Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3456. 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 01-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\reactants +products\C YCLOHEXADIENE_HF_Opt.chk Default route: MaxDisk=10GB --------------------------------- # freq hf/3-21g 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=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; -------------------------- Cyclohexadiene_HF_Opt_Freq -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.05159 1.41921 0.12092 C -0.05159 0.73605 1.24815 C 0.05159 -0.73605 1.24815 C -0.05159 -1.41921 0.12092 C -0.31487 -0.70483 -1.19342 C 0.31487 0.70483 -1.19342 H -0.20079 1.23321 2.18712 H -0.00003 2.49119 0.11466 H 0.00003 -2.49119 0.11466 H 0.07652 -1.28174 -2.02265 H -1.39097 -0.61961 -1.333 H 1.39097 0.61961 -1.333 H -0.07652 1.28174 -2.02265 H 0.20079 -1.23321 2.18712 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 0.051592 1.419214 0.120920 2 6 0 -0.051592 0.736053 1.248149 3 6 0 0.051592 -0.736053 1.248149 4 6 0 -0.051592 -1.419214 0.120920 5 6 0 -0.314874 -0.704834 -1.193423 6 6 0 0.314874 0.704834 -1.193423 7 1 0 -0.200787 1.233211 2.187122 8 1 0 -0.000032 2.491194 0.114656 9 1 0 0.000032 -2.491194 0.114656 10 1 0 0.076518 -1.281735 -2.022653 11 1 0 -1.390971 -0.619605 -1.333000 12 1 0 1.390971 0.619605 -1.333000 13 1 0 -0.076518 1.281735 -2.022653 14 1 0 0.200787 -1.233211 2.187122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322120 0.000000 3 C 2.432246 1.475718 0.000000 4 C 2.840303 2.432246 1.322120 0.000000 5 C 2.524554 2.847235 2.469118 1.518932 0.000000 6 C 1.518932 2.469118 2.847235 2.524554 1.543939 7 H 2.089852 1.072891 2.196216 3.365532 3.898348 8 H 1.073241 2.089972 3.420906 3.910753 3.467678 9 H 3.910753 3.420906 2.089972 1.073241 2.236363 10 H 3.448282 3.845260 3.316103 2.151794 1.083340 11 H 2.889923 3.208438 2.959202 2.132415 1.088453 12 H 2.132415 2.959202 3.208438 2.889923 2.164146 13 H 2.151794 3.316103 3.845260 3.448282 2.165847 14 H 3.365532 2.196216 1.072891 2.089852 3.460227 6 7 8 9 10 6 C 0.000000 7 H 3.460227 0.000000 8 H 2.236363 2.432681 0.000000 9 H 3.467678 4.266924 4.982388 0.000000 10 H 2.165847 4.911625 4.336928 2.456976 0.000000 11 H 2.164146 4.152195 3.702363 2.744712 1.751446 12 H 1.088453 3.911709 2.744712 3.702363 2.412157 13 H 1.083340 4.211888 2.456976 4.336928 2.568034 14 H 3.898348 2.498900 4.266924 2.432681 4.211888 11 12 13 14 11 H 0.000000 12 H 3.045463 0.000000 13 H 2.412157 1.751446 0.000000 14 H 3.911709 4.152195 4.911625 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 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 0.051592 1.419214 0.120920 2 6 0 -0.051592 0.736053 1.248149 3 6 0 0.051592 -0.736053 1.248149 4 6 0 -0.051592 -1.419214 0.120920 5 6 0 -0.314874 -0.704834 -1.193423 6 6 0 0.314874 0.704834 -1.193423 7 1 0 -0.200787 1.233211 2.187122 8 1 0 -0.000032 2.491194 0.114656 9 1 0 0.000032 -2.491194 0.114656 10 1 0 0.076518 -1.281735 -2.022653 11 1 0 -1.390971 -0.619605 -1.333000 12 1 0 1.390971 0.619605 -1.333000 13 1 0 -0.076518 1.281735 -2.022653 14 1 0 0.200787 -1.233211 2.187122 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0911506 5.0829831 2.7041956 Standard basis: 3-21G (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 35 symmetry adapted basis functions of A symmetry. There are 35 symmetry adapted basis functions of B symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.7155958032 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.72D-03 NBF= 35 35 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 35 35 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (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=4674070. 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. SCF Done: E(RHF) = -230.543231101 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 70 NOA= 22 NOB= 22 NVA= 48 NVB= 48 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=4640761. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.52D-14 3.33D-08 XBig12= 1.90D+01 2.58D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.52D-14 3.33D-08 XBig12= 1.70D+00 3.01D-01. 3 vectors produced by pass 2 Test12= 3.52D-14 3.33D-08 XBig12= 1.85D-01 1.41D-01. 3 vectors produced by pass 3 Test12= 3.52D-14 3.33D-08 XBig12= 4.59D-03 1.68D-02. 3 vectors produced by pass 4 Test12= 3.52D-14 3.33D-08 XBig12= 5.53D-04 5.32D-03. 3 vectors produced by pass 5 Test12= 3.52D-14 3.33D-08 XBig12= 1.50D-05 1.07D-03. 3 vectors produced by pass 6 Test12= 3.52D-14 3.33D-08 XBig12= 5.86D-07 1.87D-04. 3 vectors produced by pass 7 Test12= 3.52D-14 3.33D-08 XBig12= 4.69D-08 5.09D-05. 3 vectors produced by pass 8 Test12= 3.52D-14 3.33D-08 XBig12= 1.58D-09 1.56D-05. 3 vectors produced by pass 9 Test12= 3.52D-14 3.33D-08 XBig12= 4.74D-11 2.53D-06. 1 vectors produced by pass 10 Test12= 3.52D-14 3.33D-08 XBig12= 6.78D-13 1.97D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 with 3 vectors. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2485 ScalPx= 1.70D+00 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=11111111111111 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=4641083. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. Will reuse 3 saved solutions. 21 vectors produced by pass 0 Test12= 4.40D-15 4.17D-09 XBig12= 4.77D-02 8.52D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 4.40D-15 4.17D-09 XBig12= 3.36D-03 2.64D-02. 21 vectors produced by pass 2 Test12= 4.40D-15 4.17D-09 XBig12= 1.15D-04 4.47D-03. 21 vectors produced by pass 3 Test12= 4.40D-15 4.17D-09 XBig12= 9.55D-07 2.25D-04. 21 vectors produced by pass 4 Test12= 4.40D-15 4.17D-09 XBig12= 8.11D-09 1.84D-05. 21 vectors produced by pass 5 Test12= 4.40D-15 4.17D-09 XBig12= 7.07D-11 1.47D-06. 19 vectors produced by pass 6 Test12= 4.40D-15 4.17D-09 XBig12= 4.14D-13 9.18D-08. 2 vectors produced by pass 7 Test12= 4.40D-15 4.17D-09 XBig12= 2.68D-15 9.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 147 with 24 vectors. Isotropic polarizability for W= 0.000000 52.12 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16845 -11.16844 -11.16703 -11.16683 -11.16493 Alpha occ. eigenvalues -- -11.16445 -1.13125 -1.01192 -1.00467 -0.84946 Alpha occ. eigenvalues -- -0.79925 -0.69307 -0.67157 -0.61059 -0.58518 Alpha occ. eigenvalues -- -0.58263 -0.54153 -0.51343 -0.47039 -0.44600 Alpha occ. eigenvalues -- -0.42385 -0.30292 Alpha virt. eigenvalues -- 0.13620 0.26306 0.26763 0.31574 0.32796 Alpha virt. eigenvalues -- 0.33884 0.35250 0.36137 0.37939 0.40541 Alpha virt. eigenvalues -- 0.42084 0.44455 0.46707 0.55677 0.65786 Alpha virt. eigenvalues -- 0.73605 0.87894 0.92752 0.94363 0.98196 Alpha virt. eigenvalues -- 1.02103 1.03048 1.05130 1.06808 1.09754 Alpha virt. eigenvalues -- 1.10457 1.13195 1.16456 1.18349 1.20761 Alpha virt. eigenvalues -- 1.30501 1.31968 1.33286 1.36877 1.37085 Alpha virt. eigenvalues -- 1.41888 1.43571 1.43731 1.50666 1.57407 Alpha virt. eigenvalues -- 1.67322 1.72849 1.74643 1.81626 2.05948 Alpha virt. eigenvalues -- 2.25815 2.31535 2.60831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.295467 0.535978 -0.101967 -0.002470 -0.081774 0.281110 2 C 0.535978 5.232165 0.341158 -0.101967 0.001973 -0.097414 3 C -0.101967 0.341158 5.232165 0.535978 -0.097414 0.001973 4 C -0.002470 -0.101967 0.535978 5.295467 0.281110 -0.081774 5 C -0.081774 0.001973 -0.097414 0.281110 5.416384 0.269949 6 C 0.281110 -0.097414 0.001973 -0.081774 0.269949 5.416384 7 H -0.035783 0.401008 -0.031377 0.001903 0.000102 0.002142 8 H 0.405040 -0.040642 0.002680 -0.000182 0.002022 -0.031701 9 H -0.000182 0.002680 -0.040642 0.405040 -0.031701 0.002022 10 H 0.004015 -0.000450 0.003736 -0.043884 0.391800 -0.040220 11 H 0.003461 0.002088 -0.001214 -0.054239 0.380482 -0.046087 12 H -0.054239 -0.001214 0.002088 0.003461 -0.046087 0.380482 13 H -0.043884 0.003736 -0.000450 0.004015 -0.040220 0.391800 14 H 0.001903 -0.031377 0.401008 -0.035783 0.002142 0.000102 7 8 9 10 11 12 1 C -0.035783 0.405040 -0.000182 0.004015 0.003461 -0.054239 2 C 0.401008 -0.040642 0.002680 -0.000450 0.002088 -0.001214 3 C -0.031377 0.002680 -0.040642 0.003736 -0.001214 0.002088 4 C 0.001903 -0.000182 0.405040 -0.043884 -0.054239 0.003461 5 C 0.000102 0.002022 -0.031701 0.391800 0.380482 -0.046087 6 C 0.002142 -0.031701 0.002022 -0.040220 -0.046087 0.380482 7 H 0.434763 -0.001905 -0.000036 0.000000 -0.000005 -0.000052 8 H -0.001905 0.439942 0.000001 -0.000019 -0.000023 0.000778 9 H -0.000036 0.000001 0.439942 -0.002241 0.000778 -0.000023 10 H 0.000000 -0.000019 -0.002241 0.497565 -0.024257 -0.002777 11 H -0.000005 -0.000023 0.000778 -0.024257 0.509076 0.003527 12 H -0.000052 0.000778 -0.000023 -0.002777 0.003527 0.509076 13 H -0.000029 -0.002241 -0.000019 -0.001061 -0.002777 -0.024257 14 H -0.000542 -0.000036 -0.001905 -0.000029 -0.000052 -0.000005 13 14 1 C -0.043884 0.001903 2 C 0.003736 -0.031377 3 C -0.000450 0.401008 4 C 0.004015 -0.035783 5 C -0.040220 0.002142 6 C 0.391800 0.000102 7 H -0.000029 -0.000542 8 H -0.002241 -0.000036 9 H -0.000019 -0.001905 10 H -0.001061 -0.000029 11 H -0.002777 -0.000052 12 H -0.024257 -0.000005 13 H 0.497565 0.000000 14 H 0.000000 0.434763 Mulliken charges: 1 1 C -0.206673 2 C -0.247721 3 C -0.247721 4 C -0.206673 5 C -0.448769 6 C -0.448769 7 H 0.229813 8 H 0.226286 9 H 0.226286 10 H 0.217824 11 H 0.229241 12 H 0.229241 13 H 0.217824 14 H 0.229813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019612 2 C -0.017908 3 C -0.017908 4 C 0.019612 5 C -0.001704 6 C -0.001704 APT charges: 1 1 C -0.065013 2 C -0.030491 3 C -0.030491 4 C -0.065013 5 C 0.082891 6 C 0.082891 7 H 0.028206 8 H 0.020331 9 H 0.020331 10 H -0.013653 11 H -0.022271 12 H -0.022271 13 H -0.013653 14 H 0.028206 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.044682 2 C -0.002285 3 C -0.002285 4 C -0.044682 5 C 0.046967 6 C 0.046967 Electronic spatial extent (au): = 505.3928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3901 Tot= 0.3901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3670 YY= -34.8508 ZZ= -34.6719 XY= -0.2428 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7371 YY= 1.7791 ZZ= 1.9580 XY= -0.2428 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.6642 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4882 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1236 XYZ= -0.8162 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.5509 YYYY= -283.6942 ZZZZ= -297.2399 XXXY= -9.6108 XXXZ= 0.0000 YYYX= -12.7257 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.2195 XXZZ= -66.5257 YYZZ= -99.1255 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9548 N-N= 2.197155958032D+02 E-N=-9.753967547494D+02 KE= 2.301548167170D+02 Symmetry A KE= 1.175860263372D+02 Symmetry B KE= 1.125687903798D+02 Exact polarizability: 29.625 1.066 62.168 0.000 0.000 64.565 Approx polarizability: 27.470 0.090 53.310 0.000 0.000 57.888 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 --- -0.0008 -0.0002 0.0009 1.8632 2.0642 4.1589 Low frequencies --- 197.8310 329.7186 527.2825 Diagonal vibrational polarizability: 5.8373991 1.0125043 0.6727998 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -8.2396168 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 B B Frequencies -- 197.8309 329.7186 527.2825 Red. masses -- 1.7976 2.2059 2.7660 Frc consts -- 0.0415 0.1413 0.4531 IR Inten -- 0.2229 0.8857 7.3898 Raman Activ -- 1.8267 6.5973 2.1238 Depolar (P) -- 0.6944 0.7500 0.7500 Depolar (U) -- 0.8196 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.03 0.18 -0.01 0.00 0.06 0.05 0.10 2 6 0.09 0.01 0.02 -0.13 -0.02 -0.02 -0.03 0.11 0.11 3 6 -0.09 -0.01 0.02 -0.13 -0.02 0.02 -0.03 0.11 -0.11 4 6 -0.05 -0.01 0.03 0.18 -0.01 0.00 0.06 0.05 -0.10 5 6 0.13 -0.07 -0.04 -0.04 0.02 0.06 -0.08 -0.13 -0.13 6 6 -0.13 0.07 -0.04 -0.04 0.02 -0.06 -0.08 -0.13 0.13 7 1 0.25 0.02 0.04 -0.14 0.02 -0.04 0.14 0.05 0.17 8 1 0.17 0.02 0.06 0.45 0.00 0.05 0.34 0.06 -0.02 9 1 -0.17 -0.02 0.06 0.45 0.00 -0.05 0.34 0.06 0.02 10 1 0.41 -0.03 0.07 -0.29 0.03 -0.06 0.19 -0.02 -0.08 11 1 0.15 -0.30 -0.28 -0.07 0.08 0.34 -0.07 -0.33 -0.30 12 1 -0.15 0.30 -0.28 -0.07 0.08 -0.34 -0.07 -0.33 0.30 13 1 -0.41 0.03 0.07 -0.29 0.03 0.06 0.19 -0.02 0.08 14 1 -0.25 -0.02 0.04 -0.14 0.02 0.04 0.14 0.05 -0.17 4 5 6 A A B Frequencies -- 571.0554 623.5363 764.5614 Red. masses -- 2.0742 5.3857 1.3391 Frc consts -- 0.3985 1.2337 0.4612 IR Inten -- 0.0970 0.2875 84.9309 Raman Activ -- 2.1926 4.6532 3.7310 Depolar (P) -- 0.7271 0.6886 0.7500 Depolar (U) -- 0.8420 0.8156 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.03 0.02 0.33 -0.01 0.04 0.00 0.05 2 6 -0.16 -0.01 -0.01 -0.01 0.04 -0.21 0.03 0.05 0.07 3 6 0.16 0.01 -0.01 0.01 -0.04 -0.21 0.03 0.05 -0.07 4 6 -0.14 0.00 0.03 -0.02 -0.33 -0.01 0.04 0.00 -0.05 5 6 -0.01 -0.02 -0.01 0.03 -0.07 0.19 0.02 -0.05 -0.01 6 6 0.01 0.02 -0.01 -0.03 0.07 0.19 0.02 -0.05 0.01 7 1 -0.53 -0.06 -0.05 0.07 -0.20 -0.06 -0.42 -0.04 0.04 8 1 0.04 0.00 0.02 0.20 0.34 0.07 -0.42 -0.02 -0.10 9 1 -0.04 0.00 0.02 -0.20 -0.34 0.07 -0.42 -0.02 0.10 10 1 0.22 -0.06 0.12 0.02 0.18 0.01 -0.22 -0.03 -0.14 11 1 0.03 -0.07 -0.29 0.02 -0.07 0.22 -0.01 0.05 0.23 12 1 -0.03 0.07 -0.29 -0.02 0.07 0.22 -0.01 0.05 -0.23 13 1 -0.22 0.06 0.12 -0.02 -0.18 0.01 -0.22 -0.03 0.14 14 1 0.53 0.06 -0.05 -0.07 0.20 -0.06 -0.42 -0.04 -0.04 7 8 9 B A A Frequencies -- 844.1307 868.3855 897.7974 Red. masses -- 1.5611 2.9621 1.6188 Frc consts -- 0.6554 1.3161 0.7688 IR Inten -- 30.2822 0.0549 3.3138 Raman Activ -- 3.7646 15.4823 19.0958 Depolar (P) -- 0.7500 0.1708 0.5040 Depolar (U) -- 0.8571 0.2918 0.6702 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 -0.02 -0.01 -0.14 -0.08 0.04 -0.01 -0.04 2 6 0.02 -0.05 -0.07 -0.08 -0.05 -0.07 0.11 0.03 -0.02 3 6 0.02 -0.05 0.07 0.08 0.05 -0.07 -0.11 -0.03 -0.02 4 6 0.09 0.03 0.02 0.01 0.14 -0.08 -0.04 0.01 -0.04 5 6 -0.08 0.04 -0.01 0.09 0.12 0.16 0.01 0.06 0.09 6 6 -0.08 0.04 0.01 -0.09 -0.12 0.16 -0.01 -0.06 0.09 7 1 -0.34 -0.04 -0.14 0.19 0.02 -0.08 -0.25 0.04 -0.09 8 1 -0.22 0.02 0.03 0.48 -0.13 -0.13 -0.53 -0.05 -0.21 9 1 -0.22 0.02 -0.03 -0.48 0.13 -0.13 0.53 0.05 -0.21 10 1 0.28 0.14 0.09 0.18 0.19 0.15 0.18 0.10 0.13 11 1 -0.08 -0.38 -0.18 0.09 0.02 0.08 0.03 0.01 -0.12 12 1 -0.08 -0.38 0.18 -0.09 -0.02 0.08 -0.03 -0.01 -0.12 13 1 0.28 0.14 -0.09 -0.18 -0.19 0.15 -0.18 -0.10 0.13 14 1 -0.34 -0.04 0.14 -0.19 -0.02 -0.08 0.25 -0.04 -0.09 10 11 12 B A B Frequencies -- 965.7577 988.2124 1105.3372 Red. masses -- 2.5771 3.1176 3.0661 Frc consts -- 1.4162 1.7938 2.2071 IR Inten -- 6.5255 0.5496 5.5798 Raman Activ -- 0.4434 9.4661 1.2162 Depolar (P) -- 0.7500 0.4877 0.7500 Depolar (U) -- 0.8571 0.6556 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.16 0.09 -0.01 0.08 -0.05 -0.04 0.16 0.00 2 6 -0.01 -0.05 0.04 -0.07 0.24 0.12 0.05 -0.08 -0.15 3 6 -0.01 -0.05 -0.04 0.07 -0.24 0.12 0.05 -0.08 0.15 4 6 -0.02 0.16 -0.09 0.01 -0.08 -0.05 -0.04 0.16 0.00 5 6 0.03 -0.06 0.18 0.04 0.09 -0.03 0.01 -0.09 -0.15 6 6 0.03 -0.06 -0.18 -0.04 -0.09 -0.03 0.01 -0.09 0.15 7 1 0.02 -0.24 0.15 -0.01 0.40 0.06 -0.21 -0.13 -0.17 8 1 -0.01 0.16 0.26 0.21 0.10 -0.38 0.24 0.18 0.07 9 1 -0.01 0.16 -0.26 -0.21 -0.10 -0.38 0.24 0.18 -0.07 10 1 0.07 -0.29 0.36 0.04 0.15 -0.08 -0.27 -0.20 -0.20 11 1 0.02 -0.19 0.08 0.05 0.09 -0.05 0.01 0.26 0.04 12 1 0.02 -0.19 -0.08 -0.05 -0.09 -0.05 0.01 0.26 -0.04 13 1 0.07 -0.29 -0.36 -0.04 -0.15 -0.08 -0.27 -0.20 0.20 14 1 0.02 -0.24 -0.15 0.01 -0.40 0.06 -0.21 -0.13 0.17 13 14 15 A A B Frequencies -- 1116.8852 1133.6180 1148.7350 Red. masses -- 2.2356 1.4642 1.3572 Frc consts -- 1.6431 1.1087 1.0552 IR Inten -- 0.2317 0.3097 0.4466 Raman Activ -- 1.6247 3.1511 1.1480 Depolar (P) -- 0.4547 0.4912 0.7500 Depolar (U) -- 0.6251 0.6588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.08 -0.01 0.01 -0.01 -0.06 -0.04 -0.01 2 6 -0.02 -0.07 0.00 -0.07 0.01 -0.01 0.07 0.02 0.05 3 6 0.02 0.07 0.00 0.07 -0.01 -0.01 0.07 0.02 -0.05 4 6 -0.01 -0.07 0.08 0.01 -0.01 -0.01 -0.06 -0.04 0.01 5 6 0.05 0.18 -0.07 -0.12 -0.01 0.03 -0.01 0.02 0.04 6 6 -0.05 -0.18 -0.07 0.12 0.01 0.03 -0.01 0.02 -0.04 7 1 0.15 -0.32 0.16 0.50 0.05 0.06 -0.51 -0.03 -0.02 8 1 -0.16 0.06 0.11 -0.19 0.00 -0.07 0.45 -0.01 0.03 9 1 0.16 -0.06 0.11 0.19 0.00 -0.07 0.45 -0.01 -0.03 10 1 0.11 0.32 -0.14 0.19 -0.04 0.20 0.05 -0.01 0.08 11 1 0.07 0.27 -0.19 -0.08 -0.08 -0.31 0.01 0.04 -0.08 12 1 -0.07 -0.27 -0.19 0.08 0.08 -0.31 0.01 0.04 0.08 13 1 -0.11 -0.32 -0.14 -0.19 0.04 0.20 0.05 -0.01 -0.08 14 1 -0.15 0.32 0.16 -0.50 -0.05 0.06 -0.51 -0.03 0.02 16 17 18 A A B Frequencies -- 1180.8019 1310.9560 1333.8973 Red. masses -- 1.7301 1.0261 1.1099 Frc consts -- 1.4212 1.0390 1.1635 IR Inten -- 0.7378 0.1193 0.0992 Raman Activ -- 8.0499 1.0044 25.9525 Depolar (P) -- 0.6142 0.3047 0.7500 Depolar (U) -- 0.7610 0.4671 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.02 0.00 0.00 -0.01 0.00 0.02 0.03 -0.04 2 6 -0.08 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.03 0.02 3 6 0.08 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.03 -0.02 4 6 -0.12 0.02 0.00 0.00 0.01 0.00 0.02 0.03 0.04 5 6 0.10 -0.04 0.00 -0.02 -0.01 0.01 -0.01 0.02 0.00 6 6 -0.10 0.04 0.00 0.02 0.01 0.01 -0.01 0.02 0.00 7 1 0.34 0.11 0.00 0.00 0.37 -0.20 0.01 -0.38 0.21 8 1 -0.42 -0.05 -0.07 -0.05 -0.01 0.42 0.04 0.03 -0.53 9 1 0.42 0.05 -0.07 0.05 0.01 0.42 0.04 0.03 0.53 10 1 -0.20 -0.07 -0.12 0.07 0.32 -0.18 0.04 0.01 0.03 11 1 0.06 0.05 0.30 0.00 0.04 -0.05 0.01 0.11 -0.08 12 1 -0.06 -0.05 0.30 0.00 -0.04 -0.05 0.01 0.11 0.08 13 1 0.20 0.07 -0.12 -0.07 -0.32 -0.18 0.04 0.01 -0.03 14 1 -0.34 -0.11 0.00 0.00 -0.37 -0.20 0.01 -0.38 -0.21 19 20 21 B A A Frequencies -- 1341.9020 1400.7757 1482.8594 Red. masses -- 1.1477 1.2063 1.3138 Frc consts -- 1.2176 1.3946 1.7021 IR Inten -- 7.0952 5.2259 2.1601 Raman Activ -- 2.5495 18.1829 5.4332 Depolar (P) -- 0.7500 0.4205 0.6538 Depolar (U) -- 0.8571 0.5921 0.7906 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.01 0.02 -0.02 -0.03 0.02 0.01 0.03 2 6 0.00 0.01 0.00 -0.01 -0.02 0.04 0.00 0.00 -0.02 3 6 0.00 0.01 0.00 0.01 0.02 0.04 0.00 0.00 -0.02 4 6 0.06 -0.02 -0.01 -0.02 0.02 -0.03 -0.02 -0.01 0.03 5 6 -0.05 -0.01 0.01 -0.04 -0.06 0.01 -0.02 0.10 -0.04 6 6 -0.05 -0.01 -0.01 0.04 0.06 0.01 0.02 -0.10 -0.04 7 1 -0.03 0.09 -0.05 -0.01 -0.23 0.16 -0.01 0.10 -0.07 8 1 -0.12 -0.03 0.08 0.01 -0.02 -0.23 -0.02 0.01 0.07 9 1 -0.12 -0.03 -0.08 -0.01 0.02 -0.23 0.02 -0.01 0.07 10 1 0.01 -0.26 0.21 0.05 0.45 -0.30 -0.01 -0.03 0.06 11 1 0.04 0.46 -0.37 -0.06 -0.23 0.07 -0.12 -0.61 0.26 12 1 0.04 0.46 0.37 0.06 0.23 0.07 0.12 0.61 0.26 13 1 0.01 -0.26 -0.21 -0.05 -0.45 -0.30 0.01 0.03 0.06 14 1 -0.03 0.09 0.05 0.01 0.23 0.16 0.01 -0.10 -0.07 22 23 24 B B A Frequencies -- 1511.9184 1537.7650 1572.2464 Red. masses -- 1.3047 1.4168 1.5053 Frc consts -- 1.7571 1.9739 2.1924 IR Inten -- 4.6033 3.7142 1.4455 Raman Activ -- 0.2732 0.0352 6.3219 Depolar (P) -- 0.7500 0.7500 0.4949 Depolar (U) -- 0.8571 0.8571 0.6621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 0.02 -0.03 -0.09 0.02 -0.04 -0.08 2 6 0.00 -0.03 0.02 -0.01 0.06 -0.01 -0.01 0.12 0.00 3 6 0.00 -0.03 -0.02 -0.01 0.06 0.01 0.01 -0.12 0.00 4 6 0.00 -0.01 -0.03 0.02 -0.03 0.09 -0.02 0.04 -0.08 5 6 0.01 0.08 -0.07 0.00 0.03 -0.06 0.00 0.01 0.01 6 6 0.01 0.08 0.07 0.00 0.03 0.06 0.00 -0.01 0.01 7 1 0.00 0.21 -0.10 0.00 -0.42 0.25 0.00 -0.38 0.27 8 1 0.03 -0.01 -0.24 -0.05 -0.03 0.40 -0.07 -0.04 0.49 9 1 0.03 -0.01 0.24 -0.05 -0.03 -0.40 0.07 0.04 0.49 10 1 -0.08 -0.47 0.27 -0.05 -0.24 0.10 0.03 -0.05 0.07 11 1 -0.04 -0.22 0.15 -0.03 -0.08 0.08 -0.01 -0.04 0.07 12 1 -0.04 -0.22 -0.15 -0.03 -0.08 -0.08 0.01 0.04 0.07 13 1 -0.08 -0.47 -0.27 -0.05 -0.24 -0.10 -0.03 0.05 0.07 14 1 0.00 0.21 0.10 0.00 -0.42 -0.25 0.00 0.38 0.27 25 26 27 B A A Frequencies -- 1637.7605 1646.8303 1803.4773 Red. masses -- 1.0808 1.0957 6.6448 Frc consts -- 1.7080 1.7509 12.7337 IR Inten -- 2.8307 3.3533 1.2335 Raman Activ -- 27.8565 14.7396 81.3994 Depolar (P) -- 0.7500 0.4967 0.2171 Depolar (U) -- 0.8571 0.6638 0.3568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.16 0.32 2 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.02 0.25 -0.25 3 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.02 -0.25 -0.25 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.16 0.32 5 6 -0.03 -0.03 -0.04 -0.03 -0.02 -0.05 -0.01 -0.02 -0.02 6 6 -0.03 -0.03 0.04 0.03 0.02 -0.05 0.01 0.02 -0.02 7 1 0.00 0.03 -0.01 0.00 0.01 -0.01 0.03 -0.17 -0.07 8 1 0.00 0.00 0.01 0.00 0.00 -0.04 0.06 -0.21 -0.24 9 1 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.06 0.21 -0.24 10 1 0.47 0.06 0.16 0.47 0.05 0.16 -0.06 0.21 -0.21 11 1 -0.05 0.25 0.43 -0.06 0.22 0.44 0.01 0.02 -0.10 12 1 -0.05 0.25 -0.43 0.06 -0.22 0.44 -0.01 -0.02 -0.10 13 1 0.47 0.06 -0.16 -0.47 -0.05 0.16 0.06 -0.21 -0.21 14 1 0.00 0.03 0.01 0.00 -0.01 -0.01 -0.03 0.17 -0.07 28 29 30 B A B Frequencies -- 1861.3627 3172.3079 3180.6684 Red. masses -- 5.0219 1.0732 1.0641 Frc consts -- 10.2514 6.3630 6.3425 IR Inten -- 1.3978 10.5324 44.0324 Raman Activ -- 4.7721 178.7570 28.3638 Depolar (P) -- 0.7500 0.2182 0.7500 Depolar (U) -- 0.8571 0.3582 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.12 0.27 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.16 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.16 0.26 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.12 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.03 -0.05 0.00 -0.01 -0.04 -0.01 -0.02 6 6 0.00 0.01 -0.03 0.05 0.00 -0.01 -0.04 -0.01 0.02 7 1 0.04 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 -0.17 -0.25 0.00 0.01 0.00 0.00 -0.01 0.00 9 1 0.06 -0.17 0.25 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.10 -0.06 0.13 -0.05 0.05 0.06 -0.11 0.14 0.20 11 1 -0.01 0.01 0.08 0.69 -0.06 0.09 0.65 -0.06 0.08 12 1 -0.01 0.01 -0.08 -0.69 0.06 0.09 0.65 -0.06 -0.08 13 1 0.10 -0.06 -0.13 0.05 -0.05 0.06 -0.11 0.14 -0.20 14 1 0.04 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A B B Frequencies -- 3244.4020 3246.1230 3335.3348 Red. masses -- 1.0867 1.0974 1.0844 Frc consts -- 6.7394 6.8128 7.1075 IR Inten -- 37.4858 24.7664 0.2005 Raman Activ -- 101.8306 86.9091 39.3199 Depolar (P) -- 0.2644 0.7500 0.7500 Depolar (U) -- 0.4183 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 5 6 -0.03 0.03 0.04 0.04 -0.03 -0.04 0.00 0.00 0.00 6 6 0.03 -0.03 0.04 0.04 -0.03 0.04 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 0.25 0.48 8 1 0.00 -0.05 0.00 0.00 -0.04 0.00 0.02 -0.44 0.00 9 1 0.00 0.05 0.00 0.00 -0.04 0.00 0.02 -0.44 0.00 10 1 0.26 -0.37 -0.53 -0.24 0.35 0.50 0.01 -0.02 -0.03 11 1 0.07 0.00 0.02 -0.25 0.01 -0.04 0.00 0.00 0.00 12 1 -0.07 0.00 0.02 -0.25 0.01 0.04 0.00 0.00 0.00 13 1 -0.26 0.37 -0.53 -0.24 0.35 -0.50 0.01 -0.02 0.03 14 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 0.25 -0.48 34 35 36 A B A Frequencies -- 3342.4258 3361.0224 3372.9622 Red. masses -- 1.0855 1.0988 1.1006 Frc consts -- 7.1453 7.3130 7.3772 IR Inten -- 5.0297 49.2458 18.1247 Raman Activ -- 122.1955 25.9083 232.7326 Depolar (P) -- 0.6687 0.7500 0.1020 Depolar (U) -- 0.8014 0.8571 0.1851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.05 0.01 0.00 -0.04 0.00 2 6 0.00 0.02 0.03 0.01 -0.01 -0.04 0.01 -0.02 -0.05 3 6 0.00 -0.02 0.03 0.01 -0.01 0.04 -0.01 0.02 -0.05 4 6 0.00 0.05 0.00 0.00 -0.05 -0.01 0.00 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 -0.19 -0.35 -0.06 0.20 0.39 -0.08 0.27 0.51 8 1 -0.03 0.58 -0.01 -0.03 0.54 -0.01 -0.02 0.40 -0.01 9 1 0.03 -0.58 -0.01 -0.03 0.54 0.01 0.02 -0.40 -0.01 10 1 0.01 -0.02 -0.03 -0.01 0.02 0.03 0.01 -0.02 -0.03 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 1 -0.01 0.02 -0.03 -0.01 0.02 -0.03 -0.01 0.02 -0.03 14 1 -0.06 0.19 -0.35 -0.06 0.20 -0.39 0.08 -0.27 0.51 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 354.48592 355.05552 667.38560 X 0.08260 0.00000 0.99658 Y 0.99658 0.00000 -0.08260 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24434 0.24394 0.12978 Rotational constants (GHZ): 5.09115 5.08298 2.70420 Zero-point vibrational energy 346681.6 (Joules/Mol) 82.85890 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 284.63 474.39 758.64 821.62 897.13 (Kelvin) 1100.03 1214.51 1249.41 1291.73 1389.51 1421.82 1590.33 1606.95 1631.02 1652.77 1698.91 1886.17 1919.18 1930.70 2015.40 2133.50 2175.31 2212.50 2262.11 2356.37 2369.42 2594.80 2678.08 4564.24 4576.27 4667.97 4670.44 4798.80 4809.00 4835.76 4852.93 Zero-point correction= 0.132044 (Hartree/Particle) Thermal correction to Energy= 0.136877 Thermal correction to Enthalpy= 0.137821 Thermal correction to Gibbs Free Energy= 0.104624 Sum of electronic and zero-point Energies= -230.411187 Sum of electronic and thermal Energies= -230.406354 Sum of electronic and thermal Enthalpies= -230.405410 Sum of electronic and thermal Free Energies= -230.438607 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.891 18.005 69.869 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.555 Vibrational 84.114 12.043 6.259 Vibration 1 0.637 1.843 2.153 Vibration 2 0.713 1.616 1.261 Vibration 3 0.882 1.190 0.593 Vibration 4 0.927 1.094 0.502 Q Log10(Q) Ln(Q) Total Bot 0.752602D-48 -48.123434 -110.808303 Total V=0 0.409721D+13 12.612488 29.041327 Vib (Bot) 0.515245D-60 -60.287987 -138.818219 Vib (Bot) 1 0.100874D+01 0.003779 0.008702 Vib (Bot) 2 0.566782D+00 -0.246584 -0.567780 Vib (Bot) 3 0.304075D+00 -0.517019 -1.190481 Vib (Bot) 4 0.269229D+00 -0.569877 -1.312191 Vib (V=0) 0.280502D+01 0.447936 1.031411 Vib (V=0) 1 0.162586D+01 0.211083 0.486035 Vib (V=0) 2 0.125581D+01 0.098922 0.227777 Vib (V=0) 3 0.108520D+01 0.035511 0.081766 Vib (V=0) 4 0.106788D+01 0.028521 0.065673 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.518743D+05 4.714952 10.856579 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082753 -0.000082382 -0.000010764 2 6 0.000126436 -0.000023323 -0.000013653 3 6 -0.000126436 0.000023323 -0.000013653 4 6 0.000082753 0.000082382 -0.000010764 5 6 -0.000049968 -0.000030770 0.000025675 6 6 0.000049968 0.000030770 0.000025675 7 1 -0.000008666 -0.000014086 0.000003332 8 1 -0.000013215 0.000030692 -0.000003298 9 1 0.000013215 -0.000030692 -0.000003298 10 1 -0.000002194 -0.000005182 0.000022657 11 1 -0.000025344 0.000016775 -0.000023948 12 1 0.000025344 -0.000016775 -0.000023948 13 1 0.000002194 0.000005182 0.000022657 14 1 0.000008666 0.000014086 0.000003332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126436 RMS 0.000042552 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 --- 0.00264 0.00902 0.02174 0.02299 0.04381 Eigenvalues --- 0.04646 0.05873 0.06117 0.06263 0.06535 Eigenvalues --- 0.07178 0.08651 0.09606 0.09718 0.10472 Eigenvalues --- 0.13432 0.15532 0.16431 0.21120 0.21327 Eigenvalues --- 0.24416 0.26959 0.32818 0.39187 0.39707 Eigenvalues --- 0.58939 0.64791 0.76291 0.81496 0.88717 Eigenvalues --- 0.89348 0.93690 1.03891 1.05689 1.58754 Eigenvalues --- 1.67385 Angle between quadratic step and forces= 75.43 degrees. ClnCor: largest displacement from symmetrization is 2.20D-13 for atom 9. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.23D-15 for atom 8. TrRot= 0.000000 0.000000 -0.000025 0.000002 0.000000 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.09749 -0.00008 0.00000 -0.00048 -0.00049 0.09700 Y1 2.68193 -0.00008 0.00000 -0.00023 -0.00023 2.68169 Z1 0.22851 -0.00001 0.00000 -0.00018 -0.00020 0.22831 X2 -0.09749 0.00013 0.00000 0.00011 0.00011 -0.09739 Y2 1.39094 -0.00002 0.00000 -0.00009 -0.00009 1.39085 Z2 2.35866 -0.00001 0.00000 -0.00006 -0.00008 2.35858 X3 0.09749 -0.00013 0.00000 -0.00011 -0.00011 0.09739 Y3 -1.39094 0.00002 0.00000 0.00009 0.00009 -1.39085 Z3 2.35866 -0.00001 0.00000 -0.00006 -0.00008 2.35858 X4 -0.09749 0.00008 0.00000 0.00048 0.00049 -0.09700 Y4 -2.68193 0.00008 0.00000 0.00023 0.00023 -2.68169 Z4 0.22851 -0.00001 0.00000 -0.00018 -0.00020 0.22831 X5 -0.59503 -0.00005 0.00000 -0.00060 -0.00060 -0.59562 Y5 -1.33194 -0.00003 0.00000 0.00025 0.00025 -1.33169 Z5 -2.25524 0.00003 0.00000 0.00011 0.00009 -2.25516 X6 0.59503 0.00005 0.00000 0.00060 0.00060 0.59562 Y6 1.33194 0.00003 0.00000 -0.00025 -0.00025 1.33169 Z6 -2.25524 0.00003 0.00000 0.00011 0.00009 -2.25516 X7 -0.37943 -0.00001 0.00000 -0.00060 -0.00061 -0.38004 Y7 2.33043 -0.00001 0.00000 -0.00021 -0.00021 2.33022 Z7 4.13306 0.00000 0.00000 -0.00011 -0.00014 4.13292 X8 -0.00006 -0.00001 0.00000 -0.00132 -0.00134 -0.00140 Y8 4.70767 0.00003 0.00000 -0.00019 -0.00019 4.70748 Z8 0.21667 0.00000 0.00000 -0.00035 -0.00038 0.21629 X9 0.00006 0.00001 0.00000 0.00132 0.00134 0.00140 Y9 -4.70767 -0.00003 0.00000 0.00019 0.00019 -4.70748 Z9 0.21667 0.00000 0.00000 -0.00035 -0.00038 0.21629 X10 0.14460 0.00000 0.00000 -0.00162 -0.00161 0.14299 Y10 -2.42213 -0.00001 0.00000 -0.00006 -0.00006 -2.42219 Z10 -3.82226 0.00002 0.00000 -0.00010 -0.00012 -3.82238 X11 -2.62855 -0.00003 0.00000 -0.00068 -0.00068 -2.62923 Y11 -1.17088 0.00002 0.00000 0.00128 0.00127 -1.16961 Z11 -2.51900 -0.00002 0.00000 0.00086 0.00083 -2.51817 X12 2.62855 0.00003 0.00000 0.00068 0.00068 2.62923 Y12 1.17088 -0.00002 0.00000 -0.00128 -0.00127 1.16961 Z12 -2.51900 -0.00002 0.00000 0.00086 0.00083 -2.51817 X13 -0.14460 0.00000 0.00000 0.00162 0.00161 -0.14299 Y13 2.42213 0.00001 0.00000 0.00006 0.00006 2.42219 Z13 -3.82226 0.00002 0.00000 -0.00010 -0.00012 -3.82238 X14 0.37943 0.00001 0.00000 0.00060 0.00061 0.38004 Y14 -2.33043 0.00001 0.00000 0.00021 0.00021 -2.33022 Z14 4.13306 0.00000 0.00000 -0.00011 -0.00014 4.13292 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001610 0.001800 YES RMS Displacement 0.000639 0.001200 YES Predicted change in Energy=-1.437760D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-130|Freq|RHF|3-21G|C6H8|SL4911|01-Dec-2013| 0||# freq hf/3-21g geom=connectivity||Cyclohexadiene_HF_Opt_Freq||0,1| C,0.051592,1.419214,0.12092|C,-0.051592,0.736053,1.248149|C,0.051592,- 0.736053,1.248149|C,-0.051592,-1.419214,0.12092|C,-0.314874,-0.704834, -1.193423|C,0.314874,0.704834,-1.193423|H,-0.200787,1.233211,2.187122| H,-0.000032,2.491194,0.114656|H,0.000032,-2.491194,0.114656|H,0.076518 ,-1.281735,-2.022653|H,-1.390971,-0.619605,-1.333|H,1.390971,0.619605, -1.333|H,-0.076518,1.281735,-2.022653|H,0.200787,-1.233211,2.187122||V ersion=EM64W-G09RevD.01|State=1-A|HF=-230.5432311|RMSD=6.989e-009|RMSF =4.255e-005|ZeroPoint=0.1320441|Thermal=0.1368767|Dipole=0.,0.,-0.1534 665|DipoleDeriv=-0.2195307,0.0501226,-0.0945066,-0.0639073,-0.0339618, 0.0285241,-0.0642012,-0.036138,0.0584539,-0.1855612,-0.0642193,-0.0559 687,-0.0041215,0.0974959,0.0905131,-0.0189339,0.2578247,-0.0034063,-0. 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266,-0.00000867,-0.00001409,-0.00000333|||@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 01 15:46:27 2013.