Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3316. 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 30-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\cisbutadieneopt1-6- 31g-freq.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 0. 1.54684 -0.50321 C 0. 0.73573 0.5632 C 0. -0.73573 0.5632 H 0. 1.19369 1.55193 C 0. -1.54684 -0.50321 H 0. -1.19369 1.55193 H 0. -2.62663 -0.38836 H 0. -1.17125 -1.52354 H 0. 2.62663 -0.38836 H 0. 1.17125 -1.52354 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 1.546837 -0.503210 2 6 0 0.000000 0.735733 0.563205 3 6 0 0.000000 -0.735733 0.563205 4 1 0 0.000000 1.193692 1.551931 5 6 0 0.000000 -1.546837 -0.503210 6 1 0 0.000000 -1.193692 1.551931 7 1 0 0.000000 -2.626627 -0.388356 8 1 0 0.000000 -1.171247 -1.523542 9 1 0 0.000000 2.626627 -0.388356 10 1 0 0.000000 1.171247 -1.523542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339825 0.000000 3 C 2.519398 1.471466 0.000000 4 H 2.085262 1.089635 2.168008 0.000000 5 C 3.093674 2.519398 1.339825 3.425508 0.000000 6 H 3.425508 2.168008 1.089635 2.387384 2.085262 7 H 4.175044 3.494414 2.116824 4.284804 1.085881 8 H 2.903284 2.826851 2.131709 3.879622 1.087264 9 H 1.085881 2.116824 3.494414 2.412056 4.175044 10 H 1.087264 2.131709 2.826851 3.075554 2.903284 6 7 8 9 10 6 H 0.000000 7 H 2.412056 0.000000 8 H 3.075554 1.845746 0.000000 9 H 4.284804 5.253253 3.963899 0.000000 10 H 3.879622 3.963899 2.342494 1.845746 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 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 1.546837 -0.503210 2 6 0 0.000000 0.735733 0.563205 3 6 0 0.000000 -0.735733 0.563205 4 1 0 0.000000 1.193692 1.551931 5 6 0 0.000000 -1.546837 -0.503210 6 1 0 0.000000 -1.193692 1.551931 7 1 0 0.000000 -2.626627 -0.388356 8 1 0 0.000000 -1.171247 -1.523542 9 1 0 0.000000 2.626627 -0.388356 10 1 0 0.000000 1.171247 -1.523542 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4890257 5.6178375 4.4535531 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4504999354 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= 2.87D-03 NBF= 28 8 8 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 8 28 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=4448754. 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) = -155.985951196 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 symmetry-blocked form, NReq=4417848. 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= 8.03D+01 7.96D+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= 1.07D+01 9.64D-01. 18 vectors produced by pass 2 Test12= 4.75D-15 5.56D-09 XBig12= 1.15D-01 1.18D-01. 18 vectors produced by pass 3 Test12= 4.75D-15 5.56D-09 XBig12= 6.27D-04 8.04D-03. 18 vectors produced by pass 4 Test12= 4.75D-15 5.56D-09 XBig12= 6.99D-07 1.79D-04. 16 vectors produced by pass 5 Test12= 4.75D-15 5.56D-09 XBig12= 5.36D-10 4.74D-06. 3 vectors produced by pass 6 Test12= 4.75D-15 5.56D-09 XBig12= 3.88D-13 1.36D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 109 with 18 vectors. Isotropic polarizability for W= 0.000000 41.21 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 (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19201 -10.19170 -10.18281 -10.18281 -0.79825 Alpha occ. eigenvalues -- -0.72473 -0.61822 -0.52665 -0.48753 -0.43660 Alpha occ. eigenvalues -- -0.41614 -0.35981 -0.34781 -0.31708 -0.22735 Alpha virt. eigenvalues -- -0.03012 0.09643 0.10085 0.11473 0.15316 Alpha virt. eigenvalues -- 0.19203 0.20160 0.21004 0.30625 0.34060 Alpha virt. eigenvalues -- 0.43260 0.46725 0.52743 0.53218 0.58672 Alpha virt. eigenvalues -- 0.59540 0.62693 0.64101 0.67725 0.68961 Alpha virt. eigenvalues -- 0.69325 0.83372 0.86037 0.88102 0.89353 Alpha virt. eigenvalues -- 0.93026 0.95614 0.98679 1.05505 1.07750 Alpha virt. eigenvalues -- 1.18330 1.23833 1.34038 1.45807 1.48267 Alpha virt. eigenvalues -- 1.52120 1.65586 1.75247 1.77705 1.87988 Alpha virt. eigenvalues -- 1.96080 2.00783 2.10507 2.16320 2.21973 Alpha virt. eigenvalues -- 2.25188 2.27882 2.54175 2.54998 2.55380 Alpha virt. eigenvalues -- 2.62132 2.86570 3.07927 4.06619 4.14860 Alpha virt. eigenvalues -- 4.20068 4.48261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057230 0.653736 -0.038767 -0.057723 -0.021285 0.006464 2 C 0.653736 4.752946 0.448121 0.364296 -0.038767 -0.043443 3 C -0.038767 0.448121 4.752946 -0.043443 0.653736 0.364296 4 H -0.057723 0.364296 -0.043443 0.612870 0.006464 -0.006886 5 C -0.021285 -0.038767 0.653736 0.006464 5.057230 -0.057723 6 H 0.006464 -0.043443 0.364296 -0.006886 -0.057723 0.612870 7 H 0.000081 0.004446 -0.020403 -0.000167 0.364730 -0.008376 8 H 0.005192 -0.012456 -0.030957 0.000017 0.364826 0.006018 9 H 0.364730 -0.020403 0.004446 -0.008376 0.000081 -0.000167 10 H 0.364826 -0.030957 -0.012456 0.006018 0.005192 0.000017 7 8 9 10 1 C 0.000081 0.005192 0.364730 0.364826 2 C 0.004446 -0.012456 -0.020403 -0.030957 3 C -0.020403 -0.030957 0.004446 -0.012456 4 H -0.000167 0.000017 -0.008376 0.006018 5 C 0.364730 0.364826 0.000081 0.005192 6 H -0.008376 0.006018 -0.000167 0.000017 7 H 0.558584 -0.043115 0.000001 -0.000102 8 H -0.043115 0.566538 -0.000102 0.003286 9 H 0.000001 -0.000102 0.558584 -0.043115 10 H -0.000102 0.003286 -0.043115 0.566538 Mulliken charges: 1 1 C -0.334484 2 C -0.077519 3 C -0.077519 4 H 0.126930 5 C -0.334484 6 H 0.126930 7 H 0.144320 8 H 0.140753 9 H 0.144320 10 H 0.140753 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049410 2 C 0.049410 3 C 0.049410 5 C -0.049410 APT charges: 1 1 C -0.114681 2 C 0.066551 3 C 0.066551 4 H -0.005279 5 C -0.114681 6 H -0.005279 7 H 0.026660 8 H 0.026748 9 H 0.026660 10 H 0.026748 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.061273 2 C 0.061273 3 C 0.061273 5 C -0.061273 Electronic spatial extent (au): = 308.6268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0850 Tot= 0.0850 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9018 YY= -22.7357 ZZ= -22.4597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5361 YY= 1.6300 ZZ= 1.9060 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2952 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2104 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1072 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.9106 YYYY= -264.1766 ZZZZ= -95.2404 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.1172 XXZZ= -23.0037 YYZZ= -64.1041 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.044504999354D+02 E-N=-5.693511713707D+02 KE= 1.543943056422D+02 Symmetry A1 KE= 7.614264107655D+01 Symmetry A2 KE= 2.260768281533D+00 Symmetry B1 KE= 1.970335878463D+00 Symmetry B2 KE= 7.402056040569D+01 Exact polarizability: 15.435 0.000 62.387 0.000 0.000 45.817 Approx polarizability: 21.396 0.000 91.709 0.000 0.000 71.478 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 --- -125.7457 -8.7738 -3.7286 -2.6942 -0.0007 -0.0005 Low frequencies --- 0.0008 295.2644 518.0623 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.9475040 0.7657623 0.2509694 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 A2 A1 B1 Frequencies -- -125.7454 295.2644 518.0623 Red. masses -- 1.4350 2.5594 1.1878 Frc consts -- 0.0134 0.1315 0.1878 IR Inten -- 0.0000 0.0153 11.2095 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.24 0.07 -0.04 0.00 0.00 2 6 -0.12 0.00 0.00 0.00 0.00 -0.10 0.08 0.00 0.00 3 6 0.12 0.00 0.00 0.00 0.00 -0.10 0.08 0.00 0.00 4 1 -0.46 0.00 0.00 0.00 -0.12 -0.04 -0.32 0.00 0.00 5 6 -0.08 0.00 0.00 0.00 -0.24 0.07 -0.04 0.00 0.00 6 1 0.46 0.00 0.00 0.00 0.12 -0.04 -0.32 0.00 0.00 7 1 0.16 0.00 0.00 0.00 -0.21 0.36 -0.53 0.00 0.00 8 1 -0.49 0.00 0.00 0.00 -0.49 -0.02 0.33 0.00 0.00 9 1 -0.16 0.00 0.00 0.00 0.21 0.36 -0.53 0.00 0.00 10 1 0.49 0.00 0.00 0.00 0.49 -0.02 0.33 0.00 0.00 4 5 6 B2 A2 A1 Frequencies -- 568.5207 748.5280 888.2668 Red. masses -- 2.0791 1.7492 2.1211 Frc consts -- 0.3959 0.5774 0.9861 IR Inten -- 4.9165 0.0000 0.0474 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.05 -0.01 0.00 0.00 0.00 0.14 -0.03 2 6 0.00 0.11 0.17 0.18 0.00 0.00 0.00 0.16 0.06 3 6 0.00 0.11 -0.17 -0.18 0.00 0.00 0.00 -0.16 0.06 4 1 0.00 0.02 0.21 -0.07 0.00 0.00 0.00 0.12 0.08 5 6 0.00 -0.07 -0.05 0.01 0.00 0.00 0.00 -0.14 -0.03 6 1 0.00 0.02 -0.21 0.07 0.00 0.00 0.00 -0.12 0.08 7 1 0.00 -0.03 0.36 0.62 0.00 0.00 0.00 -0.20 -0.54 8 1 0.00 -0.48 -0.20 -0.27 0.00 0.00 0.00 0.28 0.12 9 1 0.00 -0.03 -0.36 -0.62 0.00 0.00 0.00 0.20 -0.54 10 1 0.00 -0.48 0.20 0.27 0.00 0.00 0.00 -0.28 0.12 7 8 9 A2 B1 B1 Frequencies -- 927.5098 929.7223 1038.0391 Red. masses -- 1.4206 1.3630 1.0887 Frc consts -- 0.7201 0.6941 0.6912 IR Inten -- 0.0000 70.0072 25.7845 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 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 3 6 0.06 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 4 1 0.02 0.00 0.00 0.04 0.00 0.00 0.56 0.00 0.00 5 6 -0.12 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.00 0.00 0.04 0.00 0.00 0.56 0.00 0.00 7 1 0.46 0.00 0.00 -0.50 0.00 0.00 -0.23 0.00 0.00 8 1 0.52 0.00 0.00 -0.48 0.00 0.00 0.36 0.00 0.00 9 1 -0.46 0.00 0.00 -0.50 0.00 0.00 -0.23 0.00 0.00 10 1 -0.52 0.00 0.00 -0.48 0.00 0.00 0.36 0.00 0.00 10 11 12 A2 A1 B2 Frequencies -- 1039.9510 1073.6691 1121.7265 Red. masses -- 1.1235 1.4523 1.6123 Frc consts -- 0.7159 0.9864 1.1952 IR Inten -- 0.0000 0.0112 9.9793 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 -0.07 0.00 -0.12 -0.02 2 6 -0.07 0.00 0.00 0.00 0.09 0.08 0.00 0.08 0.07 3 6 0.07 0.00 0.00 0.00 -0.09 0.08 0.00 0.08 -0.07 4 1 0.61 0.00 0.00 0.00 0.48 -0.10 0.00 0.29 -0.03 5 6 0.00 0.00 0.00 0.00 0.02 -0.07 0.00 -0.12 0.02 6 1 -0.61 0.00 0.00 0.00 -0.48 -0.10 0.00 0.29 0.03 7 1 0.19 0.00 0.00 0.00 0.05 0.26 0.00 -0.17 -0.48 8 1 -0.30 0.00 0.00 0.00 -0.35 -0.21 0.00 0.31 0.17 9 1 -0.19 0.00 0.00 0.00 -0.05 0.26 0.00 -0.17 0.48 10 1 0.30 0.00 0.00 0.00 0.35 -0.21 0.00 0.31 -0.17 13 14 15 B2 A1 B2 Frequencies -- 1331.0619 1374.1852 1461.7105 Red. masses -- 1.2794 1.2637 1.1542 Frc consts -- 1.3355 1.4060 1.4530 IR Inten -- 0.2962 0.5170 2.8946 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.01 0.08 0.00 0.01 -0.03 2 6 0.00 -0.02 -0.06 0.00 -0.02 -0.07 0.00 0.05 -0.06 3 6 0.00 -0.02 0.06 0.00 0.02 -0.07 0.00 0.05 0.06 4 1 0.00 0.52 -0.31 0.00 0.51 -0.33 0.00 -0.28 0.09 5 6 0.00 0.00 -0.09 0.00 -0.01 0.08 0.00 0.01 0.03 6 1 0.00 0.52 0.31 0.00 -0.51 -0.33 0.00 -0.28 -0.09 7 1 0.00 -0.01 -0.08 0.00 0.00 0.05 0.00 -0.06 -0.47 8 1 0.00 -0.27 -0.20 0.00 0.28 0.19 0.00 -0.40 -0.14 9 1 0.00 -0.01 0.08 0.00 0.00 0.05 0.00 -0.06 0.47 10 1 0.00 -0.27 0.20 0.00 -0.28 0.19 0.00 -0.40 0.14 16 17 18 A1 A1 B2 Frequencies -- 1488.8689 1690.8645 1724.6384 Red. masses -- 1.2999 4.2865 3.6396 Frc consts -- 1.6978 7.2205 6.3783 IR Inten -- 6.7521 1.7475 0.8280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.17 -0.19 0.00 -0.14 0.18 2 6 0.00 -0.11 0.03 0.00 -0.24 0.16 0.00 0.16 -0.20 3 6 0.00 0.11 0.03 0.00 0.24 0.16 0.00 0.16 0.20 4 1 0.00 0.18 -0.10 0.00 0.17 -0.01 0.00 -0.41 0.03 5 6 0.00 0.00 0.03 0.00 -0.17 -0.19 0.00 -0.14 -0.18 6 1 0.00 -0.18 -0.10 0.00 -0.17 -0.01 0.00 -0.41 -0.03 7 1 0.00 -0.07 -0.52 0.00 -0.13 0.32 0.00 -0.12 0.30 8 1 0.00 -0.38 -0.12 0.00 0.45 0.02 0.00 0.33 -0.03 9 1 0.00 0.07 -0.52 0.00 0.13 0.32 0.00 -0.12 -0.30 10 1 0.00 0.38 -0.12 0.00 -0.45 0.02 0.00 0.33 0.03 19 20 21 B2 A1 B2 Frequencies -- 3147.9048 3162.0143 3165.5646 Red. masses -- 1.0841 1.0713 1.0637 Frc consts -- 6.3294 6.3108 6.2802 IR Inten -- 12.4697 39.7826 4.2251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.02 -0.02 0.00 -0.02 0.04 2 6 0.00 -0.02 -0.05 0.00 -0.02 -0.04 0.00 0.00 -0.01 3 6 0.00 -0.02 0.05 0.00 0.02 -0.04 0.00 0.00 0.01 4 1 0.00 0.29 0.63 0.00 0.23 0.49 0.00 0.04 0.09 5 6 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 -0.02 -0.04 6 1 0.00 0.29 -0.63 0.00 -0.23 0.49 0.00 0.04 -0.09 7 1 0.00 -0.13 0.02 0.00 0.33 -0.04 0.00 0.42 -0.06 8 1 0.00 0.02 -0.04 0.00 -0.11 0.28 0.00 -0.20 0.52 9 1 0.00 -0.13 -0.02 0.00 -0.33 -0.04 0.00 0.42 0.06 10 1 0.00 0.02 0.04 0.00 0.11 0.28 0.00 -0.20 -0.52 22 23 24 A1 B2 A1 Frequencies -- 3172.6082 3244.0657 3247.3805 Red. masses -- 1.0780 1.1156 1.1160 Frc consts -- 6.3929 6.9176 6.9342 IR Inten -- 0.5135 19.2873 11.8018 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.04 0.00 0.06 0.04 0.00 0.06 0.04 2 6 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 4 1 0.00 0.18 0.39 0.00 -0.03 -0.07 0.00 -0.04 -0.08 5 6 0.00 0.02 0.04 0.00 0.06 -0.04 0.00 -0.06 0.04 6 1 0.00 -0.18 0.39 0.00 -0.03 0.07 0.00 0.04 -0.08 7 1 0.00 -0.32 0.04 0.00 -0.55 0.06 0.00 0.53 -0.05 8 1 0.00 0.16 -0.43 0.00 -0.15 0.41 0.00 0.15 -0.42 9 1 0.00 0.32 0.04 0.00 -0.55 -0.06 0.00 -0.53 -0.05 10 1 0.00 -0.16 -0.43 0.00 -0.15 -0.41 0.00 -0.15 -0.42 ------------------- - 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 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 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 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.98432 321.25194 405.23626 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) 1.03131 0.26961 0.21374 Rotational constants (GHZ): 21.48903 5.61784 4.45355 1 imaginary frequencies ignored. Zero-point vibrational energy 223463.2 (Joules/Mol) 53.40898 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 424.82 745.38 817.97 1076.96 1278.02 (Kelvin) 1334.48 1337.66 1493.50 1496.26 1544.77 1613.91 1915.10 1977.14 2103.07 2142.15 2432.77 2481.37 4529.13 4549.43 4554.54 4564.67 4667.48 4672.25 Zero-point correction= 0.085113 (Hartree/Particle) Thermal correction to Energy= 0.089156 Thermal correction to Enthalpy= 0.090100 Thermal correction to Gibbs Free Energy= 0.059694 Sum of electronic and zero-point Energies= -155.900839 Sum of electronic and thermal Energies= -155.896796 Sum of electronic and thermal Enthalpies= -155.895851 Sum of electronic and thermal Free Energies= -155.926257 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.946 13.856 63.993 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.529 Vibrational 54.168 7.894 3.580 Vibration 1 0.689 1.683 1.444 Vibration 2 0.873 1.210 0.614 Vibration 3 0.925 1.099 0.507 Q Log10(Q) Ln(Q) Total Bot 0.348782D-27 -27.457446 -63.223105 Total V=0 0.491547D+12 11.691565 26.920822 Vib (Bot) 0.119330D-38 -38.923250 -89.624095 Vib (Bot) 1 0.645796D+00 -0.189905 -0.437272 Vib (Bot) 2 0.312126D+00 -0.505671 -1.164350 Vib (Bot) 3 0.271108D+00 -0.566858 -1.305240 Vib (V=0) 0.168174D+01 0.225760 0.519832 Vib (V=0) 1 0.131673D+01 0.119498 0.275153 Vib (V=0) 2 0.108943D+01 0.037198 0.085650 Vib (V=0) 3 0.106877D+01 0.028884 0.066508 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.187151D+05 4.272193 9.837087 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000128581 -0.000129368 2 6 0.000000000 -0.000099323 0.000050720 3 6 0.000000000 0.000099323 0.000050720 4 1 0.000000000 0.000022022 -0.000001711 5 6 0.000000000 -0.000128581 -0.000129368 6 1 0.000000000 -0.000022022 -0.000001711 7 1 0.000000000 0.000023610 0.000056031 8 1 0.000000000 0.000053515 0.000024328 9 1 0.000000000 -0.000023610 0.000056031 10 1 0.000000000 -0.000053515 0.000024328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129368 RMS 0.000059636 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 --- -0.00088 0.00799 0.01484 0.02670 0.03395 Eigenvalues --- 0.05519 0.06217 0.07084 0.07529 0.08370 Eigenvalues --- 0.11377 0.13423 0.14929 0.17053 0.23083 Eigenvalues --- 0.24646 0.39837 0.50783 0.69869 0.82869 Eigenvalues --- 0.90942 0.98243 1.39285 1.46596 Eigenvalue 1 is -8.81D-04 should be greater than 0.000000 Eigenvector: X8 X10 X6 X4 X7 1 0.51724 -0.51724 -0.44356 0.44356 -0.11180 X9 X1 X5 X2 X3 1 0.11180 -0.10832 0.10832 0.10716 -0.10716 Angle between quadratic step and forces= 58.86 degrees. ClnCor: largest displacement from symmetrization is 4.31D-13 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.94D-31 for atom 9. TrRot= 0.000000 0.000000 -0.000072 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 2.92310 0.00013 0.00000 0.00013 0.00013 2.92323 Z1 -0.95093 -0.00013 0.00000 -0.00016 -0.00023 -0.95116 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.39033 -0.00010 0.00000 -0.00007 -0.00007 1.39026 Z2 1.06430 0.00005 0.00000 -0.00009 -0.00017 1.06414 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.39033 0.00010 0.00000 0.00007 0.00007 -1.39026 Z3 1.06430 0.00005 0.00000 -0.00009 -0.00017 1.06414 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 2.25575 0.00002 0.00000 0.00023 0.00023 2.25598 Z4 2.93272 0.00000 0.00000 -0.00021 -0.00028 2.93244 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.92310 -0.00013 0.00000 -0.00013 -0.00013 -2.92323 Z5 -0.95093 -0.00013 0.00000 -0.00016 -0.00023 -0.95116 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -2.25575 -0.00002 0.00000 -0.00023 -0.00023 -2.25598 Z6 2.93272 0.00000 0.00000 -0.00021 -0.00028 2.93244 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -4.96361 0.00002 0.00000 0.00004 0.00004 -4.96356 Z7 -0.73389 0.00006 0.00000 0.00073 0.00066 -0.73323 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -2.21334 0.00005 0.00000 0.00044 0.00044 -2.21289 Z8 -2.87908 0.00002 0.00000 0.00009 0.00002 -2.87906 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 4.96361 -0.00002 0.00000 -0.00004 -0.00004 4.96356 Z9 -0.73389 0.00006 0.00000 0.00073 0.00066 -0.73323 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 2.21334 -0.00005 0.00000 -0.00044 -0.00044 2.21289 Z10 -2.87908 0.00002 0.00000 0.00009 0.00002 -2.87906 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000657 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-1.127232D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-130|Freq|RB3LYP|6-31G(d)|C4H6|LX1311|30-Nov -2013|0||# freq b3lyp/6-31g(d) geom=connectivity int=ultrafine||Title Card Required||0,1|C,0.,1.54683702,-0.50321036|C,0.,0.73573304,0.56320 482|C,0.,-0.73573304,0.56320482|H,0.,1.19369175,1.55193067|C,0.,-1.546 83702,-0.50321036|H,0.,-1.19369175,1.55193067|H,0.,-2.62662664,-0.3883 5565|H,0.,-1.1712471,-1.52354177|H,0.,2.62662664,-0.38835565|H,0.,1.17 12471,-1.52354177||Version=EM64W-G09RevD.01|State=1-A1|HF=-155.9859512 |RMSD=6.840e-009|RMSF=5.964e-005|ZeroPoint=0.0851126|Thermal=0.0891555 |Dipole=0.,0.,0.033443|DipoleDeriv=-0.2857726,0.,0.,0.,-0.0903257,0.05 65144,0.,0.073388,0.0320544,-0.0914309,0.,0.,0.,0.1834096,0.0724977,0. ,0.2664946,0.107675,-0.0914309,0.,0.,0.,0.1834096,-0.0724977,0.,-0.266 4946,0.107675,0.1110334,0.,0.,0.,-0.0139313,-0.0538207,0.,-0.0758333,- 0.112938,-0.2857726,0.,0.,0.,-0.0903257,-0.0565144,0.,-0.073388,0.0320 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00010306,0.00010765,0.,0.00000083,0.00048669,0.,0.00018932,0.00088663, 0.,0.00059674,-0.00002041,0.,0.10062904,0.32371669||0.,-0.00012858,0.0 0012937,0.,0.00009932,-0.00005072,0.,-0.00009932,-0.00005072,0.,-0.000 02202,0.00000171,0.,0.00012858,0.00012937,0.,0.00002202,0.00000171,0., -0.00002361,-0.00005603,0.,-0.00005351,-0.00002433,0.,0.00002361,-0.00 005603,0.,0.00005351,-0.00002433|||@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 30 16:26:37 2013.