Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6360. 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 14-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cis butadiene opt imised DFT ylc - Copy.chk Default route: MaxDisk=10GB ----------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity int=ultrafine ----------------------------------------------------- 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=-5,75=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.54377 -0.49346 0.07499 C 0.72827 0.55429 -0.09975 H 2.61102 -0.41857 -0.11246 H 1.17489 -1.4555 0.42203 C -0.72827 0.55427 0.09981 H 1.16362 1.50918 -0.39636 C -1.54376 -0.49347 -0.07503 H -1.16367 1.5092 0.39624 H -2.61104 -0.41855 0.11226 H -1.17483 -1.45555 -0.42188 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 1.543768 -0.493458 0.074995 2 6 0 0.728265 0.554287 -0.099754 3 1 0 2.611017 -0.418568 -0.112460 4 1 0 1.174894 -1.455496 0.422033 5 6 0 -0.728270 0.554270 0.099813 6 1 0 1.163622 1.509177 -0.396355 7 6 0 -1.543763 -0.493467 -0.075027 8 1 0 -1.163666 1.509197 0.396238 9 1 0 -2.611040 -0.418555 0.112260 10 1 0 -1.174835 -1.455553 -0.421876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339161 0.000000 3 H 1.086172 2.119284 0.000000 4 H 1.087207 2.123904 1.850230 0.000000 5 C 2.502100 1.470143 3.484582 2.786578 0.000000 6 H 2.092183 1.090561 2.427293 3.075577 2.176530 7 C 3.091173 2.502102 4.155624 2.926374 1.339161 8 H 3.382901 2.176526 4.268874 3.776100 1.090561 9 H 4.155650 3.484585 5.226890 3.937576 2.119285 10 H 2.926313 2.786577 3.937481 2.496680 2.123905 6 7 8 9 10 6 H 0.000000 7 C 3.382864 0.000000 8 H 2.458551 2.092183 0.000000 9 H 4.268831 1.086172 2.427296 0.000000 10 H 3.776064 1.087208 3.075578 1.850230 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543768 -0.493458 0.074995 2 6 0 0.728265 0.554287 -0.099754 3 1 0 2.611017 -0.418568 -0.112460 4 1 0 1.174894 -1.455496 0.422033 5 6 0 -0.728270 0.554270 0.099813 6 1 0 1.163622 1.509177 -0.396355 7 6 0 -1.543763 -0.493467 -0.075027 8 1 0 -1.163666 1.509197 0.396238 9 1 0 -2.611040 -0.418555 0.112260 10 1 0 -1.174835 -1.455553 -0.421876 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5109401 5.5995138 4.5283093 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6025050057 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+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= 3.42D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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. Keep R1 ints in memory in canonical form, NReq=4386074. 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) = -155.986485535 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0103 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 canonical form, NReq=4351639. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.59D-15 3.03D-09 XBig12= 7.12D+01 7.31D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.59D-15 3.03D-09 XBig12= 5.31D+00 6.58D-01. 30 vectors produced by pass 2 Test12= 2.59D-15 3.03D-09 XBig12= 4.45D-02 6.12D-02. 30 vectors produced by pass 3 Test12= 2.59D-15 3.03D-09 XBig12= 5.67D-05 1.59D-03. 30 vectors produced by pass 4 Test12= 2.59D-15 3.03D-09 XBig12= 3.37D-08 3.58D-05. 10 vectors produced by pass 5 Test12= 2.59D-15 3.03D-09 XBig12= 1.81D-11 9.27D-07. 3 vectors produced by pass 6 Test12= 2.59D-15 3.03D-09 XBig12= 9.15D-15 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 163 with 33 vectors. Isotropic polarizability for W= 0.000000 41.12 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19209 -10.19177 -10.18238 -10.18237 -0.79919 Alpha occ. eigenvalues -- -0.72407 -0.61593 -0.52767 -0.48630 -0.43322 Alpha occ. eigenvalues -- -0.42104 -0.36651 -0.34620 -0.30644 -0.23117 Alpha virt. eigenvalues -- -0.02278 0.07811 0.10962 0.12619 0.15051 Alpha virt. eigenvalues -- 0.17856 0.19163 0.21237 0.31487 0.33945 Alpha virt. eigenvalues -- 0.40625 0.47812 0.53657 0.53661 0.57675 Alpha virt. eigenvalues -- 0.58838 0.63468 0.65098 0.67629 0.68810 Alpha virt. eigenvalues -- 0.68898 0.83964 0.85451 0.87346 0.89352 Alpha virt. eigenvalues -- 0.93732 0.95486 0.96274 0.96998 1.08794 Alpha virt. eigenvalues -- 1.16185 1.23195 1.26396 1.50615 1.50675 Alpha virt. eigenvalues -- 1.51683 1.65530 1.75904 1.78410 1.90276 Alpha virt. eigenvalues -- 1.96175 2.00437 2.10565 2.12767 2.21906 Alpha virt. eigenvalues -- 2.25633 2.33149 2.48107 2.51905 2.58998 Alpha virt. eigenvalues -- 2.67215 2.84720 3.04563 4.08056 4.13619 Alpha virt. eigenvalues -- 4.21524 4.45696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035240 0.662840 0.363221 0.367149 -0.039512 -0.052215 2 C 0.662840 4.771801 -0.023071 -0.033876 0.436583 0.362330 3 H 0.363221 -0.023071 0.562639 -0.042045 0.004694 -0.007758 4 H 0.367149 -0.033876 -0.042045 0.563140 -0.011211 0.006014 5 C -0.039512 0.436583 0.004694 -0.011211 4.771803 -0.045749 6 H -0.052215 0.362330 -0.007758 0.006014 -0.045749 0.606066 7 C -0.016955 -0.039511 0.000121 0.005611 0.662844 0.005274 8 H 0.005274 -0.045749 -0.000172 0.000079 0.362328 -0.004006 9 H 0.000121 0.004695 0.000002 -0.000117 -0.023073 -0.000172 10 H 0.005612 -0.011212 -0.000117 0.002270 -0.033874 0.000079 7 8 9 10 1 C -0.016955 0.005274 0.000121 0.005612 2 C -0.039511 -0.045749 0.004695 -0.011212 3 H 0.000121 -0.000172 0.000002 -0.000117 4 H 0.005611 0.000079 -0.000117 0.002270 5 C 0.662844 0.362328 -0.023073 -0.033874 6 H 0.005274 -0.004006 -0.000172 0.000079 7 C 5.035234 -0.052216 0.363222 0.367148 8 H -0.052216 0.606072 -0.007758 0.006014 9 H 0.363222 -0.007758 0.562639 -0.042045 10 H 0.367148 0.006014 -0.042045 0.563140 Mulliken charges: 1 1 C -0.330777 2 C -0.084830 3 H 0.142484 4 H 0.142986 5 C -0.084833 6 H 0.130138 7 C -0.330771 8 H 0.130133 9 H 0.142485 10 H 0.142985 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045307 2 C 0.045308 5 C 0.045300 7 C -0.045300 APT charges: 1 1 C -0.106198 2 C 0.057845 3 H 0.025375 4 H 0.028013 5 C 0.057845 6 H -0.005036 7 C -0.106195 8 H -0.005040 9 H 0.025377 10 H 0.028014 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.052809 2 C 0.052809 5 C 0.052805 7 C -0.052804 Electronic spatial extent (au): = 306.8622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1207 Z= -0.0001 Tot= 0.1207 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9286 YY= -22.7860 ZZ= -27.4357 XY= -0.0001 XZ= -0.6603 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4549 YY= 1.5974 ZZ= -3.0523 XY= -0.0001 XZ= -0.6603 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 0.6246 ZZZ= -0.0001 XYY= -0.0001 XXY= -0.3842 XXZ= -0.0010 XZZ= 0.0003 YZZ= 0.1370 YYZ= 0.0000 XYZ= -1.5599 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.1883 YYYY= -93.0189 ZZZZ= -32.8529 XXXY= -0.0005 XXXZ= -5.2771 YYYX= -0.0001 YYYZ= -0.0008 ZZZX= -0.4593 ZZZY= -0.0004 XXYY= -63.4223 XXZZ= -58.5236 YYZZ= -22.0051 XXYZ= -0.0003 YYXZ= -0.2275 ZZXY= -0.0001 N-N= 1.046025050057D+02 E-N=-5.696627587440D+02 KE= 1.543939054572D+02 Exact polarizability: 60.689 0.000 44.668 -0.712 0.000 18.000 Approx polarizability: 87.293 -0.001 70.217 0.976 0.001 24.993 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1673 0.0002 0.0007 0.0011 4.1136 7.6439 Low frequencies --- 155.5556 275.1932 478.6187 Diagonal vibrational polarizability: 0.8534530 0.6520646 3.7996745 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 -- 155.5556 275.1932 478.6187 Red. masses -- 1.5225 2.5151 1.3420 Frc consts -- 0.0217 0.1122 0.1811 IR Inten -- 0.1284 0.0016 10.3936 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.08 0.23 0.07 0.01 -0.04 0.02 0.04 2 6 -0.02 -0.03 -0.12 0.01 -0.10 0.02 0.05 0.06 -0.08 3 1 -0.02 -0.04 -0.11 0.22 0.37 0.05 0.04 -0.03 0.48 4 1 0.05 0.15 0.45 0.47 -0.05 -0.07 -0.25 -0.01 -0.27 5 6 0.02 -0.03 0.12 -0.01 -0.10 -0.02 0.05 -0.06 -0.08 6 1 -0.08 -0.10 -0.47 -0.11 -0.03 0.07 0.09 0.15 0.28 7 6 -0.01 0.03 -0.08 -0.23 0.07 -0.01 -0.04 -0.02 0.04 8 1 0.08 -0.10 0.47 0.11 -0.03 -0.07 0.09 -0.15 0.28 9 1 0.02 -0.04 0.11 -0.22 0.37 -0.05 0.04 0.03 0.48 10 1 -0.05 0.15 -0.45 -0.47 -0.05 0.07 -0.25 0.01 -0.27 4 5 6 A A A Frequencies -- 613.8079 757.4592 892.3269 Red. masses -- 1.7480 1.6657 2.0713 Frc consts -- 0.3880 0.5631 0.9717 IR Inten -- 5.1634 2.7789 0.4121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.02 0.02 -0.02 -0.01 0.14 -0.03 0.00 2 6 0.09 0.14 0.04 0.03 0.03 0.16 0.16 0.06 -0.03 3 1 -0.07 -0.37 -0.27 -0.07 -0.10 -0.58 0.19 -0.53 0.09 4 1 -0.33 0.22 0.20 0.14 0.04 0.28 -0.29 0.10 -0.08 5 6 0.09 -0.14 0.04 -0.03 0.03 -0.16 -0.16 0.06 0.03 6 1 -0.05 0.12 -0.19 0.06 -0.07 -0.11 0.11 0.06 -0.09 7 6 -0.05 -0.04 -0.02 -0.02 -0.02 0.01 -0.14 -0.03 0.00 8 1 -0.05 -0.12 -0.19 -0.06 -0.07 0.11 -0.11 0.06 0.09 9 1 -0.07 0.37 -0.27 0.07 -0.10 0.58 -0.19 -0.53 -0.09 10 1 -0.33 -0.22 0.20 -0.14 0.04 -0.28 0.29 0.10 0.08 7 8 9 A A A Frequencies -- 934.4174 935.3207 1025.6311 Red. masses -- 1.3982 1.3599 1.1107 Frc consts -- 0.7193 0.7009 0.6884 IR Inten -- 3.8344 69.9477 1.1495 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.12 0.02 0.03 0.11 0.02 0.01 0.00 2 6 -0.02 -0.02 -0.05 -0.01 -0.01 -0.04 -0.03 -0.02 -0.05 3 1 -0.09 -0.09 -0.45 -0.08 -0.12 -0.47 0.00 -0.15 -0.18 4 1 -0.06 -0.16 -0.48 -0.06 -0.14 -0.46 -0.05 0.14 0.29 5 6 0.02 -0.02 0.05 -0.01 0.01 -0.04 0.03 -0.02 0.05 6 1 -0.01 0.00 0.03 0.01 0.01 0.04 -0.04 0.17 0.55 7 6 0.00 0.04 -0.12 0.02 -0.03 0.11 -0.02 0.01 0.00 8 1 0.01 0.00 -0.03 0.01 -0.01 0.04 0.04 0.17 -0.55 9 1 0.09 -0.09 0.45 -0.08 0.12 -0.48 0.00 -0.15 0.18 10 1 0.06 -0.16 0.48 -0.06 0.14 -0.46 0.05 0.14 -0.29 10 11 12 A A A Frequencies -- 1037.2787 1076.3738 1114.9986 Red. masses -- 1.0856 1.4676 1.5898 Frc consts -- 0.6882 1.0018 1.1645 IR Inten -- 25.1793 0.0207 6.0228 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.06 -0.02 -0.12 -0.01 0.02 2 6 0.01 0.01 0.06 -0.08 -0.06 0.08 0.08 0.07 0.00 3 1 0.04 0.04 0.23 0.05 -0.22 0.06 -0.17 0.46 -0.12 4 1 -0.07 -0.09 -0.34 -0.33 0.17 -0.08 0.30 -0.17 0.00 5 6 0.01 -0.01 0.06 0.08 -0.06 -0.08 0.08 -0.07 0.00 6 1 -0.11 -0.12 -0.53 -0.51 0.06 -0.14 0.29 -0.05 -0.08 7 6 0.01 0.00 0.00 -0.02 0.06 0.02 -0.12 0.01 0.02 8 1 -0.11 0.12 -0.53 0.51 0.06 0.14 0.29 0.05 -0.08 9 1 0.04 -0.04 0.23 -0.05 -0.22 -0.06 -0.17 -0.46 -0.12 10 1 -0.07 0.09 -0.34 0.33 0.17 0.08 0.30 0.17 0.00 13 14 15 A A A Frequencies -- 1324.0075 1358.4643 1458.0635 Red. masses -- 1.2772 1.2933 1.1605 Frc consts -- 1.3192 1.4062 1.4536 IR Inten -- 0.3589 0.1240 1.2595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.02 -0.01 -0.08 0.02 -0.01 0.03 -0.01 2 6 -0.02 -0.06 0.03 0.03 0.07 -0.02 -0.05 0.06 0.00 3 1 -0.01 0.05 -0.02 0.00 -0.04 0.01 0.06 -0.46 0.12 4 1 -0.27 0.20 -0.02 0.29 -0.20 0.01 0.40 -0.15 -0.02 5 6 -0.02 0.06 0.03 -0.03 0.07 0.02 -0.05 -0.06 0.00 6 1 0.52 -0.32 0.00 -0.51 0.33 -0.02 0.26 -0.09 -0.02 7 6 0.00 -0.09 -0.02 0.01 -0.08 -0.02 -0.01 -0.03 -0.01 8 1 0.52 0.32 0.00 0.51 0.33 0.02 0.26 0.09 -0.02 9 1 -0.01 -0.05 -0.02 0.00 -0.04 -0.01 0.06 0.46 0.12 10 1 -0.27 -0.20 -0.02 -0.29 -0.20 -0.01 0.40 0.15 -0.02 16 17 18 A A A Frequencies -- 1485.8488 1695.8085 1720.1779 Red. masses -- 1.2729 4.7525 3.7014 Frc consts -- 1.6558 8.0525 6.4531 IR Inten -- 6.4882 1.6694 2.0694 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.18 -0.20 0.03 -0.15 0.18 -0.03 2 6 0.10 -0.03 0.00 -0.26 0.17 -0.02 0.16 -0.20 0.02 3 1 -0.07 0.51 -0.14 0.15 0.29 -0.07 -0.12 -0.29 0.12 4 1 -0.39 0.14 0.03 -0.43 0.00 0.01 0.34 0.01 -0.06 5 6 -0.10 -0.03 0.00 0.26 0.17 0.02 0.16 0.20 0.02 6 1 -0.16 0.10 0.01 0.18 -0.02 -0.07 -0.38 0.03 0.06 7 6 0.00 -0.03 -0.01 -0.18 -0.20 -0.03 -0.15 -0.18 -0.03 8 1 0.16 0.10 -0.01 -0.18 -0.02 0.07 -0.38 -0.03 0.06 9 1 0.07 0.51 0.14 -0.15 0.29 0.07 -0.12 0.29 0.12 10 1 0.39 0.14 -0.03 0.43 0.00 -0.01 0.34 -0.01 -0.06 19 20 21 A A A Frequencies -- 3140.9619 3153.8263 3164.8055 Red. masses -- 1.0843 1.0792 1.0626 Frc consts -- 6.3027 6.3245 6.2707 IR Inten -- 12.5976 35.8456 6.6370 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 0.04 -0.01 2 6 -0.02 -0.05 0.02 -0.02 -0.05 0.01 0.00 -0.01 0.00 3 1 -0.11 -0.01 0.02 -0.24 -0.02 0.04 0.44 0.04 -0.08 4 1 0.01 0.02 -0.01 0.06 0.16 -0.06 -0.19 -0.47 0.17 5 6 -0.02 0.05 0.02 0.02 -0.05 -0.01 0.00 0.01 0.00 6 1 0.28 0.61 -0.19 0.26 0.55 -0.17 0.03 0.08 -0.02 7 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.04 -0.01 8 1 0.28 -0.61 -0.19 -0.26 0.55 0.17 0.03 -0.08 -0.02 9 1 -0.11 0.01 0.02 0.24 -0.02 -0.04 0.44 -0.04 -0.08 10 1 0.01 -0.02 -0.01 -0.06 0.16 0.06 -0.19 0.47 0.17 22 23 24 A A A Frequencies -- 3168.9530 3245.0017 3247.2893 Red. masses -- 1.0696 1.1162 1.1165 Frc consts -- 6.3288 6.9252 6.9369 IR Inten -- 0.1533 23.0705 8.7875 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 -0.06 -0.04 0.02 -0.06 -0.04 0.02 2 6 0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 3 1 -0.40 -0.04 0.07 0.52 0.03 -0.09 0.52 0.03 -0.09 4 1 0.18 0.44 -0.16 0.15 0.40 -0.14 0.15 0.41 -0.15 5 6 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 -0.12 -0.25 0.08 0.03 0.06 -0.02 0.03 0.06 -0.02 7 6 -0.02 -0.04 -0.01 -0.06 0.04 0.02 0.06 -0.04 -0.02 8 1 0.12 -0.25 -0.08 0.03 -0.06 -0.02 -0.03 0.06 0.02 9 1 0.40 -0.04 -0.07 0.52 -0.03 -0.09 -0.52 0.03 0.09 10 1 -0.18 0.44 0.16 0.15 -0.40 -0.14 -0.15 0.41 0.15 ------------------- - 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 -- 83.89876 322.30320 398.54636 X 0.99998 0.00000 -0.00583 Y 0.00000 1.00000 -0.00001 Z 0.00583 0.00001 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03236 0.26873 0.21732 Rotational constants (GHZ): 21.51094 5.59951 4.52831 Zero-point vibrational energy 224061.7 (Joules/Mol) 53.55203 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.81 395.94 688.62 883.13 1089.81 (Kelvin) 1283.86 1344.42 1345.72 1475.65 1492.41 1548.66 1604.23 1904.95 1954.52 2097.83 2137.80 2439.89 2474.95 4519.14 4537.65 4553.44 4559.41 4668.83 4672.12 Zero-point correction= 0.085341 (Hartree/Particle) Thermal correction to Energy= 0.090044 Thermal correction to Enthalpy= 0.090988 Thermal correction to Gibbs Free Energy= 0.058637 Sum of electronic and zero-point Energies= -155.901145 Sum of electronic and thermal Energies= -155.896442 Sum of electronic and thermal Enthalpies= -155.895497 Sum of electronic and thermal Free Energies= -155.927849 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.503 15.772 68.089 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.892 Vibrational 54.726 9.810 6.313 Vibration 1 0.620 1.896 2.603 Vibration 2 0.677 1.719 1.563 Vibration 3 0.835 1.297 0.714 Vibration 4 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.106916D-26 -26.970959 -62.102928 Total V=0 0.191825D+13 12.282905 28.282433 Vib (Bot) 0.184218D-38 -38.734667 -89.189866 Vib (Bot) 1 0.130139D+01 0.114407 0.263432 Vib (Bot) 2 0.700403D+00 -0.154652 -0.356100 Vib (Bot) 3 0.349850D+00 -0.456119 -1.050252 Vib (Bot) 4 0.239807D+00 -0.620138 -1.427920 Vib (V=0) 0.330519D+01 0.519197 1.195495 Vib (V=0) 1 0.189414D+01 0.277411 0.638762 Vib (V=0) 2 0.136056D+01 0.133718 0.307897 Vib (V=0) 3 0.111024D+01 0.045417 0.104578 Vib (V=0) 4 0.105453D+01 0.023060 0.053099 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.371617D+05 4.570096 10.523035 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016005 0.000004583 0.000003853 2 6 -0.000001540 -0.000006210 0.000002375 3 1 -0.000000977 0.000002966 -0.000001469 4 1 -0.000032302 -0.000009638 -0.000005947 5 6 0.000000182 0.000004643 -0.000013926 6 1 0.000001317 0.000004406 -0.000002832 7 6 -0.000013062 0.000001113 0.000007118 8 1 -0.000002425 0.000003123 0.000006412 9 1 0.000001355 0.000002801 0.000003480 10 1 0.000031446 -0.000007787 0.000000936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032302 RMS 0.000010195 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 --- 0.00139 0.00701 0.01346 0.02859 0.03368 Eigenvalues --- 0.05248 0.05878 0.07425 0.07498 0.08554 Eigenvalues --- 0.11446 0.12891 0.15586 0.17372 0.22838 Eigenvalues --- 0.24835 0.39715 0.50832 0.69182 0.82879 Eigenvalues --- 0.90687 0.97860 1.40791 1.46167 Angle between quadratic step and forces= 66.67 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000073 -0.000015 0.000000 0.000023 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.91730 0.00002 0.00000 -0.00067 -0.00066 2.91664 Y1 -0.93250 0.00000 0.00000 -0.00024 -0.00016 -0.93266 Z1 0.14172 0.00000 0.00000 -0.00048 -0.00056 0.14116 X2 1.37622 0.00000 0.00000 0.00007 0.00006 1.37628 Y2 1.04745 -0.00001 0.00000 0.00049 0.00056 1.04801 Z2 -0.18851 0.00000 0.00000 0.00038 0.00034 -0.18817 X3 4.93411 0.00000 0.00000 -0.00049 -0.00049 4.93361 Y3 -0.79098 0.00000 0.00000 -0.00081 -0.00074 -0.79172 Z3 -0.21252 0.00000 0.00000 0.00039 0.00025 -0.21226 X4 2.22023 -0.00003 0.00000 -0.00201 -0.00199 2.21824 Y4 -2.75049 -0.00001 0.00000 -0.00048 -0.00040 -2.75089 Z4 0.79753 -0.00001 0.00000 -0.00243 -0.00249 0.79503 X5 -1.37623 0.00000 0.00000 -0.00007 -0.00007 -1.37630 Y5 1.04742 0.00000 0.00000 0.00051 0.00058 1.04800 Z5 0.18862 -0.00001 0.00000 -0.00056 -0.00054 0.18808 X6 2.19893 0.00000 0.00000 0.00064 0.00062 2.19954 Y6 2.85193 0.00000 0.00000 0.00070 0.00077 2.85270 Z6 -0.74900 0.00000 0.00000 0.00190 0.00183 -0.74717 X7 -2.91729 -0.00001 0.00000 0.00066 0.00066 -2.91663 Y7 -0.93252 0.00000 0.00000 -0.00026 -0.00018 -0.93270 Z7 -0.14178 0.00001 0.00000 0.00055 0.00060 -0.14118 X8 -2.19901 0.00000 0.00000 -0.00059 -0.00057 -2.19958 Y8 2.85197 0.00000 0.00000 0.00066 0.00074 2.85271 Z8 0.74878 0.00001 0.00000 -0.00181 -0.00177 0.74701 X9 -4.93415 0.00000 0.00000 0.00054 0.00054 -4.93361 Y9 -0.79095 0.00000 0.00000 -0.00088 -0.00081 -0.79176 Z9 0.21214 0.00000 0.00000 0.00000 0.00010 0.21224 X10 -2.22012 0.00003 0.00000 0.00192 0.00191 -2.21821 Y10 -2.75060 -0.00001 0.00000 -0.00042 -0.00035 -2.75094 Z10 -0.79723 0.00000 0.00000 0.00221 0.00225 -0.79498 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002494 0.001800 NO RMS Displacement 0.001033 0.001200 YES Predicted change in Energy=-6.259652D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-139|Freq|RB3LYP|6-31G(d)|C4H6|YLC11|14-Mar- 2014|0||# freq b3lyp/6-31g(d) geom=connectivity int=ultrafine||Title C ard Required||0,1|C,1.54376776,-0.49345777,0.07499481|C,0.72826541,0.5 5428734,-0.09975367|H,2.61101743,-0.41856756,-0.11245959|H,1.17489447, -1.45549586,0.42203263|C,-0.72826958,0.55427044,0.0998131|H,1.16362204 ,1.50917742,-0.39635539|C,-1.5437625,-0.49346726,-0.07502734|H,-1.1636 6563,1.50919736,0.39623762|H,-2.61104007,-0.41855494,0.11225976|H,-1.1 748348,-1.45555295,-0.42187638||Version=EM64W-G09RevD.01|State=1-A|HF= -155.9864855|RMSD=9.614e-009|RMSF=1.020e-005|ZeroPoint=0.0853406|Therm al=0.0900439|Dipole=-0.00001,0.0474683,-0.0000292|DipoleDeriv=-0.06874 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THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 14 14:26:13 2014.