Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1900. 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 16-Nov-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rp1912\Desktop\3rdyearlab\Ethane\RP_Ethane_Freq(631g)d 3d.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 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; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Ethane Frequencyd3d ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0.76498 C 0. 0. -0.76498 H 0. 1.01969 1.16423 H -0.88308 -0.50985 1.16423 H 0.88308 -0.50985 1.16423 H 0. -1.01969 -1.16423 H -0.88308 0.50985 -1.16423 H 0.88308 0.50985 -1.16423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.764981 2 6 0 0.000000 0.000000 -0.764981 3 1 0 0.000000 1.019690 1.164234 4 1 0 -0.883078 -0.509845 1.164234 5 1 0 0.883078 -0.509845 1.164234 6 1 0 0.000000 -1.019690 -1.164234 7 1 0 -0.883078 0.509845 -1.164234 8 1 0 0.883078 0.509845 -1.164234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529962 0.000000 3 H 1.095067 2.182118 0.000000 4 H 1.095067 2.182118 1.766155 0.000000 5 H 1.095067 2.182118 1.766155 1.766156 0.000000 6 H 2.182118 1.095067 3.095292 2.541954 2.541954 7 H 2.182118 1.095067 2.541954 2.541954 3.095293 8 H 2.182118 1.095067 2.541954 3.095293 2.541954 6 7 8 6 H 0.000000 7 H 1.766155 0.000000 8 H 1.766155 1.766156 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.764981 2 6 0 0.000000 0.000000 -0.764981 3 1 0 0.000000 1.019690 1.164234 4 1 0 -0.883077 -0.509845 1.164234 5 1 0 0.883077 -0.509845 1.164234 6 1 0 0.000000 -1.019690 -1.164234 7 1 0 -0.883077 0.509845 -1.164234 8 1 0 0.883077 0.509845 -1.164234 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3793485 19.9088058 19.9088058 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of BU symmetry. There are 20 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 20 symmetry adapted basis functions of BU symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1379890786 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 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= 60 RedAO= T EigKep= 7.99D-03 NBF= 20 10 10 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 10 20 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (EU) (EU) (A2U) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2U) (EG) (EG) (A1G) (EU) (EU) (A1U) (A2G) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=2594625. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -79.8387416718 A.U. after 9 cycles NFock= 9 Conv=0.49D-09 -V/T= 2.0108 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=2564374. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 5.10D-15 1.11D-08 XBig12= 1.24D+01 1.87D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 5.10D-15 1.11D-08 XBig12= 4.39D-01 2.59D-01. 9 vectors produced by pass 2 Test12= 5.10D-15 1.11D-08 XBig12= 4.35D-03 2.39D-02. 9 vectors produced by pass 3 Test12= 5.10D-15 1.11D-08 XBig12= 2.48D-05 1.26D-03. 9 vectors produced by pass 4 Test12= 5.10D-15 1.11D-08 XBig12= 9.31D-08 8.44D-05. 7 vectors produced by pass 5 Test12= 5.10D-15 1.11D-08 XBig12= 8.90D-11 3.59D-06. 3 vectors produced by pass 6 Test12= 5.10D-15 1.11D-08 XBig12= 7.97D-14 8.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 55 with 9 vectors. Isotropic polarizability for W= 0.000000 23.37 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 (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2U) (EG) (EG) (A1G) (A1U) (A2G) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.17260 -10.17239 -0.74770 -0.61194 -0.42944 Alpha occ. eigenvalues -- -0.42944 -0.36316 -0.33916 -0.33916 Alpha virt. eigenvalues -- 0.10500 0.15616 0.16393 0.16393 0.19009 Alpha virt. eigenvalues -- 0.19009 0.24209 0.50799 0.53951 0.53951 Alpha virt. eigenvalues -- 0.61917 0.61917 0.66620 0.86644 0.86644 Alpha virt. eigenvalues -- 0.88170 0.89484 0.89484 0.95365 1.06486 Alpha virt. eigenvalues -- 1.32783 1.32783 1.44068 1.67847 1.67847 Alpha virt. eigenvalues -- 1.86117 2.05746 2.05791 2.06526 2.06526 Alpha virt. eigenvalues -- 2.08747 2.08747 2.26643 2.26643 2.33841 Alpha virt. eigenvalues -- 2.47977 2.47977 2.69012 2.77428 2.79954 Alpha virt. eigenvalues -- 2.79954 2.90631 2.90631 3.14663 3.23755 Alpha virt. eigenvalues -- 3.39695 3.39695 3.52136 3.52136 4.32118 Alpha virt. eigenvalues -- 4.57968 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871411 0.373965 0.391241 0.391241 0.391241 -0.034819 2 C 0.373965 4.871411 -0.034819 -0.034819 -0.034819 0.391241 3 H 0.391241 -0.034819 0.608109 -0.033115 -0.033115 0.004855 4 H 0.391241 -0.034819 -0.033115 0.608109 -0.033115 -0.004019 5 H 0.391241 -0.034819 -0.033115 -0.033115 0.608109 -0.004019 6 H -0.034819 0.391241 0.004855 -0.004019 -0.004019 0.608109 7 H -0.034819 0.391241 -0.004019 -0.004019 0.004855 -0.033115 8 H -0.034819 0.391241 -0.004019 0.004855 -0.004019 -0.033115 7 8 1 C -0.034819 -0.034819 2 C 0.391241 0.391241 3 H -0.004019 -0.004019 4 H -0.004019 0.004855 5 H 0.004855 -0.004019 6 H -0.033115 -0.033115 7 H 0.608109 -0.033115 8 H -0.033115 0.608109 Mulliken charges: 1 1 C -0.314642 2 C -0.314642 3 H 0.104881 4 H 0.104881 5 H 0.104881 6 H 0.104881 7 H 0.104881 8 H 0.104881 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 APT charges: 1 1 C 0.105919 2 C 0.105919 3 H -0.035306 4 H -0.035306 5 H -0.035306 6 H -0.035306 7 H -0.035306 8 H -0.035306 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000001 2 C 0.000001 Electronic spatial extent (au): = 109.5770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7250 YY= -14.7250 ZZ= -15.1770 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1507 YY= 0.1507 ZZ= -0.3013 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.8590 YYYY= -28.8590 ZZZZ= -92.5334 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2052 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.6197 XXZZ= -19.1975 YYZZ= -19.1975 XXYZ= -1.2052 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.213798907860D+01 E-N=-2.681100130127D+02 KE= 7.898721661838D+01 Symmetry AG KE= 3.892815072664D+01 Symmetry BG KE= 2.081820153084D+00 Symmetry AU KE= 1.811016655062D+00 Symmetry BU KE= 3.616622908360D+01 Exact polarizability: 22.817 0.000 22.817 0.000 0.000 24.491 Approx polarizability: 29.605 0.000 29.605 0.000 0.000 28.565 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.3251 -1.3192 -0.0012 -0.0012 -0.0011 6.5722 Low frequencies --- 313.0605 828.0023 828.0023 Diagonal vibrational polarizability: 0.4565852 0.4565808 0.1693489 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 A1U EU EU Frequencies -- 313.0605 828.0023 828.0023 Red. masses -- 1.0078 1.0580 1.0580 Frc consts -- 0.0582 0.4274 0.4274 IR Inten -- 0.0000 4.6356 4.6356 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.05 0.00 0.05 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.05 0.00 0.05 0.00 0.00 3 1 0.41 0.00 0.00 0.00 -0.16 0.51 -0.22 0.00 0.00 4 1 -0.20 0.35 0.00 0.03 -0.21 -0.25 -0.17 0.03 -0.44 5 1 -0.20 -0.35 0.00 -0.03 -0.21 -0.25 -0.17 -0.03 0.44 6 1 0.41 0.00 0.00 0.00 -0.16 0.51 -0.22 0.00 0.00 7 1 -0.20 -0.35 0.00 -0.03 -0.21 -0.25 -0.17 -0.03 0.44 8 1 -0.20 0.35 0.00 0.03 -0.21 -0.25 -0.17 0.03 -0.44 4 5 6 A1G EG EG Frequencies -- 1005.8632 1226.3792 1226.3793 Red. masses -- 3.2436 1.4675 1.4675 Frc consts -- 1.9335 1.3004 1.3004 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.32 0.14 0.00 0.00 0.00 0.14 0.00 2 6 0.00 0.00 -0.32 -0.14 0.00 0.00 0.00 -0.14 0.00 3 1 0.00 -0.01 0.36 -0.26 0.00 0.00 0.00 -0.06 0.50 4 1 0.01 0.01 0.36 -0.11 0.09 -0.43 0.09 -0.21 -0.25 5 1 -0.01 0.01 0.36 -0.11 -0.09 0.43 -0.09 -0.21 -0.25 6 1 0.00 0.01 -0.36 0.26 0.00 0.00 0.00 0.06 -0.50 7 1 0.01 -0.01 -0.36 0.11 0.09 -0.43 0.09 0.21 0.25 8 1 -0.01 -0.01 -0.36 0.11 -0.09 0.43 -0.09 0.21 0.25 7 8 9 A2U A1G EG Frequencies -- 1418.9977 1441.0027 1516.9223 Red. masses -- 1.1979 1.2577 1.0186 Frc consts -- 1.4211 1.5387 1.3810 IR Inten -- 0.1466 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.02 0.00 0.00 2 6 0.00 0.00 0.09 0.00 0.00 0.11 0.02 0.00 0.00 3 1 0.00 0.17 -0.37 0.00 -0.17 0.36 0.49 0.00 0.00 4 1 -0.14 -0.08 -0.37 0.15 0.09 0.36 0.03 -0.26 -0.25 5 1 0.14 -0.08 -0.37 -0.15 0.09 0.36 0.03 0.26 0.25 6 1 0.00 0.17 -0.37 0.00 0.17 -0.36 -0.49 0.00 0.00 7 1 0.14 -0.08 -0.37 0.15 -0.09 -0.36 -0.03 -0.26 -0.25 8 1 -0.14 -0.08 -0.37 -0.15 -0.09 -0.36 -0.03 0.26 0.25 10 11 12 EG EU EU Frequencies -- 1516.9223 1521.5772 1521.5774 Red. masses -- 1.0186 1.0616 1.0616 Frc consts -- 1.3810 1.4481 1.4481 IR Inten -- 0.0000 6.8918 6.8919 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.05 0.00 0.00 0.00 0.05 0.00 2 6 0.00 0.02 0.00 -0.05 0.00 0.00 0.00 0.05 0.00 3 1 0.00 -0.12 0.29 0.52 0.00 0.00 0.00 0.12 -0.23 4 1 -0.26 0.33 -0.14 0.04 -0.28 -0.20 0.28 -0.36 0.11 5 1 0.26 0.33 -0.14 0.04 0.28 0.20 -0.28 -0.36 0.11 6 1 0.00 0.12 -0.29 0.52 0.00 0.00 0.00 0.12 -0.23 7 1 -0.26 -0.33 0.14 0.04 0.28 0.20 -0.28 -0.36 0.11 8 1 0.26 -0.33 0.14 0.04 -0.28 -0.20 0.28 -0.36 0.11 13 14 15 A1G A2U EG Frequencies -- 3043.1071 3044.2939 3098.6056 Red. masses -- 1.0369 1.0344 1.1019 Frc consts -- 5.6575 5.6482 6.2334 IR Inten -- 0.0000 57.6457 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 -0.07 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.07 0.00 3 1 0.00 -0.38 -0.14 0.00 0.38 0.14 0.00 0.54 0.20 4 1 0.33 0.19 -0.14 -0.33 -0.19 0.14 0.24 0.12 -0.10 5 1 -0.33 0.19 -0.14 0.33 -0.19 0.14 -0.24 0.12 -0.10 6 1 0.00 0.38 0.14 0.00 0.38 0.14 0.00 -0.54 -0.20 7 1 0.33 -0.19 0.14 0.33 -0.19 0.14 0.24 -0.12 0.10 8 1 -0.33 -0.19 0.14 -0.33 -0.19 0.14 -0.24 -0.12 0.10 16 17 18 EG EU EU Frequencies -- 3098.6057 3122.4772 3122.4773 Red. masses -- 1.1019 1.1030 1.1030 Frc consts -- 6.2334 6.3361 6.3361 IR Inten -- 0.0000 70.4724 70.4711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.07 0.00 0.00 0.00 0.07 0.00 2 6 0.07 0.00 0.00 0.07 0.00 0.00 0.00 0.07 0.00 3 1 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 -0.54 -0.21 4 1 0.40 0.24 -0.18 -0.40 -0.24 0.18 -0.24 -0.12 0.10 5 1 0.40 -0.24 0.18 -0.40 0.24 -0.18 0.24 -0.12 0.10 6 1 0.02 0.00 0.00 0.01 0.00 0.00 0.00 -0.54 -0.21 7 1 -0.40 0.24 -0.18 -0.40 0.24 -0.18 0.24 -0.12 0.10 8 1 -0.40 -0.24 0.18 -0.40 -0.24 0.18 -0.24 -0.12 0.10 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 30.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 22.45280 90.65040 90.65040 X 0.00000 0.83543 -0.54960 Y 0.00000 0.54960 0.83543 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 3.85760 0.95547 0.95547 Rotational constants (GHZ): 80.37935 19.90881 19.90881 Zero-point vibrational energy 196751.3 (Joules/Mol) 47.02470 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 450.42 1191.31 1191.31 1447.21 1764.48 (Kelvin) 1764.48 2041.62 2073.28 2182.51 2182.51 2189.21 2189.21 4378.35 4380.05 4458.20 4458.20 4492.54 4492.54 Zero-point correction= 0.074939 (Hartree/Particle) Thermal correction to Energy= 0.078414 Thermal correction to Enthalpy= 0.079358 Thermal correction to Gibbs Free Energy= 0.053520 Sum of electronic and zero-point Energies= -79.763803 Sum of electronic and thermal Energies= -79.760328 Sum of electronic and thermal Enthalpies= -79.759383 Sum of electronic and thermal Free Energies= -79.785222 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 49.206 10.041 54.382 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.134 Rotational 0.889 2.981 16.290 Vibrational 47.428 4.080 1.958 Vibration 1 0.701 1.649 1.346 Q Log10(Q) Ln(Q) Total Bot 0.241412D-24 -24.617241 -56.683291 Total V=0 0.711311D+10 9.852060 22.685206 Vib (Bot) 0.460154D-34 -34.337097 -79.064087 Vib (Bot) 1 0.602937D+00 -0.219728 -0.505942 Vib (V=0) 0.135583D+01 0.132204 0.304410 Vib (V=0) 1 0.128328D+01 0.108323 0.249422 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.647375D+07 6.811156 15.683266 Rotational 0.810401D+03 2.908700 6.697530 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000002383 2 6 0.000000000 0.000000000 0.000002383 3 1 0.000000000 0.000002513 0.000000984 4 1 -0.000002176 -0.000001256 0.000000984 5 1 0.000002176 -0.000001256 0.000000984 6 1 0.000000000 -0.000002513 -0.000000984 7 1 -0.000002176 0.000001256 -0.000000984 8 1 0.000002176 0.000001256 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002513 RMS 0.000001515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00374 0.03051 0.03051 0.06300 0.08558 Eigenvalues --- 0.08558 0.10868 0.10868 0.13960 0.13960 Eigenvalues --- 0.15382 0.26757 0.46511 0.68246 0.68246 Eigenvalues --- 0.76240 0.79565 0.79565 Angle between quadratic step and forces= 29.78 degrees. ClnCor: largest displacement from symmetrization is 1.80D-12 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.05D-15 for atom 4. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.44560 0.00000 0.00000 0.00000 0.00000 1.44560 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -1.44560 0.00000 0.00000 0.00000 0.00000 -1.44560 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 1.92693 0.00000 0.00000 0.00001 0.00001 1.92694 Z3 2.20008 0.00000 0.00000 0.00000 0.00000 2.20009 X4 -1.66877 0.00000 0.00000 -0.00001 -0.00001 -1.66878 Y4 -0.96347 0.00000 0.00000 0.00000 0.00000 -0.96347 Z4 2.20008 0.00000 0.00000 0.00000 0.00000 2.20009 X5 1.66877 0.00000 0.00000 0.00001 0.00001 1.66878 Y5 -0.96347 0.00000 0.00000 0.00000 0.00000 -0.96347 Z5 2.20008 0.00000 0.00000 0.00000 0.00000 2.20009 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -1.92693 0.00000 0.00000 -0.00001 -0.00001 -1.92694 Z6 -2.20008 0.00000 0.00000 0.00000 0.00000 -2.20009 X7 -1.66877 0.00000 0.00000 -0.00001 -0.00001 -1.66878 Y7 0.96347 0.00000 0.00000 0.00000 0.00000 0.96347 Z7 -2.20008 0.00000 0.00000 0.00000 0.00000 -2.20009 X8 1.66877 0.00000 0.00000 0.00001 0.00001 1.66878 Y8 0.96347 0.00000 0.00000 0.00000 0.00000 0.96347 Z8 -2.20008 0.00000 0.00000 0.00000 0.00000 -2.20009 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-6.390089D-11 Optimization completed. -- Stationary point found. 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words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 16 11:08:43 2014.