 -1.220118 1.103097 2 6 0 0.411749 0.000000 1.428308 3 6 0 -0.177006 1.220118 1.103097 4 6 0 -0.177006 1.220118 -1.103097 5 6 0 0.411749 0.000000 -1.428308 6 6 0 -0.177006 -1.220118 -1.103097 7 1 0 0.344224 -2.147034 1.328199 8 1 0 1.486831 0.000000 1.614719 9 1 0 1.486831 0.000000 -1.614719 10 1 0 -1.260850 -1.300215 -1.112883 11 1 0 0.344224 -2.147034 -1.328199 12 1 0 -1.260850 -1.300215 1.112883 13 1 0 0.344224 2.147034 1.328200 14 1 0 -1.260850 1.300215 1.112882 15 1 0 -1.260850 1.300215 -1.112882 16 1 0 0.344224 2.147034 -1.328200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423136 3.5680955 2.2807518 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1586089072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\g) boat b3lyp-631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Initial guess 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") (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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093043 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. 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 symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D+02 8.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.68D+01 1.21D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 6.86D-01 1.41D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.44D-03 8.57D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 7.55D-06 3.18D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.04D-08 1.58D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D-11 4.52D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.14D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 167 with 27 vectors. Isotropic polarizability for W= 0.000000 69.66 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. Calling FoFJK, ICntrl= 100127 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 0.000003069 0.000006830 0.000009800 2 6 -0.000008498 -0.000000004 0.000028816 3 6 0.000003096 -0.000006834 0.000009774 4 6 0.000003096 -0.000006834 -0.000009774 5 6 -0.000008498 -0.000000004 -0.000028816 6 6 0.000003069 0.000006830 -0.000009800 7 1 0.000000191 -0.000000335 0.000005598 8 1 -0.000001455 0.000000001 -0.000000433 9 1 -0.000001455 0.000000001 0.000000433 10 1 0.000001714 0.000000173 -0.000002572 11 1 0.000000191 -0.000000335 -0.000005598 12 1 0.000001714 0.000000173 0.000002572 13 1 0.000000174 0.000000333 0.000005572 14 1 0.000001708 -0.000000163 0.000002633 15 1 0.000001708 -0.000000163 -0.000002633 16 1 0.000000174 0.000000333 -0.000005572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028816 RMS 0.000007334 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032166 RMS 0.000006163 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.03657 0.00233 0.00719 0.00820 0.01311 Eigenvalues --- 0.01481 0.02386 0.02475 0.02990 0.03105 Eigenvalues --- 0.03793 0.03890 0.04164 0.04845 0.05285 Eigenvalues --- 0.05329 0.05486 0.05492 0.05598 0.05864 Eigenvalues --- 0.06508 0.06973 0.07571 0.10577 0.10823 Eigenvalues --- 0.12096 0.13135 0.17795 0.34708 0.34951 Eigenvalues --- 0.35541 0.35677 0.35876 0.36080 0.36101 Eigenvalues --- 0.36144 0.36167 0.36387 0.37923 0.43337 Eigenvalues --- 0.43573 0.51524 Eigenvectors required to have negative eigenvalues: R7 R2 D41 D6 D21 1 0.57594 -0.57594 0.11798 -0.11798 -0.11798 D34 D18 D33 D38 D5 1 0.11798 -0.11571 0.11571 0.11571 -0.11571 RFO step: Lambda0=1.210836986D-14 Lambda=-6.02432856D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020851 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.66D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00001 0.00000 0.00000 0.00000 2.63281 R2 4.16910 0.00003 0.00000 0.00112 0.00112 4.17022 R3 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R5 2.63282 0.00001 0.00000 0.00000 0.00000 2.63281 R6 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R7 4.16910 0.00003 0.00000 0.00112 0.00112 4.17022 R8 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R10 2.63282 0.00001 0.00000 0.00000 0.00000 2.63281 R11 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R12 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R13 2.63282 0.00001 0.00000 0.00000 0.00000 2.63281 R14 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R15 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R16 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 A1 1.80639 0.00000 0.00000 -0.00008 -0.00008 1.80632 A2 2.08957 0.00000 0.00000 0.00002 0.00002 2.08959 A3 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A4 1.77940 0.00000 0.00000 0.00003 0.00003 1.77942 A5 1.57980 0.00000 0.00000 -0.00017 -0.00017 1.57964 A6 1.99708 0.00000 0.00000 0.00005 0.00005 1.99713 A7 2.13397 -0.00001 0.00000 0.00004 0.00004 2.13401 A8 2.04457 0.00000 0.00000 0.00002 0.00002 2.04459 A9 2.04457 0.00000 0.00000 0.00002 0.00002 2.04459 A10 1.80639 0.00000 0.00000 -0.00008 -0.00008 1.80632 A11 2.08957 0.00000 0.00000 0.00002 0.00002 2.08959 A12 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A13 1.77940 0.00000 0.00000 0.00003 0.00003 1.77942 A14 1.57980 0.00000 0.00000 -0.00016 -0.00016 1.57964 A15 1.99708 0.00000 0.00000 0.00005 0.00005 1.99713 A16 1.80639 0.00000 0.00000 -0.00008 -0.00008 1.80632 A17 1.57980 0.00000 0.00000 -0.00016 -0.00016 1.57964 A18 1.77940 0.00000 0.00000 0.00003 0.00003 1.77942 A19 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A20 2.08957 0.00000 0.00000 0.00002 0.00002 2.08959 A21 1.99708 0.00000 0.00000 0.00005 0.00005 1.99713 A22 2.13397 -0.00001 0.00000 0.00004 0.00004 2.13401 A23 2.04457 0.00000 0.00000 0.00002 0.00002 2.04459 A24 2.04457 0.00000 0.00000 0.00002 0.00002 2.04459 A25 1.80639 0.00000 0.00000 -0.00008 -0.00008 1.80632 A26 1.57980 0.00000 0.00000 -0.00017 -0.00017 1.57964 A27 1.77940 0.00000 0.00000 0.00003 0.00003 1.77942 A28 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A29 2.08957 0.00000 0.00000 0.00002 0.00002 2.08959 A30 1.99708 0.00000 0.00000 0.00005 0.00005 1.99713 D1 1.12024 0.00000 0.00000 0.00014 0.00014 1.12038 D2 -1.64523 0.00000 0.00000 -0.00012 -0.00012 -1.64535 D3 3.08332 0.00000 0.00000 0.00013 0.00013 3.08345 D4 0.31785 0.00000 0.00000 -0.00013 -0.00013 0.31772 D5 -0.59435 0.00000 0.00000 0.00037 0.00037 -0.59399 D6 2.92336 0.00000 0.00000 0.00011 0.00011 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09415 0.00000 0.00000 0.00002 0.00002 -2.09413 D9 2.17975 0.00000 0.00000 0.00001 0.00001 2.17976 D10 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09415 0.00000 0.00000 -0.00002 -0.00002 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 -1.12024 0.00000 0.00000 -0.00014 -0.00014 -1.12038 D17 -3.08332 0.00000 0.00000 -0.00013 -0.00013 -3.08345 D18 0.59435 0.00000 0.00000 -0.00036 -0.00036 0.59399 D19 1.64523 0.00000 0.00000 0.00012 0.00012 1.64535 D20 -0.31785 0.00000 0.00000 0.00013 0.00013 -0.31772 D21 -2.92336 0.00000 0.00000 -0.00011 -0.00011 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09415 0.00000 0.00000 -0.00002 -0.00002 2.09413 D24 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D25 2.17975 0.00000 0.00000 0.00001 0.00001 2.17976 D26 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09415 0.00000 0.00000 0.00002 0.00002 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D31 1.12024 0.00000 0.00000 0.00014 0.00014 1.12038 D32 -1.64523 0.00000 0.00000 -0.00012 -0.00012 -1.64535 D33 -0.59435 0.00000 0.00000 0.00036 0.00036 -0.59399 D34 2.92336 0.00000 0.00000 0.00011 0.00011 2.92347 D35 3.08332 0.00000 0.00000 0.00013 0.00013 3.08345 D36 0.31785 0.00000 0.00000 -0.00013 -0.00013 0.31772 D37 -1.12024 0.00000 0.00000 -0.00014 -0.00014 -1.12038 D38 0.59435 0.00000 0.00000 -0.00037 -0.00037 0.59399 D39 -3.08332 0.00000 0.00000 -0.00013 -0.00013 -3.08345 D40 1.64523 0.00000 0.00000 0.00012 0.00012 1.64535 D41 -2.92336 0.00000 0.00000 -0.00011 -0.00011 -2.92347 D42 -0.31785 0.00000 0.00000 0.00013 0.00013 -0.31772 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000618 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-3.012164D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2062 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2062 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4987 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7234 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9375 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9518 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5159 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4242 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2675 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1454 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1454 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4987 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7234 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9375 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9519 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5159 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4242 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4987 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5159 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9519 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9375 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7234 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4242 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2675 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1454 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1454 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4987 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5159 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9518 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9375 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7234 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4242 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1851 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2646 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.661 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2112 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0539 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.4964 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9857 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8906 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8906 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1237 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9857 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1237 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1851 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.661 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0539 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2646 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2113 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.4964 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9857 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8906 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8906 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1237 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9857 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1237 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1851 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2646 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0539 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.4964 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.661 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2113 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1851 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0539 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.661 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2646 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.4964 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2112 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176638 1.220128 1.103097 2 6 0 -0.412077 -0.000009 1.428308 3 6 0 0.176718 -1.220108 1.103097 4 6 0 0.176718 -1.220108 -1.103097 5 6 0 -0.412077 -0.000009 -1.428308 6 6 0 0.176638 1.220128 -1.103097 7 1 0 -0.344622 2.147027 1.328199 8 1 0 -1.487159 -0.000045 1.614719 9 1 0 -1.487159 -0.000045 -1.614719 10 1 0 1.260479 1.300260 -1.112883 11 1 0 -0.344622 2.147027 -1.328199 12 1 0 1.260479 1.300260 1.112883 13 1 0 -0.344481 -2.147042 1.328200 14 1 0 1.260564 -1.300169 1.112882 15 1 0 1.260564 -1.300169 -1.112882 16 1 0 -0.344481 -2.147042 -1.328200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393228 0.000000 3 C 2.440236 1.393228 0.000000 4 C 3.289687 2.871120 2.206193 0.000000 5 C 2.871121 2.856617 2.871120 1.393228 0.000000 6 C 2.206194 2.871121 3.289687 2.440236 1.393228 7 H 1.086980 2.150427 3.414684 4.185761 3.494660 8 H 2.125747 1.091123 2.125747 3.412267 3.227355 9 H 3.412267 3.227355 3.412267 2.125747 1.091123 10 H 2.468137 3.308444 3.526664 2.743518 2.141878 11 H 2.653687 3.494660 4.185761 3.414684 2.150427 12 H 1.086843 2.141878 2.743518 3.526664 3.308444 13 H 3.414684 2.150427 1.086980 2.653687 3.494661 14 H 2.743517 2.141878 1.086843 2.468135 3.308443 15 H 3.526663 3.308443 2.468135 1.086843 2.141878 16 H 4.185761 3.494661 2.653687 1.086980 2.150427 6 7 8 9 10 6 C 0.000000 7 H 2.653687 0.000000 8 H 3.412267 2.448959 0.000000 9 H 2.125747 3.817863 3.229439 0.000000 10 H 1.086843 3.041751 4.084130 3.080933 0.000000 11 H 1.086980 2.656398 3.817863 2.448959 1.827492 12 H 2.468137 1.827492 3.080933 4.084130 2.225765 13 H 4.185761 4.294069 2.448959 3.817863 4.518702 14 H 3.526663 3.808694 3.080933 4.084130 3.422902 15 H 2.743517 4.518702 4.084130 3.080933 2.600429 16 H 3.414684 5.049305 3.817863 2.448959 3.808694 11 12 13 14 15 11 H 0.000000 12 H 3.041751 0.000000 13 H 5.049305 3.808694 0.000000 14 H 4.518702 2.600429 1.827492 0.000000 15 H 3.808694 3.422902 3.041750 2.225763 0.000000 16 H 4.294069 4.518702 2.656399 3.041750 1.827492 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177006 -1.220118 1.103097 2 6 0 0.411749 0.000000 1.428308 3 6 0 -0.177006 1.220118 1.103097 4 6 0 -0.177006 1.220118 -1.103097 5 6 0 0.411749 0.000000 -1.428308 6 6 0 -0.177006 -1.220118 -1.103097 7 1 0 0.344224 -2.147034 1.328199 8 1 0 1.486831 0.000000 1.614719 9 1 0 1.486831 0.000000 -1.614719 10 1 0 -1.260850 -1.300215 -1.112883 11 1 0 0.344224 -2.147034 -1.328199 12 1 0 -1.260850 -1.300215 1.112883 13 1 0 0.344224 2.147034 1.328200 14 1 0 -1.260850 1.300215 1.112882 15 1 0 -1.260850 1.300215 -1.112882 16 1 0 0.344224 2.147034 -1.328200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423136 3.5680955 2.2807518 ********************************************************************** 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') (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 -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17263 Alpha occ. eigenvalues -- -10.17261 -0.79551 -0.75757 -0.68441 -0.63887 Alpha occ. eigenvalues -- -0.56261 -0.52545 -0.47616 -0.44913 -0.43520 Alpha occ. eigenvalues -- -0.39883 -0.37908 -0.36758 -0.35433 -0.34038 Alpha occ. eigenvalues -- -0.33397 -0.22870 -0.21272 Alpha virt. eigenvalues -- 0.00174 0.00849 0.09661 0.11580 0.12928 Alpha virt. eigenvalues -- 0.13499 0.14033 0.17727 0.18741 0.19108 Alpha virt. eigenvalues -- 0.19580 0.23227 0.23469 0.26874 0.32842 Alpha virt. eigenvalues -- 0.36270 0.40853 0.48513 0.49958 0.54636 Alpha virt. eigenvalues -- 0.55117 0.55850 0.58262 0.60939 0.62012 Alpha virt. eigenvalues -- 0.64531 0.64803 0.67156 0.70492 0.72817 Alpha virt. eigenvalues -- 0.78200 0.79568 0.83968 0.85408 0.87105 Alpha virt. eigenvalues -- 0.87697 0.88168 0.89971 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95475 0.98042 1.01380 1.09323 Alpha virt. eigenvalues -- 1.13664 1.21501 1.21881 1.27792 1.42533 Alpha virt. eigenvalues -- 1.52995 1.53124 1.53262 1.60713 1.64521 Alpha virt. eigenvalues -- 1.73582 1.78186 1.81260 1.86668 1.89399 Alpha virt. eigenvalues -- 1.96339 2.01951 2.05470 2.05787 2.06432 Alpha virt. eigenvalues -- 2.07106 2.13719 2.17967 2.25905 2.25980 Alpha virt. eigenvalues -- 2.30137 2.31340 2.35463 2.50911 2.51904 Alpha virt. eigenvalues -- 2.56676 2.58146 2.76024 2.81151 2.85090 Alpha virt. eigenvalues -- 2.89334 4.11770 4.27095 4.29071 4.38723 Alpha virt. eigenvalues -- 4.42739 4.53562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092655 0.566553 -0.042817 -0.021205 -0.023344 0.107731 2 C 0.566553 4.723873 0.566553 -0.023344 -0.041614 -0.023344 3 C -0.042817 0.566553 5.092655 0.107731 -0.023344 -0.021205 4 C -0.021205 -0.023344 0.107731 5.092655 0.566553 -0.042817 5 C -0.023344 -0.041614 -0.023344 0.566553 4.723873 0.566553 6 C 0.107731 -0.023344 -0.021205 -0.042817 0.566553 5.092655 7 H 0.364837 -0.025869 0.005212 0.000207 0.000375 -0.007193 8 H -0.054240 0.377119 -0.054240 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054240 0.377119 -0.054240 10 H -0.013124 -0.001342 0.001183 -0.008935 -0.035403 0.370469 11 H -0.007193 0.000375 0.000207 0.005212 -0.025869 0.364837 12 H 0.370469 -0.035403 -0.008935 0.001183 -0.001342 -0.013124 13 H 0.005212 -0.025869 0.364837 -0.007193 0.000375 0.000207 14 H -0.008935 -0.035403 0.370469 -0.013124 -0.001342 0.001183 15 H 0.001183 -0.001342 -0.013124 0.370469 -0.035403 -0.008935 16 H 0.000207 0.000375 -0.007193 0.364837 -0.025869 0.005212 7 8 9 10 11 12 1 C 0.364837 -0.054240 0.000339 -0.013124 -0.007193 0.370469 2 C -0.025869 0.377119 -0.001130 -0.001342 0.000375 -0.035403 3 C 0.005212 -0.054240 0.000339 0.001183 0.000207 -0.008935 4 C 0.000207 0.000339 -0.054240 -0.008935 0.005212 0.001183 5 C 0.000375 -0.001130 0.377119 -0.035403 -0.025869 -0.001342 6 C -0.007193 0.000339 -0.054240 0.370469 0.364837 -0.013124 7 H 0.567534 -0.007040 0.000054 0.000863 -0.001475 -0.041536 8 H -0.007040 0.617647 -0.000315 -0.000052 0.000054 0.005751 9 H 0.000054 -0.000315 0.617647 0.005751 -0.007040 -0.000052 10 H 0.000863 -0.000052 0.005751 0.575635 -0.041536 -0.003867 11 H -0.001475 0.000054 -0.007040 -0.041536 0.567534 0.000863 12 H -0.041536 0.005751 -0.000052 -0.003867 0.000863 0.575635 13 H -0.000208 -0.007040 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000052 -0.000174 -0.000008 0.005000 15 H -0.000008 -0.000052 0.005751 0.005000 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007040 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008935 0.001183 0.000207 2 C -0.025869 -0.035403 -0.001342 0.000375 3 C 0.364837 0.370469 -0.013124 -0.007193 4 C -0.007193 -0.013124 0.370469 0.364837 5 C 0.000375 -0.001342 -0.035403 -0.025869 6 C 0.000207 0.001183 -0.008935 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007040 0.005751 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005751 -0.007040 10 H -0.000008 -0.000174 0.005000 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005000 -0.000174 -0.000008 13 H 0.567534 -0.041536 0.000863 -0.001475 14 H -0.041536 0.575635 -0.003867 0.000863 15 H 0.000863 -0.003867 0.575635 -0.041536 16 H -0.001475 0.000863 -0.041536 0.567534 Mulliken charges: 1 1 C -0.338328 2 C -0.020188 3 C -0.338328 4 C -0.338328 5 C -0.020188 6 C -0.338328 7 H 0.144303 8 H 0.117052 9 H 0.117052 10 H 0.145593 11 H 0.144303 12 H 0.145593 13 H 0.144303 14 H 0.145593 15 H 0.145593 16 H 0.144303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048432 2 C 0.096864 3 C -0.048432 4 C -0.048432 5 C 0.096864 6 C -0.048432 APT charges: 1 1 C 0.081501 2 C -0.122212 3 C 0.081501 4 C 0.081501 5 C -0.122212 6 C 0.081501 7 H -0.008565 8 H 0.004161 9 H 0.004161 10 H -0.013911 11 H -0.008565 12 H -0.013911 13 H -0.008565 14 H -0.013911 15 H -0.013911 16 H -0.008565 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.059025 2 C -0.118051 3 C 0.059025 4 C 0.059025 5 C -0.118051 6 C 0.059025 Electronic spatial extent (au): = 605.4551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0614 Y= 0.0000 Z= 0.0000 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6116 YY= -35.5684 ZZ= -42.4861 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2771 YY= 2.3203 ZZ= -4.5975 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2145 YYY= 0.0000 ZZZ= 0.0000 XYY= 1.5456 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.5273 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8284 YYYY= -319.1160 ZZZZ= -436.0242 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2640 XXZZ= -78.9988 YYZZ= -119.4625 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251586089072D+02 E-N=-9.924650206810D+02 KE= 2.321698831556D+02 Symmetry A' KE= 1.160490135633D+02 Symmetry A" KE= 1.161208695923D+02 Exact polarizability: 55.244 0.000 80.956 0.000 0.000 72.785 Approx polarizability: 81.667 0.000 140.124 0.000 0.000 124.851 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -530.5764 -9.4290 0.0004 0.0005 0.0006 14.8351 Low frequencies --- 17.1949 135.4904 261.8410 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.5197944 1.2068974 4.5800481 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 -- -530.5764 135.4345 261.8410 Red. masses -- 9.1593 2.2434 6.7732 Frc consts -- 1.5192 0.0242 0.2736 IR Inten -- 0.3348 0.0000 0.2883 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.43 0.16 -0.04 0.01 -0.01 -0.01 0.35 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.03 0.00 0.14 3 6 -0.01 0.03 -0.43 -0.16 -0.04 -0.01 -0.01 0.01 0.35 4 6 -0.01 0.03 0.43 0.16 0.04 -0.01 -0.01 0.01 -0.35 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.03 0.00 -0.14 6 6 0.01 0.03 -0.43 -0.16 0.04 0.01 -0.01 -0.01 -0.35 7 1 0.02 -0.01 0.20 0.33 0.04 -0.04 -0.01 -0.02 0.28 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.01 0.00 0.20 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.01 0.00 -0.20 10 1 0.02 0.04 0.15 -0.17 0.22 0.11 -0.01 0.02 -0.14 11 1 0.02 -0.01 -0.20 -0.33 -0.04 -0.04 -0.01 -0.02 -0.28 12 1 0.02 0.04 -0.15 0.17 -0.22 0.11 -0.01 0.02 0.14 13 1 -0.02 -0.01 -0.20 -0.33 0.04 0.04 -0.01 0.02 0.28 14 1 -0.02 0.04 0.15 -0.17 -0.22 -0.11 -0.01 -0.02 0.14 15 1 -0.02 0.04 -0.15 0.17 0.22 -0.11 -0.01 -0.02 -0.14 16 1 -0.02 -0.01 0.20 0.33 -0.04 0.04 -0.01 0.02 -0.28 4 5 6 A" A" A" Frequencies -- 339.3896 384.9018 401.5161 Red. masses -- 4.4918 2.0933 1.7248 Frc consts -- 0.3048 0.1827 0.1638 IR Inten -- 0.0000 6.3066 1.9815 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 -0.21 0.09 0.00 -0.07 -0.03 0.09 -0.01 2 6 0.00 0.13 0.00 -0.01 0.00 0.15 0.12 0.00 0.03 3 6 -0.05 0.16 0.21 0.09 0.00 -0.07 -0.03 -0.09 -0.01 4 6 0.05 -0.16 0.21 -0.09 0.00 -0.07 0.03 0.09 -0.01 5 6 0.00 -0.13 0.00 0.01 0.00 0.15 -0.12 0.00 0.03 6 6 -0.05 -0.16 -0.21 -0.09 0.00 -0.07 0.03 -0.09 -0.01 7 1 0.04 0.15 -0.24 0.08 0.00 -0.02 -0.28 -0.04 0.02 8 1 0.00 0.17 0.00 -0.08 0.00 0.53 0.10 0.00 0.11 9 1 0.00 -0.17 0.00 0.08 0.00 0.53 -0.10 0.00 0.11 10 1 -0.05 -0.16 -0.21 -0.09 0.05 -0.25 0.05 -0.37 -0.08 11 1 -0.04 -0.15 -0.24 -0.08 0.00 -0.02 0.28 0.04 0.02 12 1 0.05 0.16 -0.21 0.09 -0.05 -0.25 -0.05 0.37 -0.08 13 1 -0.04 0.15 0.24 0.08 0.00 -0.02 -0.28 0.04 0.02 14 1 -0.05 0.16 0.21 0.09 0.05 -0.25 -0.05 -0.37 -0.08 15 1 0.05 -0.16 0.21 -0.09 -0.05 -0.25 0.05 0.37 -0.08 16 1 0.04 -0.15 0.24 -0.08 0.00 -0.02 0.28 -0.04 0.02 7 8 9 A' A' A' Frequencies -- 403.9759 437.1277 747.5531 Red. masses -- 2.0923 1.8401 1.4069 Frc consts -- 0.2012 0.2072 0.4632 IR Inten -- 0.1496 0.0657 0.0132 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.04 -0.02 0.09 -0.03 -0.01 0.03 0.00 2 6 -0.12 0.00 0.16 0.08 0.00 0.12 0.00 0.00 0.13 3 6 0.05 0.04 -0.04 -0.02 -0.09 -0.03 -0.01 -0.03 0.00 4 6 0.05 0.04 0.04 -0.02 -0.09 0.03 -0.01 -0.03 0.00 5 6 -0.12 0.00 -0.16 0.08 0.00 -0.12 0.00 0.00 -0.13 6 6 0.05 -0.04 0.04 -0.02 0.09 0.03 -0.01 0.03 0.00 7 1 0.12 0.02 0.07 -0.25 -0.03 0.01 0.13 0.02 -0.38 8 1 -0.17 0.00 0.49 0.05 0.00 0.30 0.06 0.00 -0.23 9 1 -0.17 0.00 -0.49 0.05 0.00 -0.30 0.06 0.00 0.23 10 1 0.06 -0.19 0.17 -0.04 0.32 0.11 -0.01 -0.08 -0.22 11 1 0.12 0.02 -0.07 -0.25 -0.03 -0.01 0.13 0.02 0.38 12 1 0.06 -0.19 -0.17 -0.04 0.32 -0.11 -0.01 -0.08 0.22 13 1 0.12 -0.02 0.07 -0.25 0.03 0.01 0.13 -0.02 -0.38 14 1 0.06 0.19 -0.17 -0.04 -0.32 -0.11 -0.01 0.08 0.22 15 1 0.06 0.19 0.17 -0.04 -0.32 0.11 -0.01 0.08 -0.22 16 1 0.12 -0.02 -0.07 -0.25 0.03 -0.01 0.13 -0.02 0.38 10 11 12 A" A' A' Frequencies -- 769.4718 783.2374 831.7769 Red. masses -- 1.4517 1.1066 1.0965 Frc consts -- 0.5064 0.4000 0.4470 IR Inten -- 39.7885 1.6979 23.3317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 0.04 -0.01 -0.02 0.02 0.03 0.00 2 6 -0.01 0.00 0.13 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.02 -0.03 -0.03 -0.04 -0.01 0.02 -0.02 0.03 0.00 4 6 0.02 0.03 -0.03 -0.04 -0.01 -0.02 -0.02 0.03 0.00 5 6 0.01 0.00 0.13 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 0.02 -0.03 -0.03 0.04 -0.01 0.02 0.02 0.03 0.00 7 1 0.06 -0.01 -0.39 -0.19 -0.07 0.28 0.02 -0.06 -0.38 8 1 0.08 0.00 -0.35 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.08 0.00 -0.35 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.02 0.03 0.14 0.03 0.19 0.30 0.02 0.05 0.30 11 1 -0.06 0.01 -0.39 -0.19 -0.07 -0.28 0.02 -0.06 0.38 12 1 -0.02 -0.03 0.14 0.03 0.19 -0.30 0.02 0.05 -0.30 13 1 0.06 0.01 -0.39 0.19 -0.07 -0.28 -0.02 -0.06 0.38 14 1 -0.02 0.03 0.14 -0.03 0.19 0.30 -0.02 0.05 0.30 15 1 0.02 -0.03 0.14 -0.03 0.19 -0.30 -0.02 0.05 -0.30 16 1 -0.06 -0.01 -0.39 0.19 -0.07 0.28 -0.02 -0.06 -0.38 13 14 15 A" A" A' Frequencies -- 864.9897 960.6773 981.9643 Red. masses -- 1.1891 1.0634 1.2359 Frc consts -- 0.5242 0.5783 0.7021 IR Inten -- 0.0000 0.0000 2.4274 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.08 3 6 -0.06 -0.02 0.00 0.03 0.01 0.01 0.01 0.02 -0.04 4 6 0.06 0.02 0.00 -0.03 -0.01 0.01 0.01 0.02 0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.08 6 6 -0.06 0.02 0.00 0.03 -0.01 -0.01 0.01 -0.02 0.04 7 1 -0.17 -0.08 0.30 0.16 0.17 0.20 -0.07 0.02 0.35 8 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.06 0.00 -0.28 9 1 0.00 -0.11 0.00 0.00 0.22 0.00 0.06 0.00 0.28 10 1 -0.04 -0.16 -0.29 0.01 0.28 -0.22 0.00 0.02 -0.28 11 1 0.17 0.08 0.30 -0.16 -0.17 0.20 -0.07 0.02 -0.35 12 1 0.04 0.16 -0.29 -0.01 -0.28 -0.22 0.00 0.02 0.28 13 1 0.17 -0.08 -0.30 -0.16 0.17 -0.20 -0.07 -0.02 0.35 14 1 -0.04 0.16 0.29 0.01 -0.28 0.22 0.00 -0.02 0.28 15 1 0.04 -0.16 0.29 -0.01 0.28 0.22 0.00 -0.02 -0.28 16 1 -0.17 0.08 -0.30 0.16 -0.17 -0.20 -0.07 -0.02 -0.35 16 17 18 A' A" A" Frequencies -- 989.4305 1013.1181 1020.2838 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8396 0.7613 IR Inten -- 0.0933 0.2423 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.01 -0.04 0.07 0.00 -0.01 -0.07 2 6 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 -0.01 0.00 3 6 -0.03 -0.02 -0.01 -0.01 0.04 0.07 0.00 -0.01 0.07 4 6 -0.03 -0.02 0.01 0.01 -0.04 0.07 0.00 0.01 0.07 5 6 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 -0.02 -0.01 0.01 0.04 0.07 0.00 0.01 -0.07 7 1 -0.16 -0.17 -0.16 -0.03 -0.15 -0.37 -0.03 0.07 0.33 8 1 0.00 0.27 0.00 -0.01 0.00 0.20 0.00 -0.01 0.00 9 1 0.00 0.27 0.00 0.01 0.00 0.20 0.00 0.01 0.00 10 1 0.01 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 11 1 -0.16 -0.17 0.16 0.03 0.15 -0.37 0.03 -0.07 0.33 12 1 0.01 0.27 0.24 -0.01 -0.01 -0.25 -0.01 0.01 0.36 13 1 0.16 -0.17 0.16 -0.03 0.15 -0.37 0.03 0.07 -0.33 14 1 -0.01 0.27 -0.24 -0.01 0.01 -0.25 0.01 0.01 -0.36 15 1 -0.01 0.27 0.24 0.01 -0.01 -0.25 -0.01 -0.01 -0.36 16 1 0.16 -0.17 -0.16 0.03 -0.15 -0.37 -0.03 -0.07 -0.33 19 20 21 A' A" A' Frequencies -- 1037.4255 1040.7535 1080.0560 Red. masses -- 1.4360 1.4134 1.3460 Frc consts -- 0.9106 0.9020 0.9251 IR Inten -- 0.1731 42.6346 0.0340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.01 -0.03 0.08 0.01 -0.01 -0.08 -0.01 2 6 0.00 0.00 -0.05 0.01 0.00 -0.06 0.05 0.00 -0.03 3 6 -0.02 -0.09 -0.01 -0.03 -0.08 0.01 -0.01 0.08 -0.01 4 6 -0.02 -0.09 0.01 0.03 0.08 0.01 -0.01 0.08 0.01 5 6 0.00 0.00 0.05 -0.01 0.00 -0.06 0.05 0.00 0.03 6 6 -0.02 0.09 0.01 0.03 -0.08 0.01 -0.01 -0.08 0.01 7 1 0.21 0.25 0.11 0.20 0.18 -0.13 -0.10 -0.16 -0.13 8 1 -0.07 0.00 0.34 -0.09 0.00 0.45 -0.03 0.00 0.42 9 1 -0.07 0.00 -0.34 0.09 0.00 0.45 -0.03 0.00 -0.42 10 1 0.00 -0.08 -0.24 0.01 0.07 0.20 -0.03 0.03 -0.31 11 1 0.21 0.25 -0.11 -0.20 -0.18 -0.13 -0.10 -0.16 0.13 12 1 0.00 -0.08 0.24 -0.01 -0.07 0.20 -0.03 0.03 0.31 13 1 0.21 -0.25 0.11 0.20 -0.18 -0.13 -0.10 0.16 -0.13 14 1 0.00 0.08 0.24 -0.01 0.07 0.20 -0.03 -0.03 0.31 15 1 0.00 0.08 -0.24 0.01 -0.07 0.20 -0.03 -0.03 -0.31 16 1 0.21 -0.25 -0.11 -0.20 0.18 -0.13 -0.10 0.16 0.13 22 23 24 A" A' A" Frequencies -- 1081.3552 1284.8716 1286.6963 Red. masses -- 1.3311 1.3790 2.1732 Frc consts -- 0.9171 1.3413 2.1199 IR Inten -- 7.2336 0.8671 0.2261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.04 -0.05 -0.04 0.01 -0.09 -0.04 -0.03 2 6 -0.01 0.00 0.00 0.00 0.09 0.00 0.17 0.00 0.05 3 6 0.00 -0.08 0.04 0.05 -0.04 -0.01 -0.09 0.04 -0.03 4 6 0.00 0.08 0.04 0.05 -0.04 0.01 0.09 -0.04 -0.03 5 6 0.01 0.00 0.00 0.00 0.09 0.00 -0.17 0.00 0.05 6 6 0.00 -0.08 0.04 -0.05 -0.04 -0.01 0.09 0.04 -0.03 7 1 0.16 0.18 0.06 -0.06 -0.07 -0.06 -0.02 0.02 0.12 8 1 0.03 0.00 -0.28 0.00 0.56 0.00 0.18 0.00 0.06 9 1 -0.03 0.00 -0.28 0.00 0.56 0.00 -0.18 0.00 0.06 10 1 -0.02 0.09 -0.37 -0.04 -0.21 0.18 0.07 0.43 -0.04 11 1 -0.16 -0.18 0.06 -0.06 -0.07 0.06 0.02 -0.02 0.12 12 1 0.02 -0.09 -0.37 -0.04 -0.21 -0.18 -0.07 -0.43 -0.04 13 1 0.16 -0.18 0.06 0.06 -0.07 0.06 -0.02 -0.02 0.12 14 1 0.02 0.09 -0.37 0.04 -0.21 0.18 -0.07 0.43 -0.04 15 1 -0.02 -0.09 -0.37 0.04 -0.21 -0.18 0.07 -0.43 -0.04 16 1 -0.16 0.18 0.06 0.06 -0.07 -0.06 0.02 0.02 0.12 25 26 27 A' A" A' Frequencies -- 1293.9662 1305.2607 1447.7096 Red. masses -- 2.0192 1.2586 1.3209 Frc consts -- 1.9920 1.2633 1.6311 IR Inten -- 0.5665 0.0000 3.9962 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.02 -0.05 -0.04 -0.02 0.03 -0.01 0.01 2 6 -0.17 0.00 -0.04 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.09 -0.02 0.02 0.05 -0.04 0.02 -0.03 -0.01 -0.01 4 6 0.09 -0.02 -0.02 -0.05 0.04 0.02 -0.03 -0.01 0.01 5 6 -0.17 0.00 0.04 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.09 0.02 -0.02 0.05 0.04 -0.02 0.03 -0.01 -0.01 7 1 -0.01 -0.04 -0.09 -0.05 -0.03 0.01 -0.27 -0.20 -0.06 8 1 -0.17 0.00 -0.03 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.17 0.00 0.03 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.06 0.41 -0.16 0.05 0.19 -0.04 0.03 -0.20 -0.02 11 1 -0.01 -0.04 0.09 0.05 0.03 0.01 -0.27 -0.20 0.06 12 1 0.06 0.41 0.16 -0.05 -0.19 -0.04 0.03 -0.20 0.02 13 1 -0.01 0.04 -0.09 0.05 -0.03 -0.01 0.27 -0.20 0.06 14 1 0.06 -0.41 0.16 0.05 -0.19 0.04 -0.03 -0.20 -0.02 15 1 0.06 -0.41 -0.16 -0.05 0.19 0.04 -0.03 -0.20 0.02 16 1 -0.01 0.04 0.09 -0.05 0.03 -0.01 0.27 -0.20 -0.06 28 29 30 A" A" A' Frequencies -- 1460.1274 1542.4841 1556.7208 Red. masses -- 1.1880 1.3407 1.2924 Frc consts -- 1.4922 1.8795 1.8452 IR Inten -- 0.0000 0.3411 5.4692 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.04 0.07 0.01 -0.04 -0.06 -0.01 2 6 0.00 0.08 0.00 -0.04 0.00 -0.02 0.03 0.00 0.02 3 6 -0.02 0.01 0.01 0.04 -0.07 0.01 -0.04 0.06 -0.01 4 6 0.02 -0.01 0.01 -0.04 0.07 0.01 -0.04 0.06 0.01 5 6 0.00 -0.08 0.00 0.04 0.00 -0.02 0.03 0.00 -0.02 6 6 -0.02 -0.01 -0.01 -0.04 -0.07 0.01 -0.04 -0.06 0.01 7 1 -0.31 -0.19 -0.03 -0.34 -0.16 -0.03 0.33 0.16 0.02 8 1 0.00 -0.24 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 9 1 0.00 0.24 0.00 0.05 0.00 0.00 0.04 0.00 0.00 10 1 -0.03 0.28 0.05 -0.07 0.31 0.05 -0.06 0.31 0.07 11 1 0.31 0.19 -0.03 0.34 0.16 -0.03 0.33 0.16 -0.02 12 1 0.03 -0.28 0.05 0.07 -0.31 0.05 -0.06 0.31 -0.07 13 1 0.31 -0.19 0.03 -0.34 0.16 -0.03 0.33 -0.16 0.02 14 1 -0.03 -0.28 -0.05 0.07 0.31 0.05 -0.06 -0.31 -0.07 15 1 0.03 0.28 -0.05 -0.07 -0.31 0.05 -0.06 -0.31 0.07 16 1 -0.31 0.19 0.03 0.34 -0.16 -0.03 0.33 -0.16 -0.02 31 32 33 A' A" A" Frequencies -- 1575.2323 1639.3011 3135.0812 Red. masses -- 1.8795 3.4717 1.0843 Frc consts -- 2.7478 5.4968 6.2792 IR Inten -- 0.2019 0.0000 8.5442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.01 0.04 0.14 0.02 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.06 0.00 0.01 3 6 0.03 -0.09 -0.01 -0.04 0.14 -0.02 0.00 -0.01 0.00 4 6 0.03 -0.09 0.01 0.04 -0.14 -0.02 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.06 0.00 0.01 6 6 -0.03 -0.09 -0.01 -0.04 -0.14 0.02 0.00 -0.01 0.00 7 1 0.26 0.05 -0.05 -0.20 0.01 0.01 0.06 -0.10 0.02 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.67 0.00 -0.12 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.67 0.00 -0.12 10 1 -0.06 0.33 0.09 -0.09 0.29 0.02 0.03 0.00 0.00 11 1 0.26 0.05 0.05 0.20 -0.01 0.01 -0.06 0.10 0.02 12 1 -0.06 0.33 -0.09 0.09 -0.29 0.02 -0.03 0.00 0.00 13 1 -0.26 0.05 0.05 0.20 0.01 -0.01 0.06 0.10 0.02 14 1 0.06 0.33 0.09 -0.09 -0.29 -0.02 -0.03 0.00 0.00 15 1 0.06 0.33 -0.09 0.09 0.29 -0.02 0.03 0.00 0.00 16 1 -0.26 0.05 -0.05 -0.20 -0.01 -0.01 -0.06 -0.10 0.02 34 35 36 A' A" A" Frequencies -- 3138.2890 3147.8565 3151.8322 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2994 6.1783 6.2131 IR Inten -- 33.3505 0.0000 10.7503 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.03 0.00 0.02 0.03 0.00 2 6 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.01 0.00 -0.02 0.03 0.00 0.02 -0.03 0.00 4 6 0.00 0.01 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 5 6 -0.06 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 7 1 -0.05 0.09 -0.02 0.16 -0.26 0.06 0.15 -0.25 0.06 8 1 0.68 0.00 0.12 0.00 0.00 0.00 0.12 0.00 0.02 9 1 0.68 0.00 -0.12 0.00 0.00 0.00 -0.12 0.00 0.02 10 1 0.01 0.00 0.00 0.39 0.02 0.00 0.39 0.02 -0.01 11 1 -0.05 0.09 0.02 -0.16 0.26 0.06 -0.15 0.25 0.06 12 1 0.01 0.00 0.00 -0.39 -0.02 0.00 -0.39 -0.02 -0.01 13 1 -0.05 -0.09 -0.02 -0.16 -0.26 -0.06 0.15 0.25 0.06 14 1 0.01 0.00 0.00 0.39 -0.02 0.00 -0.39 0.02 -0.01 15 1 0.01 0.00 0.00 -0.39 0.02 0.00 0.39 -0.02 -0.01 16 1 -0.05 -0.09 0.02 0.16 0.26 -0.06 -0.15 -0.25 0.06 37 38 39 A' A' A" Frequencies -- 3157.3381 3162.9679 3226.1775 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1980 6.2459 6.8471 IR Inten -- 31.5689 5.2472 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 0.04 -0.03 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 0.01 -0.02 0.03 0.00 -0.04 -0.03 -0.01 4 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 0.04 0.03 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 0.01 -0.02 -0.03 0.00 -0.04 0.03 0.01 7 1 0.17 -0.29 0.07 -0.17 0.28 -0.06 -0.19 0.33 -0.08 8 1 0.00 0.00 0.00 -0.10 0.00 -0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.10 0.00 0.02 0.00 0.00 0.00 10 1 -0.37 -0.02 0.00 0.36 0.02 -0.01 0.31 0.03 0.00 11 1 0.17 -0.29 -0.07 -0.17 0.28 0.06 0.19 -0.33 -0.08 12 1 -0.37 -0.02 0.00 0.36 0.02 0.01 -0.31 -0.03 0.00 13 1 -0.17 -0.29 -0.07 -0.17 -0.28 -0.06 0.19 0.33 0.08 14 1 0.37 -0.02 0.00 0.36 -0.02 0.01 0.31 -0.03 0.00 15 1 0.37 -0.02 0.00 0.36 -0.02 -0.01 -0.31 0.03 0.00 16 1 -0.17 -0.29 0.07 -0.17 -0.28 0.06 -0.19 -0.33 0.08 40 41 42 A" A' A' Frequencies -- 3227.2728 3237.5011 3241.2764 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8459 6.8846 6.8975 IR Inten -- 1.2074 14.5860 48.4686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 -0.04 0.02 -0.01 0.04 -0.02 0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 -0.01 0.04 0.02 0.01 0.04 0.02 0.01 4 6 0.04 0.03 -0.01 0.04 0.02 -0.01 0.04 0.02 -0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 -0.01 -0.04 0.02 0.01 0.04 -0.02 -0.01 7 1 0.18 -0.33 0.07 0.17 -0.31 0.07 -0.17 0.30 -0.07 8 1 0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 -0.02 9 1 -0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 0.02 10 1 -0.31 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 11 1 -0.18 0.33 0.07 0.17 -0.31 -0.07 -0.17 0.30 0.07 12 1 0.31 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 13 1 0.18 0.33 0.07 -0.17 -0.31 -0.07 -0.17 -0.30 -0.07 14 1 0.31 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 15 1 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 16 1 -0.18 -0.33 0.07 -0.17 -0.31 0.07 -0.17 -0.30 0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 406.26155 505.79957 791.29224 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21320 0.17124 0.10946 Rotational constants (GHZ): 4.44231 3.56810 2.28075 1 imaginary frequencies ignored. Zero-point vibrational energy 369551.8 (Joules/Mol) 88.32501 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.86 376.73 488.31 553.79 577.69 (Kelvin) 581.23 628.93 1075.56 1107.10 1126.90 1196.74 1244.53 1382.20 1412.83 1423.57 1457.65 1467.96 1492.62 1497.41 1553.96 1555.83 1848.64 1851.27 1861.73 1877.98 2082.93 2100.80 2219.29 2239.77 2266.41 2358.59 4510.68 4515.29 4529.06 4534.78 4542.70 4550.80 4641.74 4643.32 4658.04 4663.47 Zero-point correction= 0.140755 (Hartree/Particle) Thermal correction to Energy= 0.147089 Thermal correction to Enthalpy= 0.148033 Thermal correction to Gibbs Free Energy= 0.111345 Sum of electronic and zero-point Energies= -234.402338 Sum of electronic and thermal Energies= -234.396004 Sum of electronic and thermal Enthalpies= -234.395060 Sum of electronic and thermal Free Energies= -234.431748 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.300 24.517 77.216 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.522 18.555 11.498 Vibration 1 0.613 1.918 2.867 Vibration 2 0.669 1.743 1.649 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.609380D-51 -51.215112 -117.927153 Total V=0 0.336893D+14 13.527492 31.148201 Vib (Bot) 0.144439D-63 -63.840316 -146.997760 Vib (Bot) 1 0.150318D+01 0.177011 0.407582 Vib (Bot) 2 0.741119D+00 -0.130112 -0.299594 Vib (Bot) 3 0.547326D+00 -0.261754 -0.602711 Vib (Bot) 4 0.468128D+00 -0.329635 -0.759013 Vib (Bot) 5 0.443415D+00 -0.353189 -0.813249 Vib (Bot) 6 0.439918D+00 -0.356629 -0.821168 Vib (Bot) 7 0.396373D+00 -0.401896 -0.925399 Vib (V=0) 0.798523D+01 0.902288 2.077594 Vib (V=0) 1 0.208415D+01 0.318930 0.734363 Vib (V=0) 2 0.139401D+01 0.144267 0.332186 Vib (V=0) 3 0.124133D+01 0.093886 0.216181 Vib (V=0) 4 0.118494D+01 0.073697 0.169693 Vib (V=0) 5 0.116829D+01 0.067552 0.155545 Vib (V=0) 6 0.116598D+01 0.066691 0.153561 Vib (V=0) 7 0.113805D+01 0.056163 0.129319 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144347D+06 5.159407 11.879974 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003069 0.000006830 0.000009800 2 6 -0.000008498 -0.000000004 0.000028816 3 6 0.000003096 -0.000006834 0.000009774 4 6 0.000003096 -0.000006834 -0.000009774 5 6 -0.000008498 -0.000000004 -0.000028816 6 6 0.000003069 0.000006830 -0.000009800 7 1 0.000000191 -0.000000335 0.000005598 8 1 -0.000001455 0.000000001 -0.000000433 9 1 -0.000001455 0.000000001 0.000000433 10 1 0.000001714 0.000000173 -0.000002572 11 1 0.000000191 -0.000000335 -0.000005598 12 1 0.000001714 0.000000173 0.000002572 13 1 0.000000174 0.000000333 0.000005572 14 1 0.000001708 -0.000000163 0.000002633 15 1 0.000001708 -0.000000163 -0.000002633 16 1 0.000000174 0.000000333 -0.000005572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028816 RMS 0.000007334 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|6-31G(d)|C6H10|MYH11|06-Nov -2014|0||# opt=(calcall,ts) b3lyp/6-31g(d) geom=connectivity||g) boat b3lyp-631g||0,1|C,0.1766382456,1.2201277252,1.1030968393|C,-0.41207728 07,-0.0000093004,1.4283084698|C,0.1767180476,-1.2201078203,1.103096555 1|C,0.1767180476,-1.2201078203,-1.1030965551|C,-0.4120772807,-0.000009 3004,-1.4283084698|C,0.1766382456,1.2201277252,-1.1030968393|H,-0.3446 223283,2.1470272692,1.3281991121|H,-1.4871588665,-0.0000445194,1.61471 93803|H,-1.4871588665,-0.0000445194,-1.6147193803|H,1.2604794055,1.300 2601102,-1.1128827337|H,-0.3446223283,2.1470272692,-1.3281991121|H,1.2 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19,0.00000033,0.00000560,-0.00000171,-0.00000017,-0.00000257,-0.000000 17,-0.00000033,-0.00000557,-0.00000171,0.00000016,-0.00000263,-0.00000 171,0.00000016,0.00000263,-0.00000017,-0.00000033,0.00000557|||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 2 minutes 27.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 06 16:41:58 2014.