Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3764. 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 09-Oct-2013 ****************************************** %chk=H:\3rdyearlab\0910\THF\THF Freq.chk Default route: MaxDisk=10GB ----------------------------------------- # freq b3lyp/6-31g(d,p) 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=101,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.18229 -0.46297 0. O 0.00001 -1.258 0. C -1.18228 -0.46299 0. C -0.77372 1.02684 0. C 0.7737 1.02685 0. H 1.78058 -0.71801 0.8851 H 1.78058 -0.71801 -0.8851 H -1.78057 -0.71804 -0.8851 H -1.78057 -0.71805 0.88509 H -1.17024 1.54241 -0.8787 H -1.17024 1.54241 0.8787 H 1.17021 1.54244 -0.8787 H 1.17021 1.54244 0.8787 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 1.182292 -0.462969 0.000000 2 8 0 0.000014 -1.258001 -0.000001 3 6 0 -1.182281 -0.462991 0.000000 4 6 0 -0.773724 1.026841 0.000001 5 6 0 0.773703 1.026854 0.000000 6 1 0 1.780582 -0.718006 0.885100 7 1 0 1.780582 -0.718005 -0.885100 8 1 0 -1.780573 -0.718044 -0.885095 9 1 0 -1.780573 -0.718045 0.885094 10 1 0 -1.170243 1.542412 -0.878701 11 1 0 -1.170243 1.542411 0.878703 12 1 0 1.170209 1.542437 -0.878700 13 1 0 1.170210 1.542436 0.878702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424731 0.000000 3 C 2.364573 1.424732 0.000000 4 C 2.458766 2.412296 1.544836 0.000000 5 C 1.544836 2.412293 2.458762 1.547427 0.000000 6 H 1.098361 2.060442 3.102739 3.217510 2.200396 7 H 1.098361 2.060441 3.102739 3.217510 2.200395 8 H 3.102745 2.060445 1.098362 2.200401 3.217513 9 H 3.102745 2.060446 1.098361 2.200400 3.217513 10 H 3.213734 3.159735 2.189498 1.093233 2.194730 11 H 3.213734 3.159736 2.189498 1.093232 2.194731 12 H 2.189501 3.159734 3.213731 2.194728 1.093232 13 H 2.189500 3.159735 3.213731 2.194728 1.093234 6 7 8 9 10 6 H 0.000000 7 H 1.770200 0.000000 8 H 3.976860 3.561155 0.000000 9 H 3.561155 3.976860 1.770189 0.000000 10 H 4.114347 3.717108 2.341411 2.931406 0.000000 11 H 3.717108 4.114347 2.931406 2.341411 1.757404 12 H 2.931407 2.341409 3.717113 4.114348 2.340452 13 H 2.341408 2.931407 4.114349 3.717114 2.926805 11 12 13 11 H 0.000000 12 H 2.926804 0.000000 13 H 2.340453 1.757402 0.000000 Stoichiometry C4H8O Framework group C1[X(C4H8O)] Deg. of freedom 33 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 -1.182293 0.462967 0.000000 2 8 0 -0.000015 1.258001 -0.000001 3 6 0 1.182280 0.462992 0.000000 4 6 0 0.773725 -1.026840 0.000001 5 6 0 -0.773702 -1.026855 0.000000 6 1 0 -1.780583 0.718004 0.885100 7 1 0 -1.780583 0.718003 -0.885100 8 1 0 1.780572 0.718046 -0.885095 9 1 0 1.780572 0.718047 0.885094 10 1 0 1.170245 -1.542411 -0.878701 11 1 0 1.170245 -1.542410 0.878703 12 1 0 -1.170207 -1.542439 -0.878700 13 1 0 -1.170208 -1.542438 0.878702 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9720144 6.8707353 3.7855931 Standard basis: 6-31G(d,p) (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 196 primitive gaussians, 115 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.6389080776 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 115 RedAO= T EigKep= 3.19D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243465. 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) = -232.454932140 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 115 NOA= 20 NOB= 20 NVA= 95 NVB= 95 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 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=23186172. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.52D-15 2.38D-09 XBig12= 2.71D+01 2.18D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.52D-15 2.38D-09 XBig12= 2.80D+00 5.36D-01. 39 vectors produced by pass 2 Test12= 4.52D-15 2.38D-09 XBig12= 3.91D-02 6.07D-02. 39 vectors produced by pass 3 Test12= 4.52D-15 2.38D-09 XBig12= 5.84D-05 2.06D-03. 39 vectors produced by pass 4 Test12= 4.52D-15 2.38D-09 XBig12= 8.35D-08 9.13D-05. 19 vectors produced by pass 5 Test12= 4.52D-15 2.38D-09 XBig12= 5.48D-11 2.57D-06. 3 vectors produced by pass 6 Test12= 4.52D-15 2.38D-09 XBig12= 5.15D-14 3.97D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 217 with 42 vectors. Isotropic polarizability for W= 0.000000 43.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13113 -10.22405 -10.22404 -10.18749 -10.18730 Alpha occ. eigenvalues -- -1.01816 -0.77500 -0.73296 -0.59159 -0.58795 Alpha occ. eigenvalues -- -0.49159 -0.47905 -0.42515 -0.42252 -0.40453 Alpha occ. eigenvalues -- -0.35395 -0.34429 -0.32270 -0.30697 -0.23426 Alpha virt. eigenvalues -- 0.07985 0.09865 0.13502 0.14289 0.15508 Alpha virt. eigenvalues -- 0.15521 0.15922 0.19164 0.21815 0.22314 Alpha virt. eigenvalues -- 0.25828 0.29967 0.34203 0.49560 0.54531 Alpha virt. eigenvalues -- 0.55817 0.56756 0.58250 0.58629 0.63895 Alpha virt. eigenvalues -- 0.65044 0.67579 0.70873 0.71740 0.78639 Alpha virt. eigenvalues -- 0.81995 0.84196 0.84368 0.84397 0.88791 Alpha virt. eigenvalues -- 0.90478 0.91496 0.93096 0.98238 1.01715 Alpha virt. eigenvalues -- 1.02044 1.14728 1.19615 1.33295 1.37905 Alpha virt. eigenvalues -- 1.44004 1.59367 1.59916 1.65781 1.68549 Alpha virt. eigenvalues -- 1.69058 1.75247 1.80793 1.81110 1.88323 Alpha virt. eigenvalues -- 1.89140 1.90055 1.98295 1.99195 2.01810 Alpha virt. eigenvalues -- 2.03065 2.05253 2.12297 2.18262 2.19363 Alpha virt. eigenvalues -- 2.24535 2.28071 2.29211 2.32978 2.39713 Alpha virt. eigenvalues -- 2.43508 2.48195 2.49882 2.53736 2.54259 Alpha virt. eigenvalues -- 2.58399 2.66736 2.68293 2.71438 2.73081 Alpha virt. eigenvalues -- 2.74030 2.75594 2.78492 2.95690 2.96062 Alpha virt. eigenvalues -- 2.99675 3.07679 3.19570 3.23043 3.30750 Alpha virt. eigenvalues -- 3.35792 3.36384 3.40337 3.48708 3.57768 Alpha virt. eigenvalues -- 3.98828 4.27905 4.37867 4.56199 4.72331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.701721 0.272999 -0.061599 -0.070115 0.352660 0.382655 2 O 0.272999 8.216027 0.272999 -0.043547 -0.043547 -0.043767 3 C -0.061599 0.272999 4.701725 0.352659 -0.070116 0.004294 4 C -0.070115 -0.043547 0.352659 4.993544 0.370874 0.002628 5 C 0.352660 -0.043547 -0.070116 0.370874 4.993546 -0.038705 6 H 0.382655 -0.043767 0.004294 0.002628 -0.038705 0.665794 7 H 0.382655 -0.043767 0.004294 0.002628 -0.038705 -0.060574 8 H 0.004294 -0.043767 0.382655 -0.038704 0.002628 -0.000538 9 H 0.004294 -0.043767 0.382655 -0.038704 0.002628 0.000748 10 H 0.004098 0.002034 -0.030113 0.382094 -0.030941 -0.000137 11 H 0.004098 0.002034 -0.030113 0.382094 -0.030941 -0.000010 12 H -0.030113 0.002034 0.004098 -0.030941 0.382094 0.004464 13 H -0.030113 0.002034 0.004098 -0.030941 0.382094 -0.009281 7 8 9 10 11 12 1 C 0.382655 0.004294 0.004294 0.004098 0.004098 -0.030113 2 O -0.043767 -0.043767 -0.043767 0.002034 0.002034 0.002034 3 C 0.004294 0.382655 0.382655 -0.030113 -0.030113 0.004098 4 C 0.002628 -0.038704 -0.038704 0.382094 0.382094 -0.030941 5 C -0.038705 0.002628 0.002628 -0.030941 -0.030941 0.382094 6 H -0.060574 -0.000538 0.000748 -0.000137 -0.000010 0.004464 7 H 0.665794 0.000748 -0.000538 -0.000010 -0.000137 -0.009281 8 H 0.000748 0.665795 -0.060576 -0.009281 0.004464 -0.000010 9 H -0.000538 -0.060576 0.665795 0.004464 -0.009281 -0.000137 10 H -0.000010 -0.009281 0.004464 0.611654 -0.037481 -0.010787 11 H -0.000137 0.004464 -0.009281 -0.037481 0.611654 0.004282 12 H -0.009281 -0.000010 -0.000137 -0.010787 0.004282 0.611654 13 H 0.004464 -0.000137 -0.000010 0.004282 -0.010787 -0.037481 13 1 C -0.030113 2 O 0.002034 3 C 0.004098 4 C -0.030941 5 C 0.382094 6 H -0.009281 7 H 0.004464 8 H -0.000137 9 H -0.000010 10 H 0.004282 11 H -0.010787 12 H -0.037481 13 H 0.611655 Mulliken charges: 1 1 C 0.082465 2 O -0.508001 3 C 0.082464 4 C -0.233568 5 C -0.233569 6 H 0.092428 7 H 0.092429 8 H 0.092428 9 H 0.092428 10 H 0.110124 11 H 0.110124 12 H 0.110124 13 H 0.110124 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267322 2 O -0.508001 3 C 0.267320 4 C -0.013320 5 C -0.013321 APT charges: 1 1 C 0.528493 2 O -0.663235 3 C 0.528494 4 C 0.047255 5 C 0.047255 6 H -0.088269 7 H -0.088269 8 H -0.088270 9 H -0.088270 10 H -0.033796 11 H -0.033796 12 H -0.033796 13 H -0.033797 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.351956 2 O -0.663235 3 C 0.351954 4 C -0.020337 5 C -0.020337 Electronic spatial extent (au): = 383.5154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.8164 Z= 0.0000 Tot= 1.8164 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0812 YY= -34.4537 ZZ= -30.5704 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2873 YY= -3.0853 ZZ= 0.7981 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.6738 ZZZ= 0.0000 XYY= 0.0001 XXY= 3.0990 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.5731 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -233.0689 YYYY= -221.3802 ZZZZ= -57.0791 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.3499 XXZZ= -45.3442 YYZZ= -42.9942 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.886389080776D+02 E-N=-9.182086857756D+02 KE= 2.302838552807D+02 Exact polarizability: 49.173 0.000 41.535 0.000 0.000 40.192 Approx polarizability: 62.139 0.000 55.267 0.000 0.000 56.500 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 --- -215.7048 -197.7232 -17.0234 -14.5675 -14.0894 0.0012 Low frequencies --- 0.0014 0.0014 710.0337 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.9554593 1.6251485 2.3783727 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 -- -215.7030 -197.7229 710.0332 Red. masses -- 2.3827 1.5903 5.4014 Frc consts -- 0.0653 0.0366 1.6044 IR Inten -- 3.1443 0.0000 1.6977 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.15 0.00 0.00 0.09 0.15 -0.20 0.00 2 8 0.00 0.00 0.24 0.00 0.00 0.00 0.14 0.00 0.00 3 6 0.00 0.00 -0.15 0.00 0.00 -0.09 0.15 0.20 0.00 4 6 0.00 0.00 0.03 0.00 0.00 0.13 -0.24 0.26 0.00 5 6 0.00 0.00 0.03 0.00 0.00 -0.13 -0.24 -0.26 0.00 6 1 -0.27 0.06 -0.35 0.13 -0.10 0.21 0.20 -0.10 -0.01 7 1 0.27 -0.06 -0.35 -0.13 0.10 0.21 0.20 -0.10 0.01 8 1 -0.27 -0.06 -0.35 -0.13 -0.10 -0.21 0.20 0.10 -0.01 9 1 0.27 0.06 -0.35 0.13 0.10 -0.21 0.20 0.10 0.01 10 1 0.02 -0.11 0.11 0.16 -0.19 0.32 -0.19 0.26 0.03 11 1 -0.02 0.11 0.11 -0.16 0.19 0.32 -0.19 0.26 -0.03 12 1 -0.02 -0.11 0.11 0.16 0.19 -0.32 -0.19 -0.26 -0.03 13 1 0.02 0.11 0.11 -0.16 -0.19 -0.32 -0.19 -0.26 0.03 4 5 6 A A A Frequencies -- 719.8943 768.2000 835.5483 Red. masses -- 8.5705 1.0856 1.1614 Frc consts -- 2.6169 0.3774 0.4777 IR Inten -- 6.5978 0.6891 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 2 8 0.00 0.54 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.25 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.05 4 6 -0.09 -0.28 0.00 0.00 0.00 0.06 0.00 0.00 0.07 5 6 0.09 -0.28 0.00 0.00 0.00 0.06 0.00 0.00 -0.07 6 1 0.19 -0.19 -0.01 -0.11 0.14 -0.10 0.20 -0.25 0.16 7 1 0.19 -0.19 0.01 0.11 -0.14 -0.10 -0.20 0.25 0.16 8 1 -0.19 -0.19 0.01 -0.11 -0.14 -0.10 -0.20 -0.25 -0.16 9 1 -0.19 -0.19 -0.01 0.11 0.14 -0.10 0.20 0.25 -0.16 10 1 0.04 -0.17 -0.01 -0.27 0.28 -0.23 -0.04 0.31 -0.14 11 1 0.04 -0.17 0.01 0.27 -0.28 -0.23 0.04 -0.31 -0.14 12 1 -0.04 -0.17 -0.01 0.27 0.28 -0.23 -0.04 -0.31 0.14 13 1 -0.04 -0.17 0.01 -0.27 -0.28 -0.23 0.04 0.31 0.14 7 8 9 A A A Frequencies -- 903.0188 940.2973 958.0390 Red. masses -- 4.6293 3.3034 2.6648 Frc consts -- 2.2241 1.7208 1.4411 IR Inten -- 0.3353 23.8693 7.3696 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.10 0.00 0.20 0.15 0.00 0.12 -0.15 0.00 2 8 0.00 -0.12 0.00 0.00 -0.17 0.00 -0.09 0.00 0.00 3 6 -0.26 -0.10 0.00 -0.20 0.15 0.00 0.12 0.15 0.00 4 6 -0.22 0.18 0.00 0.11 -0.09 0.00 -0.03 -0.18 0.00 5 6 0.22 0.18 0.00 -0.11 -0.09 0.00 -0.03 0.18 0.00 6 1 0.20 -0.21 -0.01 0.23 0.28 -0.01 0.05 -0.27 -0.01 7 1 0.20 -0.21 0.01 0.23 0.28 0.01 0.05 -0.27 0.01 8 1 -0.20 -0.21 0.01 -0.23 0.28 0.01 0.05 0.27 -0.01 9 1 -0.20 -0.21 -0.01 -0.23 0.28 -0.01 0.05 0.27 0.01 10 1 -0.21 0.20 0.01 0.26 0.04 -0.02 -0.21 -0.30 -0.01 11 1 -0.21 0.20 -0.01 0.26 0.04 0.02 -0.21 -0.30 0.01 12 1 0.21 0.20 0.01 -0.26 0.04 -0.02 -0.21 0.30 0.01 13 1 0.21 0.20 -0.01 -0.26 0.04 0.02 -0.21 0.30 -0.01 10 11 12 A A A Frequencies -- 975.7559 1069.4549 1145.1394 Red. masses -- 1.2100 3.1767 11.4135 Frc consts -- 0.6788 2.1407 8.8183 IR Inten -- 2.3663 8.8693 148.3166 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.06 -0.16 0.00 -0.38 -0.33 0.00 2 8 0.00 0.00 -0.04 0.00 0.08 0.00 0.53 0.00 0.00 3 6 0.00 0.00 0.08 -0.06 -0.16 0.00 -0.38 0.33 0.00 4 6 0.00 0.00 -0.04 0.23 0.11 0.00 0.04 -0.15 0.00 5 6 0.00 0.00 -0.04 -0.23 0.11 0.00 0.04 0.15 0.00 6 1 -0.23 0.22 -0.14 0.04 -0.21 -0.01 -0.07 0.11 0.03 7 1 0.23 -0.22 -0.14 0.04 -0.21 0.01 -0.07 0.11 -0.03 8 1 -0.23 -0.22 -0.14 -0.04 -0.21 0.01 -0.07 -0.11 0.03 9 1 0.23 0.22 -0.14 -0.04 -0.21 -0.01 -0.07 -0.11 -0.03 10 1 0.33 0.12 0.04 0.33 0.21 -0.01 0.01 -0.14 -0.03 11 1 -0.33 -0.12 0.04 0.33 0.21 0.01 0.01 -0.14 0.03 12 1 -0.33 0.12 0.04 -0.33 0.21 -0.01 0.01 0.14 0.03 13 1 0.33 -0.12 0.04 -0.33 0.21 0.01 0.01 0.14 -0.03 13 14 15 A A A Frequencies -- 1167.7157 1202.3985 1253.6792 Red. masses -- 1.8224 1.1680 1.0352 Frc consts -- 1.4641 0.9949 0.9586 IR Inten -- 0.0000 0.1798 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 0.07 0.00 0.00 -0.02 2 8 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 3 6 0.00 0.00 -0.12 0.00 0.00 0.07 0.00 0.00 0.02 4 6 0.00 0.00 0.15 0.00 0.00 -0.02 0.00 0.00 0.03 5 6 0.00 0.00 -0.15 0.00 0.00 -0.02 0.00 0.00 -0.03 6 1 -0.29 0.14 -0.12 -0.34 -0.26 -0.08 0.27 0.41 0.03 7 1 0.29 -0.14 -0.12 0.34 0.26 -0.08 -0.27 -0.41 0.03 8 1 0.29 0.14 0.12 -0.34 0.26 -0.08 -0.27 0.41 -0.03 9 1 -0.29 -0.14 0.12 0.34 -0.26 -0.08 0.27 -0.41 -0.03 10 1 -0.22 0.23 -0.09 -0.16 -0.18 0.02 0.03 0.08 -0.01 11 1 0.22 -0.23 -0.09 0.16 0.18 0.02 -0.03 -0.08 -0.01 12 1 -0.22 -0.23 0.09 0.16 -0.18 0.02 0.03 -0.08 0.01 13 1 0.22 0.23 0.09 -0.16 0.18 0.02 -0.03 0.08 0.01 16 17 18 A A A Frequencies -- 1255.0672 1274.3567 1285.8713 Red. masses -- 1.1448 1.0877 1.3147 Frc consts -- 1.0625 1.0408 1.2808 IR Inten -- 1.1443 0.0000 3.3777 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 0.05 -0.04 0.02 0.00 2 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.04 0.02 0.00 4 6 0.00 0.00 -0.06 0.00 0.00 -0.04 -0.10 -0.05 0.00 5 6 0.00 0.00 -0.06 0.00 0.00 0.04 0.10 -0.05 0.00 6 1 0.06 0.35 -0.02 -0.10 0.02 -0.02 -0.09 -0.10 0.00 7 1 -0.06 -0.35 -0.02 0.10 -0.02 -0.02 -0.09 -0.10 0.00 8 1 0.06 -0.35 -0.02 0.10 0.02 0.02 0.09 -0.10 0.00 9 1 -0.06 0.35 -0.02 -0.10 -0.02 0.02 0.09 -0.10 0.00 10 1 -0.21 -0.28 0.01 0.42 0.25 0.01 0.37 0.30 0.01 11 1 0.21 0.28 0.01 -0.42 -0.25 0.01 0.37 0.30 -0.01 12 1 0.21 -0.28 0.01 0.42 -0.25 -0.01 -0.37 0.30 0.01 13 1 -0.21 0.28 0.01 -0.42 0.25 -0.01 -0.37 0.30 -0.01 19 20 21 A A A Frequencies -- 1324.8618 1377.3117 1419.3161 Red. masses -- 1.3972 1.2838 1.3516 Frc consts -- 1.4450 1.4349 1.6042 IR Inten -- 1.1381 0.0395 7.8496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 0.08 0.00 0.03 0.11 0.00 2 8 -0.02 0.00 0.00 0.08 0.00 0.00 0.00 -0.03 0.00 3 6 -0.02 0.01 0.00 -0.01 -0.08 0.00 -0.03 0.11 0.00 4 6 0.09 0.10 0.00 0.02 0.04 0.00 0.04 0.00 0.00 5 6 0.09 -0.10 0.00 0.02 -0.04 0.00 -0.04 0.00 0.00 6 1 0.05 0.19 -0.01 -0.20 -0.43 0.02 -0.15 -0.46 0.04 7 1 0.05 0.19 0.01 -0.20 -0.43 -0.02 -0.15 -0.46 -0.04 8 1 0.05 -0.19 -0.01 -0.20 0.43 0.02 0.15 -0.46 -0.04 9 1 0.05 -0.19 0.01 -0.20 0.43 -0.02 0.15 -0.46 0.04 10 1 -0.37 -0.26 0.00 -0.14 -0.06 0.00 -0.05 -0.09 0.01 11 1 -0.37 -0.26 0.00 -0.14 -0.06 0.00 -0.05 -0.09 -0.01 12 1 -0.37 0.26 0.00 -0.14 0.06 0.00 0.05 -0.09 0.01 13 1 -0.37 0.26 0.00 -0.14 0.06 0.00 0.05 -0.09 -0.01 22 23 24 A A A Frequencies -- 1507.8544 1528.2009 1546.6231 Red. masses -- 1.0783 1.0904 1.0844 Frc consts -- 1.4445 1.5004 1.5283 IR Inten -- 0.9557 1.4439 4.2099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.05 0.02 0.00 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 3 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.05 -0.02 0.00 4 6 0.03 -0.04 0.00 -0.03 0.05 0.00 -0.01 0.01 0.00 5 6 0.03 0.04 0.00 0.03 0.05 0.00 -0.01 -0.01 0.00 6 1 0.07 -0.02 0.05 0.16 -0.02 0.11 0.37 -0.13 0.30 7 1 0.07 -0.02 -0.05 0.16 -0.02 -0.11 0.37 -0.13 -0.30 8 1 0.07 0.02 0.05 -0.16 -0.02 -0.11 0.37 0.13 0.30 9 1 0.07 0.02 -0.05 -0.16 -0.02 0.11 0.37 0.13 -0.30 10 1 -0.23 0.31 -0.30 0.22 -0.28 0.29 0.04 -0.06 0.06 11 1 -0.23 0.31 0.30 0.22 -0.28 -0.29 0.04 -0.06 -0.06 12 1 -0.23 -0.31 0.30 -0.22 -0.28 0.29 0.04 0.06 -0.06 13 1 -0.23 -0.31 -0.30 -0.22 -0.28 -0.29 0.04 0.06 0.06 25 26 27 A A A Frequencies -- 1562.6404 3010.7820 3020.8483 Red. masses -- 1.0937 1.0556 1.0584 Frc consts -- 1.5736 5.6376 5.6908 IR Inten -- 0.1186 146.5435 25.3334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.06 0.01 0.00 0.04 0.02 0.00 0.04 0.02 0.00 4 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.35 -0.10 0.28 -0.25 0.11 0.41 0.26 -0.11 -0.41 7 1 0.35 -0.10 -0.28 -0.25 0.11 -0.41 0.26 -0.11 0.41 8 1 -0.35 -0.10 -0.28 -0.25 -0.11 0.41 -0.26 -0.11 0.41 9 1 -0.35 -0.10 0.28 -0.25 -0.11 -0.41 -0.26 -0.11 -0.41 10 1 -0.08 0.13 -0.12 0.01 -0.01 -0.02 0.02 -0.02 -0.05 11 1 -0.08 0.13 0.12 0.01 -0.01 0.02 0.02 -0.02 0.05 12 1 0.08 0.13 -0.12 0.01 0.01 0.02 -0.02 -0.02 -0.05 13 1 0.08 0.13 0.12 0.01 0.01 -0.02 -0.02 -0.02 0.05 28 29 30 A A A Frequencies -- 3040.2761 3042.2823 3071.6520 Red. masses -- 1.1088 1.1116 1.0599 Frc consts -- 6.0384 6.0618 5.8918 IR Inten -- 0.0005 93.4640 32.7083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.04 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 -0.04 0.00 6 1 -0.26 0.12 0.39 0.27 -0.12 -0.40 0.01 -0.01 -0.02 7 1 0.26 -0.12 0.39 -0.27 0.12 -0.40 0.01 -0.01 0.02 8 1 0.26 0.12 -0.39 0.26 0.12 -0.40 0.01 0.01 -0.02 9 1 -0.26 -0.12 -0.40 -0.26 -0.12 -0.40 0.01 0.01 0.02 10 1 -0.03 0.04 0.07 -0.03 0.04 0.06 0.17 -0.22 -0.41 11 1 0.03 -0.04 0.07 0.03 -0.04 0.06 0.17 -0.22 0.41 12 1 -0.03 -0.04 -0.07 0.03 0.04 0.06 0.17 0.22 0.41 13 1 0.03 0.04 -0.07 -0.03 -0.04 0.06 0.17 0.22 -0.41 31 32 33 A A A Frequencies -- 3082.8101 3107.0308 3128.0397 Red. masses -- 1.0615 1.1076 1.1070 Frc consts -- 5.9441 6.3000 6.3821 IR Inten -- 29.5897 0.0000 60.6434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 4 6 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 5 6 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.00 0.07 6 1 0.03 -0.01 -0.05 0.05 -0.02 -0.07 0.04 -0.02 -0.06 7 1 0.03 -0.01 0.05 -0.05 0.02 -0.07 -0.04 0.02 -0.06 8 1 -0.03 -0.01 0.05 -0.05 -0.02 0.07 0.04 0.02 -0.06 9 1 -0.03 -0.01 -0.05 0.05 0.02 0.07 -0.04 -0.02 -0.06 10 1 -0.17 0.22 0.41 -0.18 0.23 0.39 0.18 -0.23 -0.40 11 1 -0.17 0.22 -0.41 0.18 -0.23 0.39 -0.18 0.23 -0.40 12 1 0.17 0.22 0.41 -0.18 -0.23 -0.39 -0.18 -0.23 -0.40 13 1 0.17 0.22 -0.41 0.18 0.23 -0.39 0.18 0.23 -0.39 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 72.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 258.85506 262.67075 476.73936 X -0.00008 1.00000 0.00000 Y 1.00000 0.00008 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33460 0.32974 0.18168 Rotational constants (GHZ): 6.97201 6.87074 3.78559 2 imaginary frequencies ignored. Zero-point vibrational energy 306453.3 (Joules/Mol) 73.24411 (Kcal/Mol) Vibrational temperatures: 1021.58 1035.77 1105.27 1202.17 1299.24 (Kelvin) 1352.88 1378.40 1403.89 1538.71 1647.60 1680.08 1729.98 1803.76 1805.76 1833.51 1850.08 1906.18 1981.64 2042.08 2169.46 2198.74 2225.24 2248.29 4331.84 4346.32 4374.27 4377.16 4419.42 4435.47 4470.32 4500.55 Zero-point correction= 0.116722 (Hartree/Particle) Thermal correction to Energy= 0.120286 Thermal correction to Enthalpy= 0.121231 Thermal correction to Gibbs Free Energy= 0.090048 Sum of electronic and zero-point Energies= -232.338210 Sum of electronic and thermal Energies= -232.334646 Sum of electronic and thermal Enthalpies= -232.333702 Sum of electronic and thermal Free Energies= -232.364884 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.481 12.892 65.629 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.741 Rotational 0.889 2.981 24.986 Vibrational 73.703 6.930 1.901 Q Log10(Q) Ln(Q) Total Bot 0.380882D-41 -41.419209 -95.371253 Total V=0 0.185794D+13 12.269031 28.250487 Vib (Bot) 0.245808D-53 -53.609404 -123.440215 Vib (V=0) 0.119905D+01 0.078836 0.181525 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240422D+08 7.380974 16.995321 Rotational 0.644497D+05 4.809221 11.073641 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260308 -0.000291773 -0.000000072 2 8 -0.000001287 0.000477020 0.000000062 3 6 0.000258770 -0.000293542 -0.000000328 4 6 0.000111418 0.000031128 -0.000000357 5 6 -0.000111542 0.000033598 0.000001002 6 1 0.000121133 -0.000010884 0.000107330 7 1 0.000121270 -0.000010967 -0.000107412 8 1 -0.000119867 -0.000010321 -0.000108060 9 1 -0.000120007 -0.000010439 0.000108366 10 1 -0.000054223 0.000021698 -0.000055114 11 1 -0.000054251 0.000021824 0.000055374 12 1 0.000054615 0.000021494 -0.000055654 13 1 0.000054279 0.000021165 0.000054864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477020 RMS 0.000133156 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 --- -0.00624 -0.00238 0.02818 0.03456 0.04254 Eigenvalues --- 0.05659 0.05691 0.06039 0.06295 0.06318 Eigenvalues --- 0.07547 0.08724 0.09522 0.11655 0.12433 Eigenvalues --- 0.13786 0.14926 0.17135 0.19851 0.20128 Eigenvalues --- 0.22774 0.33341 0.42865 0.56239 0.58495 Eigenvalues --- 0.68061 0.72377 0.76289 0.77445 0.77858 Eigenvalues --- 0.80831 0.82707 0.92682 Eigenvalue 1 is -6.24D-03 should be greater than 0.000000 Eigenvector: Z2 X6 X7 X9 X8 1 0.47805 0.30087 -0.30087 -0.30087 0.30087 Z7 Z6 Z9 Z8 Z1 1 -0.30057 -0.30057 -0.30056 -0.30056 -0.09105 Eigenvalue 2 is -2.38D-03 should be greater than 0.000000 Eigenvector: Z11 Z10 Z12 Z13 Z9 1 0.31866 0.31866 -0.31866 -0.31866 -0.21617 Z8 Z7 Z6 Y12 Y13 1 -0.21617 0.21616 0.21616 -0.18680 0.18680 Angle between quadratic step and forces= 41.78 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000076 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 2.23421 -0.00026 0.00000 -0.00013 -0.00013 2.23408 Y1 -0.87488 -0.00029 0.00000 -0.00053 -0.00046 -0.87534 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 Y2 -2.37728 0.00048 0.00000 0.00115 0.00123 -2.37605 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -2.23419 0.00026 0.00000 0.00012 0.00012 -2.23407 Y3 -0.87493 -0.00029 0.00000 -0.00054 -0.00046 -0.87539 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.46213 0.00011 0.00000 0.00001 0.00001 -1.46212 Y4 1.94045 0.00003 0.00000 0.00015 0.00022 1.94067 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 1.46209 -0.00011 0.00000 -0.00001 -0.00001 1.46207 Y5 1.94047 0.00003 0.00000 0.00015 0.00023 1.94070 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 3.36481 0.00012 0.00000 0.00067 0.00067 3.36548 Y6 -1.35683 -0.00001 0.00000 -0.00021 -0.00014 -1.35697 Z6 1.67260 0.00011 0.00000 0.00019 0.00019 1.67279 X7 3.36481 0.00012 0.00000 0.00067 0.00067 3.36548 Y7 -1.35683 -0.00001 0.00000 -0.00022 -0.00014 -1.35697 Z7 -1.67260 -0.00011 0.00000 -0.00019 -0.00019 -1.67278 X8 -3.36480 -0.00012 0.00000 -0.00066 -0.00066 -3.36546 Y8 -1.35691 -0.00001 0.00000 -0.00021 -0.00013 -1.35704 Z8 -1.67259 -0.00011 0.00000 -0.00020 -0.00020 -1.67279 X9 -3.36480 -0.00012 0.00000 -0.00066 -0.00066 -3.36546 Y9 -1.35691 -0.00001 0.00000 -0.00021 -0.00013 -1.35704 Z9 1.67259 0.00011 0.00000 0.00020 0.00020 1.67278 X10 -2.21144 -0.00005 0.00000 -0.00066 -0.00066 -2.21210 Y10 2.91474 0.00002 0.00000 -0.00013 -0.00005 2.91468 Z10 -1.66050 -0.00006 0.00000 -0.00012 -0.00012 -1.66063 X11 -2.21144 -0.00005 0.00000 -0.00066 -0.00066 -2.21210 Y11 2.91473 0.00002 0.00000 -0.00013 -0.00005 2.91468 Z11 1.66051 0.00006 0.00000 0.00013 0.00013 1.66063 X12 2.21137 0.00005 0.00000 0.00066 0.00066 2.21203 Y12 2.91478 0.00002 0.00000 -0.00013 -0.00005 2.91473 Z12 -1.66050 -0.00006 0.00000 -0.00013 -0.00013 -1.66063 X13 2.21138 0.00005 0.00000 0.00066 0.00066 2.21204 Y13 2.91478 0.00002 0.00000 -0.00013 -0.00005 2.91473 Z13 1.66051 0.00005 0.00000 0.00013 0.00013 1.66063 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.001228 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-7.572826D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RB3LYP|6-31G(d,p)|C4H8O1|TAM10|09- Oct-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||Title Card Requ ired||0,1|C,1.182292,-0.462969,0.|O,0.000014,-1.258001,-0.000001|C,-1. 182281,-0.462991,0.|C,-0.773724,1.026841,0.000001|C,0.773703,1.026854, 0.|H,1.780582,-0.718006,0.8851|H,1.780582,-0.718005,-0.8851|H,-1.78057 3,-0.718044,-0.885095|H,-1.780573,-0.718045,0.885094|H,-1.170243,1.542 412,-0.878701|H,-1.170243,1.542411,0.878703|H,1.170209,1.542437,-0.878 7|H,1.17021,1.542436,0.878702||Version=EM64W-G09RevD.01|State=1-A|HF=- 232.4549321|RMSD=7.710e-009|RMSF=1.332e-004|ZeroPoint=0.1167219|Therma l=0.1202863|Dipole=-0.0000083,0.7146268,0.0000006|DipoleDeriv=0.798993 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 09 14:42:35 2013.