Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4224. 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 19-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA1\CISBUTADIENE_freq_631g.chk Default route: MaxDisk=10GB --------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity --------------------------------------- 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=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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; ---------------------- cisbutadiene_freq_631g ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.50314 -0.50979 0. C 0.72473 0.57487 0. H 2.59848 -0.43788 0. H 1.10625 -1.53316 0. C -0.72473 0.57487 0. H 1.18336 1.58052 0. C -1.50314 -0.50979 0. H -1.18336 1.58052 0. H -2.59848 -0.43788 0. H -1.10625 -1.53316 0. 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 1.503144 -0.509788 0.000000 2 6 0 0.724732 0.574873 0.000000 3 1 0 2.598476 -0.437876 0.000001 4 1 0 1.106245 -1.533155 -0.000001 5 6 0 -0.724732 0.574873 0.000000 6 1 0 1.183360 1.580524 0.000001 7 6 0 -1.503144 -0.509788 0.000000 8 1 0 -1.183360 1.580524 -0.000001 9 1 0 -2.598476 -0.437876 0.000000 10 1 0 -1.106245 -1.533155 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335071 0.000000 3 H 1.097690 2.129924 0.000000 4 H 1.097638 2.142273 1.851051 0.000000 5 C 2.477886 1.449464 3.474100 2.792178 0.000000 6 H 2.114631 1.105293 2.465054 3.114634 2.156884 7 C 3.006288 2.477886 4.102250 2.802890 1.335071 8 H 3.403925 2.156884 4.286750 3.864879 1.105293 9 H 4.102250 3.474100 5.196952 3.863236 2.129924 10 H 2.802890 2.792178 3.863236 2.212490 2.142273 6 7 8 9 10 6 H 0.000000 7 C 3.403925 0.000000 8 H 2.366720 2.114631 0.000000 9 H 4.286750 1.097690 2.465054 0.000000 10 H 3.864879 1.097638 3.114634 1.851051 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.503144 -0.509788 2 6 0 0.000000 0.724732 0.574873 3 1 0 0.000001 2.598476 -0.437876 4 1 0 -0.000001 1.106245 -1.533155 5 6 0 0.000000 -0.724732 0.574873 6 1 0 0.000001 1.183360 1.580524 7 6 0 0.000000 -1.503144 -0.509788 8 1 0 -0.000001 -1.183360 1.580524 9 1 0 -0.000001 -2.598476 -0.437876 10 1 0 0.000001 -1.106245 -1.533155 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827885 5.8949106 4.5923256 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.0840290900 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 72 RedAO= T EigKep= 1.89D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5223762. 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) = -155.984332860 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=5191804. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 4.75D-15 5.56D-09 XBig12= 7.89D+01 7.85D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.75D-15 5.56D-09 XBig12= 1.41D+01 1.11D+00. 18 vectors produced by pass 2 Test12= 4.75D-15 5.56D-09 XBig12= 4.21D-01 1.65D-01. 18 vectors produced by pass 3 Test12= 4.75D-15 5.56D-09 XBig12= 2.40D-03 1.07D-02. 18 vectors produced by pass 4 Test12= 4.75D-15 5.56D-09 XBig12= 7.67D-06 6.40D-04. 11 vectors produced by pass 5 Test12= 4.75D-15 5.56D-09 XBig12= 6.99D-09 1.66D-05. 3 vectors produced by pass 6 Test12= 4.75D-15 5.56D-09 XBig12= 5.47D-12 5.63D-07. 2 vectors produced by pass 7 Test12= 4.75D-15 5.56D-09 XBig12= 4.75D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.97D-15 Solved reduced A of dimension 106 with 18 vectors. Isotropic polarizability for W= 0.000000 41.30 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) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19131 -10.19095 -10.18384 -10.18384 -0.80270 Alpha occ. eigenvalues -- -0.72149 -0.61906 -0.52267 -0.48709 -0.44003 Alpha occ. eigenvalues -- -0.41036 -0.35817 -0.34662 -0.32080 -0.22598 Alpha virt. eigenvalues -- -0.03053 0.09718 0.09965 0.10985 0.15218 Alpha virt. eigenvalues -- 0.18851 0.20648 0.20672 0.30700 0.34541 Alpha virt. eigenvalues -- 0.44451 0.46974 0.52603 0.53652 0.58977 Alpha virt. eigenvalues -- 0.59673 0.62559 0.63806 0.67782 0.69214 Alpha virt. eigenvalues -- 0.69243 0.82545 0.84947 0.87650 0.87797 Alpha virt. eigenvalues -- 0.93193 0.96499 0.98076 1.07342 1.07557 Alpha virt. eigenvalues -- 1.18841 1.22371 1.34124 1.45302 1.47675 Alpha virt. eigenvalues -- 1.52392 1.65883 1.75487 1.78632 1.87379 Alpha virt. eigenvalues -- 1.95419 2.00447 2.09870 2.18998 2.20836 Alpha virt. eigenvalues -- 2.25703 2.28206 2.54799 2.55775 2.56166 Alpha virt. eigenvalues -- 2.63052 2.88061 3.08647 4.07507 4.14475 Alpha virt. eigenvalues -- 4.19621 4.47685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066975 0.653724 0.362531 0.362825 -0.041115 -0.055249 2 C 0.653724 4.745874 -0.020361 -0.029588 0.453621 0.362779 3 H 0.362531 -0.020361 0.561978 -0.043233 0.004567 -0.007526 4 H 0.362825 -0.029588 -0.043233 0.568251 -0.013777 0.005582 5 C -0.041115 0.453621 0.004567 -0.013777 4.745874 -0.044416 6 H -0.055249 0.362779 -0.007526 0.005582 -0.044416 0.613159 7 C -0.025019 -0.041115 0.000140 0.005687 0.653724 0.006857 8 H 0.006857 -0.044416 -0.000171 0.000026 0.362779 -0.007379 9 H 0.000140 0.004567 0.000000 -0.000111 -0.020361 -0.000171 10 H 0.005687 -0.013777 -0.000111 0.004197 -0.029588 0.000026 7 8 9 10 1 C -0.025019 0.006857 0.000140 0.005687 2 C -0.041115 -0.044416 0.004567 -0.013777 3 H 0.000140 -0.000171 0.000000 -0.000111 4 H 0.005687 0.000026 -0.000111 0.004197 5 C 0.653724 0.362779 -0.020361 -0.029588 6 H 0.006857 -0.007379 -0.000171 0.000026 7 C 5.066975 -0.055249 0.362531 0.362825 8 H -0.055249 0.613159 -0.007526 0.005582 9 H 0.362531 -0.007526 0.561978 -0.043233 10 H 0.362825 0.005582 -0.043233 0.568251 Mulliken charges: 1 1 C -0.337356 2 C -0.071309 3 H 0.142185 4 H 0.140142 5 C -0.071309 6 H 0.126338 7 C -0.337356 8 H 0.126338 9 H 0.142185 10 H 0.140142 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055029 2 C 0.055029 5 C 0.055029 7 C -0.055029 APT charges: 1 1 C -0.109919 2 C 0.068031 3 H 0.022530 4 H 0.024644 5 C 0.068031 6 H -0.005286 7 C -0.109919 8 H -0.005286 9 H 0.022530 10 H 0.024644 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.062745 2 C 0.062745 5 C 0.062745 7 C -0.062745 Electronic spatial extent (au): = 302.0878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0715 Tot= 0.0715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9115 YY= -23.0205 ZZ= -22.3630 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4798 YY= 1.4111 ZZ= 2.0687 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.5019 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2150 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1883 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.8782 YYYY= -255.1522 ZZZZ= -97.6765 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.1189 XXZZ= -23.5657 YYZZ= -62.7352 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.050840290900D+02 E-N=-5.706074478565D+02 KE= 1.543720441732D+02 Symmetry A KE= 7.838395155292D+01 Symmetry B KE= 7.598809262032D+01 Exact polarizability: 15.437 0.000 61.680 0.000 0.000 46.771 Approx polarizability: 21.438 0.000 90.354 0.000 0.000 73.280 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 --- -71.9903 0.0009 0.0014 0.0015 18.7209 122.5726 Low frequencies --- 134.8561 342.8981 591.8505 Diagonal vibrational polarizability: 3.2199058 0.7843880 0.2795509 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 B Frequencies -- 131.8609 342.8981 591.4453 Red. masses -- 1.5705 2.7085 2.1983 Frc consts -- 0.0161 0.1876 0.4531 IR Inten -- 0.0000 0.0353 5.3587 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.00 0.00 0.25 0.07 0.00 -0.08 0.06 2 6 -0.14 0.00 0.00 0.00 0.00 -0.10 0.00 0.12 0.17 3 1 -0.14 0.00 0.00 0.00 0.23 0.34 0.00 -0.05 -0.35 4 1 0.50 0.00 0.00 0.00 0.48 -0.02 0.00 -0.48 0.21 5 6 0.14 0.00 0.00 0.00 0.00 -0.10 0.00 0.12 -0.17 6 1 -0.46 0.00 0.00 0.00 -0.12 -0.04 0.00 0.02 0.21 7 6 -0.09 0.00 0.00 0.00 -0.25 0.07 0.00 -0.08 -0.06 8 1 0.46 0.00 0.00 0.00 0.12 -0.04 0.00 0.02 -0.21 9 1 0.14 0.00 0.00 0.00 -0.23 0.34 0.00 -0.05 0.35 10 1 -0.50 0.00 0.00 0.00 -0.48 -0.02 0.00 -0.48 -0.21 4 5 6 B A A Frequencies -- 593.8789 773.3676 941.5068 Red. masses -- 1.1864 1.6635 1.9137 Frc consts -- 0.2465 0.5862 0.9995 IR Inten -- 8.8526 0.0000 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.13 -0.03 2 6 -0.08 0.00 0.00 0.17 0.00 0.00 0.00 0.14 0.05 3 1 0.52 0.00 0.00 -0.58 0.00 0.00 0.00 0.17 -0.56 4 1 -0.35 0.00 0.00 0.35 0.00 0.00 0.00 -0.29 0.13 5 6 -0.08 0.00 0.00 -0.17 0.00 0.00 0.00 -0.14 0.05 6 1 0.31 0.00 0.00 -0.08 0.00 0.00 0.00 0.10 0.08 7 6 0.04 0.00 0.00 0.01 0.00 0.00 0.00 -0.13 -0.03 8 1 0.31 0.00 0.00 0.08 0.00 0.00 0.00 -0.10 0.08 9 1 0.52 0.00 0.00 0.58 0.00 0.00 0.00 -0.17 -0.56 10 1 -0.35 0.00 0.00 -0.35 0.00 0.00 0.00 0.29 0.13 7 8 9 A B B Frequencies -- 972.4067 977.1743 1080.3660 Red. masses -- 1.3605 1.3542 1.0952 Frc consts -- 0.7580 0.7618 0.7532 IR Inten -- 0.0000 70.0320 24.7527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 3 1 0.48 0.00 0.00 -0.51 0.00 0.00 0.22 0.00 0.00 4 1 0.50 0.00 0.00 -0.47 0.00 0.00 -0.35 0.00 0.00 5 6 -0.04 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 6 1 -0.01 0.00 0.00 0.03 0.00 0.00 -0.57 0.00 0.00 7 6 0.12 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.03 0.00 0.00 -0.57 0.00 0.00 9 1 -0.48 0.00 0.00 -0.51 0.00 0.00 0.22 0.00 0.00 10 1 -0.50 0.00 0.00 -0.47 0.00 0.00 -0.35 0.00 0.00 10 11 12 A A B Frequencies -- 1081.9182 1114.2833 1138.3793 Red. masses -- 1.1277 1.5067 1.5667 Frc consts -- 0.7777 1.1022 1.1963 IR Inten -- 0.0000 0.0024 9.8190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.07 0.00 -0.12 -0.02 2 6 -0.07 0.00 0.00 0.00 -0.10 -0.08 0.00 0.08 0.07 3 1 -0.18 0.00 0.00 0.00 0.02 -0.24 0.00 -0.15 0.49 4 1 0.28 0.00 0.00 0.00 -0.35 0.22 0.00 0.32 -0.18 5 6 0.07 0.00 0.00 0.00 0.10 -0.08 0.00 0.08 -0.07 6 1 0.62 0.00 0.00 0.00 -0.49 0.09 0.00 0.28 -0.03 7 6 0.00 0.00 0.00 0.00 -0.01 0.07 0.00 -0.12 0.02 8 1 -0.62 0.00 0.00 0.00 0.49 0.09 0.00 0.28 0.03 9 1 0.18 0.00 0.00 0.00 -0.02 -0.24 0.00 -0.15 -0.49 10 1 -0.28 0.00 0.00 0.00 0.35 0.22 0.00 0.32 0.18 13 14 15 B A B Frequencies -- 1340.3393 1388.0629 1483.2017 Red. masses -- 1.2861 1.2594 1.1557 Frc consts -- 1.3614 1.4296 1.4980 IR Inten -- 0.0460 0.7213 3.4656 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 -0.08 0.00 -0.01 0.03 2 6 0.00 -0.01 -0.06 0.00 0.02 0.07 0.00 -0.05 0.05 3 1 0.00 -0.02 0.10 0.00 0.01 -0.07 0.00 0.04 -0.47 4 1 0.00 -0.28 0.21 0.00 0.28 -0.20 0.00 0.39 -0.14 5 6 0.00 -0.01 0.06 0.00 -0.02 0.07 0.00 -0.05 -0.05 6 1 0.00 0.51 -0.31 0.00 -0.51 0.33 0.00 0.29 -0.10 7 6 0.00 0.00 -0.09 0.00 0.00 -0.08 0.00 -0.01 -0.03 8 1 0.00 0.51 0.31 0.00 0.51 0.33 0.00 0.29 0.10 9 1 0.00 -0.02 -0.10 0.00 -0.01 -0.07 0.00 0.04 0.47 10 1 0.00 -0.28 -0.21 0.00 -0.28 -0.20 0.00 0.39 0.14 16 17 18 A A B Frequencies -- 1521.1248 1724.9957 1749.1514 Red. masses -- 1.3038 4.3352 3.5038 Frc consts -- 1.7774 7.6003 6.3160 IR Inten -- 7.2408 1.7237 0.5700 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.16 -0.19 0.00 -0.13 0.18 2 6 0.00 0.11 -0.02 0.00 -0.25 0.16 0.00 0.15 -0.20 3 1 0.00 -0.05 0.52 0.00 0.15 0.29 0.00 -0.13 -0.29 4 1 0.00 -0.38 0.13 0.00 -0.45 0.02 0.00 0.33 0.03 5 6 0.00 -0.11 -0.02 0.00 0.25 0.16 0.00 0.15 0.20 6 1 0.00 -0.19 0.12 0.00 0.20 -0.02 0.00 -0.41 0.03 7 6 0.00 0.00 -0.04 0.00 -0.16 -0.19 0.00 -0.13 -0.18 8 1 0.00 0.19 0.12 0.00 -0.20 -0.02 0.00 -0.41 -0.03 9 1 0.00 0.05 0.52 0.00 -0.15 0.29 0.00 -0.13 0.29 10 1 0.00 0.38 0.13 0.00 0.45 0.02 0.00 0.33 -0.03 19 20 21 B A B Frequencies -- 3005.1969 3025.0697 3070.0405 Red. masses -- 1.0858 1.0899 1.0650 Frc consts -- 5.7777 5.8762 5.9142 IR Inten -- 14.8220 37.0448 4.5051 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.04 2 6 0.00 -0.02 -0.05 0.00 -0.03 -0.06 0.00 0.00 -0.01 3 1 0.00 -0.07 -0.01 0.00 -0.11 -0.01 0.00 0.46 0.04 4 1 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.20 -0.49 5 6 0.00 -0.02 0.05 0.00 0.03 -0.06 0.00 0.00 0.01 6 1 0.00 0.29 0.64 0.00 0.30 0.63 0.00 0.01 0.03 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.04 8 1 0.00 0.29 -0.64 0.00 -0.30 0.63 0.00 0.01 -0.03 9 1 0.00 -0.07 0.01 0.00 0.11 -0.01 0.00 0.46 -0.04 10 1 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.20 0.49 22 23 24 A B A Frequencies -- 3075.8009 3131.9880 3137.6211 Red. masses -- 1.0643 1.1149 1.1144 Frc consts -- 5.9322 6.4435 6.4636 IR Inten -- 6.0146 23.0011 12.4186 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.04 0.00 -0.06 -0.04 0.00 -0.06 -0.04 2 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 3 1 0.00 -0.49 -0.04 0.00 0.52 0.03 0.00 0.49 0.03 4 1 0.00 0.19 0.46 0.00 0.17 0.43 0.00 0.18 0.47 5 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 6 1 0.00 -0.04 -0.08 0.00 0.02 0.05 0.00 0.02 0.05 7 6 0.00 -0.03 -0.04 0.00 -0.06 0.04 0.00 0.06 -0.04 8 1 0.00 0.04 -0.08 0.00 0.02 -0.05 0.00 -0.02 0.05 9 1 0.00 0.49 -0.04 0.00 0.52 -0.03 0.00 -0.49 0.03 10 1 0.00 -0.19 0.46 0.00 0.17 -0.43 0.00 -0.18 0.47 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 86.83826 306.15243 392.99069 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.99742 0.28291 0.22040 Rotational constants (GHZ): 20.78279 5.89491 4.59233 Zero-point vibrational energy 223654.3 (Joules/Mol) 53.45466 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 189.72 493.35 850.96 854.46 1112.70 (Kelvin) 1354.62 1399.07 1405.93 1554.40 1556.64 1603.20 1637.87 1928.45 1997.11 2133.99 2188.56 2481.88 2516.64 4323.80 4352.40 4417.10 4425.39 4506.23 4514.33 Zero-point correction= 0.085185 (Hartree/Particle) Thermal correction to Energy= 0.089734 Thermal correction to Enthalpy= 0.090678 Thermal correction to Gibbs Free Energy= 0.059183 Sum of electronic and zero-point Energies= -155.899147 Sum of electronic and thermal Energies= -155.894599 Sum of electronic and thermal Enthalpies= -155.893655 Sum of electronic and thermal Free Energies= -155.925150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.309 15.084 66.286 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.484 Vibrational 54.531 9.122 5.918 Vibration 1 0.612 1.921 2.919 Vibration 2 0.722 1.590 1.199 Vibration 3 0.949 1.050 0.465 Vibration 4 0.952 1.045 0.460 Q Log10(Q) Ln(Q) Total Bot 0.599290D-27 -27.222363 -62.681808 Total V=0 0.912278D+12 11.960127 27.539211 Vib (Bot) 0.209746D-38 -38.678307 -89.060093 Vib (Bot) 1 0.154534D+01 0.189023 0.435242 Vib (Bot) 2 0.540522D+00 -0.267187 -0.615220 Vib (Bot) 3 0.254685D+00 -0.593997 -1.367729 Vib (Bot) 4 0.253013D+00 -0.596857 -1.374315 Vib (V=0) 0.319289D+01 0.504183 1.160925 Vib (V=0) 1 0.212421D+01 0.327198 0.753401 Vib (V=0) 2 0.123632D+01 0.092130 0.212138 Vib (V=0) 3 0.106113D+01 0.025768 0.059332 Vib (V=0) 4 0.106037D+01 0.025458 0.058619 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.182950D+05 4.262332 9.814382 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014807385 -0.008751319 -0.000000018 2 6 0.012021354 0.011221961 0.000000134 3 1 -0.007592463 0.000825145 -0.000000028 4 1 0.001271307 0.007353327 0.000000015 5 6 -0.012021354 0.011221961 -0.000000134 6 1 -0.001026256 -0.010649113 -0.000000022 7 6 -0.014807385 -0.008751319 0.000000018 8 1 0.001026256 -0.010649113 0.000000022 9 1 0.007592463 0.000825145 0.000000028 10 1 -0.001271307 0.007353327 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.014807385 RMS 0.007279013 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 --- 0.00096 0.01107 0.01807 0.02910 0.03577 Eigenvalues --- 0.05849 0.06843 0.07229 0.08012 0.09133 Eigenvalues --- 0.11436 0.14013 0.15210 0.16789 0.23107 Eigenvalues --- 0.24404 0.37908 0.48742 0.64729 0.81352 Eigenvalues --- 0.85342 0.95272 1.42421 1.48170 Angle between quadratic step and forces= 70.37 degrees. ClnCor: largest displacement from symmetrization is 1.61D-13 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 9. TrRot= 0.000000 -0.004131 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 2.84053 0.01481 0.00000 0.07340 0.07340 2.91393 Y1 -0.96336 -0.00875 0.00000 0.00691 0.00277 -0.96059 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.36954 0.01202 0.00000 0.01941 0.01941 1.38896 Y2 1.08635 0.01122 0.00000 -0.02116 -0.02529 1.06107 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 4.91041 -0.00759 0.00000 0.04557 0.04557 4.95598 Y3 -0.82747 0.00083 0.00000 0.07349 0.06936 -0.75810 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 2.09050 0.00127 0.00000 0.09992 0.09992 2.19042 Y4 -2.89724 0.00735 0.00000 0.01808 0.01395 -2.88329 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 X5 -1.36954 -0.01202 0.00000 -0.01941 -0.01941 -1.38896 Y5 1.08635 0.01122 0.00000 -0.02116 -0.02529 1.06107 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 2.23623 -0.00103 0.00000 0.02225 0.02225 2.25848 Y6 2.98676 -0.01065 0.00000 -0.05667 -0.06080 2.92596 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 X7 -2.84053 -0.01481 0.00000 -0.07340 -0.07340 -2.91393 Y7 -0.96336 -0.00875 0.00000 0.00691 0.00277 -0.96059 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -2.23623 0.00103 0.00000 -0.02225 -0.02225 -2.25848 Y8 2.98676 -0.01065 0.00000 -0.05667 -0.06080 2.92596 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 X9 -4.91041 0.00759 0.00000 -0.04557 -0.04557 -4.95598 Y9 -0.82747 0.00083 0.00000 0.07349 0.06936 -0.75810 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -2.09050 -0.00127 0.00000 -0.09992 -0.09992 -2.19042 Y10 -2.89724 0.00735 0.00000 0.01808 0.01395 -2.88329 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.014807 0.000450 NO RMS Force 0.007279 0.000300 NO Maximum Displacement 0.099920 0.001800 NO RMS Displacement 0.042949 0.001200 NO Predicted change in Energy=-1.577609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP74|Freq|RB3LYP|6-31G(d)|C4H6|ML4111|19-M ar-2014|0||# freq b3lyp/6-31g(d) geom=connectivity||cisbutadiene_freq_ 631g||0,1|C,1.503144,-0.509788,0.|C,0.724732,0.574873,0.|H,2.598476,-0 .437876,0.000001|H,1.106245,-1.533155,-0.000001|C,-0.724732,0.574873,0 .0000000667|H,1.18336,1.580524,0.000001|C,-1.503144,-0.509788,0.000000 0667|H,-1.18336,1.580524,-0.0000009333|H,-2.598476,-0.437876,-0.000000 9333|H,-1.106245,-1.533155,0.0000010667||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-155.9843329|RMSD=2.083e-009|RMSF=7.279e-003|ZeroPoint=0.0851 854|Thermal=0.0897339|Dipole=0.,0.0281145,0.|DipoleDeriv=-0.0729286,0. 0520354,0.0000004,0.0859348,0.026632,0.0000003,0.0000005,0.0000001,-0. 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158109,-0.02139106,0.00000003,-0.00013110,0.00010666,0.,0.08749059,-0. 28033595,0.00000023,-0.00318840,-0.00213690,0.,-0.00031334,0.00035493, 0.,-0.09746970,0.30095121,0.,0.00000001,0.00052965,0.00000001,-0.00000 001,-0.00767736,0.,0.,-0.00032720,0.,0.,0.00136915,-0.00000002,-0.0000 0001,0.00499941,0.,0.,-0.00008954,-0.00000010,0.00000025,-0.03834172,0 .,0.,0.01218753,0.,0.00000002,0.00295748,0.00000012,-0.00000026,0.0243 9260||-0.01480739,0.00875132,0.00000002,-0.01202135,-0.01122196,-0.000 00013,0.00759246,-0.00082514,0.00000003,-0.00127131,-0.00735333,-0.000 00001,0.01202135,-0.01122196,0.00000013,0.00102626,0.01064911,0.000000 02,0.01480739,0.00875132,-0.00000002,-0.00102626,0.01064911,-0.0000000 2,-0.00759246,-0.00082514,-0.00000003,0.00127131,-0.00735333,0.0000000 1|||@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 4 minutes 45.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 13:45:37 2014.