Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6764. 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 20-Jan-2016 ****************************************** %chk=H:\Transition structures experiment\OTRAP(g) 0 K Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq=readisotopes b3lyp/6-31g geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2,88=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=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=1,88=2/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.56272 0.17963 -0.5056 H 0.24563 -0.15799 -1.50366 H 0.66988 1.27157 -0.56084 C -0.56272 -0.17963 0.5056 H -0.66988 -1.27157 0.56084 H -0.24563 0.15799 1.50366 C -1.88597 0.44715 0.14808 H -1.89678 1.53829 0.11509 C 1.88597 -0.44715 -0.14808 H 1.89678 -1.53829 -0.11509 C -3.00743 -0.22598 -0.13492 H -3.04214 -1.31306 -0.11541 H -3.93294 0.28027 -0.39269 C 3.00743 0.22598 0.13492 H 3.04214 1.31306 0.11541 H 3.93294 -0.28027 0.39269 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 0.562715 0.179630 -0.505595 2 1 0 0.245627 -0.157990 -1.503657 3 1 0 0.669881 1.271567 -0.560835 4 6 0 -0.562715 -0.179630 0.505595 5 1 0 -0.669881 -1.271567 0.560835 6 1 0 -0.245627 0.157990 1.503657 7 6 0 -1.885965 0.447150 0.148076 8 1 0 -1.896780 1.538289 0.115087 9 6 0 1.885965 -0.447150 -0.148076 10 1 0 1.896780 -1.538289 -0.115087 11 6 0 -3.007431 -0.225984 -0.134915 12 1 0 -3.042138 -1.313059 -0.115412 13 1 0 -3.932944 0.280267 -0.392687 14 6 0 3.007431 0.225984 0.134915 15 1 0 3.042138 1.313059 0.115412 16 1 0 3.932944 -0.280267 0.392687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100300 0.000000 3 H 1.098573 1.764239 0.000000 4 C 1.555045 2.165867 2.182324 0.000000 5 H 2.182324 2.518002 3.085553 1.098573 0.000000 6 H 2.165867 3.063513 2.518002 1.100300 1.764239 7 C 2.548507 2.763711 2.777511 1.507204 2.145511 8 H 2.877554 3.176099 2.667538 2.209858 3.098268 9 C 1.507204 2.147539 2.145511 2.548507 2.777511 10 H 2.209858 2.561183 3.098268 2.877554 2.667538 11 C 3.612183 3.529938 3.993331 2.527655 2.653573 12 H 3.921139 3.751107 4.545083 2.796042 2.467111 13 H 4.498203 4.345892 4.711364 3.518076 3.736974 14 C 2.527655 3.234179 2.653573 3.612183 3.993331 15 H 2.796042 3.550471 2.467111 3.921139 4.545083 16 H 3.518076 4.148178 3.736974 4.498203 4.711364 6 7 8 9 10 6 H 0.000000 7 C 2.147539 0.000000 8 H 2.561183 1.091691 0.000000 9 C 2.763711 3.887793 4.280232 0.000000 10 H 3.176099 4.280232 4.889725 1.091691 0.000000 11 C 3.234179 1.338237 2.099692 4.898409 5.076793 12 H 3.550471 2.122380 3.081422 5.003705 4.944051 13 H 4.148178 2.123770 2.446716 5.869299 6.113092 14 C 3.529938 4.898409 5.076793 1.338237 2.099692 15 H 3.751107 5.003705 4.944051 2.122380 3.081422 16 H 4.345892 5.869299 6.113092 2.123770 2.446716 11 12 13 14 15 11 C 0.000000 12 H 1.087804 0.000000 13 H 1.085961 1.846376 0.000000 14 C 6.037851 6.247288 6.960612 0.000000 15 H 6.247288 6.630851 7.069412 1.087804 0.000000 16 H 6.960612 7.069412 7.924847 1.085961 1.846376 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562715 0.179630 -0.505595 2 1 0 0.245627 -0.157990 -1.503657 3 1 0 0.669881 1.271567 -0.560835 4 6 0 -0.562715 -0.179630 0.505595 5 1 0 -0.669881 -1.271567 0.560835 6 1 0 -0.245627 0.157990 1.503657 7 6 0 -1.885965 0.447150 0.148076 8 1 0 -1.896780 1.538289 0.115087 9 6 0 1.885965 -0.447150 -0.148076 10 1 0 1.896780 -1.538289 -0.115087 11 6 0 -3.007431 -0.225984 -0.134915 12 1 0 -3.042138 -1.313059 -0.115412 13 1 0 -3.932944 0.280267 -0.392687 14 6 0 3.007431 0.225984 0.134915 15 1 0 3.042138 1.313059 0.115412 16 1 0 3.932944 -0.280267 0.392687 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2215250 1.3272356 1.3069305 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9939057972 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 74 RedAO= T EigKep= 3.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -234.559704580 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=5790942. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 7.67D+01 5.79D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.28D+01 9.12D-01. 27 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 4.63D-01 1.23D-01. 27 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 3.29D-03 1.09D-02. 27 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 9.49D-06 4.23D-04. 15 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 8.30D-09 1.10D-05. 3 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 6.42D-12 3.34D-07. 1 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 4.04D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 62.37 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 (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18545 -10.18543 -10.18324 -10.18313 -10.17254 Alpha occ. eigenvalues -- -10.17254 -0.81136 -0.77188 -0.71271 -0.63349 Alpha occ. eigenvalues -- -0.55829 -0.54956 -0.47720 -0.46110 -0.44234 Alpha occ. eigenvalues -- -0.40362 -0.40283 -0.38156 -0.35140 -0.33861 Alpha occ. eigenvalues -- -0.33001 -0.26066 -0.24745 Alpha virt. eigenvalues -- 0.01853 0.02598 0.10948 0.11310 0.12772 Alpha virt. eigenvalues -- 0.14645 0.15077 0.15753 0.18697 0.18726 Alpha virt. eigenvalues -- 0.19154 0.20511 0.24126 0.29709 0.31282 Alpha virt. eigenvalues -- 0.37515 0.37802 0.51112 0.53619 0.54642 Alpha virt. eigenvalues -- 0.55110 0.56899 0.59160 0.62540 0.62968 Alpha virt. eigenvalues -- 0.66087 0.67259 0.70883 0.71126 0.71903 Alpha virt. eigenvalues -- 0.76224 0.79256 0.81434 0.85460 0.87027 Alpha virt. eigenvalues -- 0.90300 0.90670 0.94141 0.95225 0.96386 Alpha virt. eigenvalues -- 0.96970 0.99070 1.00336 1.03521 1.14084 Alpha virt. eigenvalues -- 1.22045 1.23455 1.36524 1.37189 1.41494 Alpha virt. eigenvalues -- 1.61970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139062 0.366614 0.374507 0.303384 -0.041862 -0.046741 2 H 0.366614 0.606960 -0.036577 -0.046741 -0.004790 0.006206 3 H 0.374507 -0.036577 0.608856 -0.041862 0.005277 -0.004790 4 C 0.303384 -0.046741 -0.041862 5.139062 0.374507 0.366614 5 H -0.041862 -0.004790 0.005277 0.374507 0.608856 -0.036577 6 H -0.046741 0.006206 -0.004790 0.366614 -0.036577 0.606960 7 C -0.043391 0.000634 -0.001581 0.346884 -0.044650 -0.036545 8 H -0.002138 -0.000237 0.003890 -0.053855 0.005020 -0.002143 9 C 0.346884 -0.036545 -0.044650 -0.043391 -0.001581 0.000634 10 H -0.053855 -0.002143 0.005020 -0.002138 0.003890 -0.000237 11 C -0.001160 0.001681 0.000086 -0.038250 -0.005178 0.000857 12 H 0.000189 0.000071 0.000016 -0.011369 0.006146 0.000182 13 H -0.000107 -0.000053 0.000008 0.004762 0.000114 -0.000208 14 C -0.038250 0.000857 -0.005178 -0.001160 0.000086 0.001681 15 H -0.011369 0.000182 0.006146 0.000189 0.000016 0.000071 16 H 0.004762 -0.000208 0.000114 -0.000107 0.000008 -0.000053 7 8 9 10 11 12 1 C -0.043391 -0.002138 0.346884 -0.053855 -0.001160 0.000189 2 H 0.000634 -0.000237 -0.036545 -0.002143 0.001681 0.000071 3 H -0.001581 0.003890 -0.044650 0.005020 0.000086 0.000016 4 C 0.346884 -0.053855 -0.043391 -0.002138 -0.038250 -0.011369 5 H -0.044650 0.005020 -0.001581 0.003890 -0.005178 0.006146 6 H -0.036545 -0.002143 0.000634 -0.000237 0.000857 0.000182 7 C 4.860322 0.370679 0.004857 0.000060 0.648069 -0.040185 8 H 0.370679 0.609015 0.000060 0.000004 -0.045469 0.005558 9 C 0.004857 0.000060 4.860322 0.370679 -0.000072 -0.000004 10 H 0.000060 0.000004 0.370679 0.609015 0.000001 -0.000001 11 C 0.648069 -0.045469 -0.000072 0.000001 4.999685 0.374874 12 H -0.040185 0.005558 -0.000004 -0.000001 0.374874 0.585066 13 H -0.026325 -0.007380 0.000002 0.000000 0.365961 -0.041580 14 C -0.000072 0.000001 0.648069 -0.045469 0.000000 0.000000 15 H -0.000004 -0.000001 -0.040185 0.005558 0.000000 0.000000 16 H 0.000002 0.000000 -0.026325 -0.007380 0.000000 0.000000 13 14 15 16 1 C -0.000107 -0.038250 -0.011369 0.004762 2 H -0.000053 0.000857 0.000182 -0.000208 3 H 0.000008 -0.005178 0.006146 0.000114 4 C 0.004762 -0.001160 0.000189 -0.000107 5 H 0.000114 0.000086 0.000016 0.000008 6 H -0.000208 0.001681 0.000071 -0.000053 7 C -0.026325 -0.000072 -0.000004 0.000002 8 H -0.007380 0.000001 -0.000001 0.000000 9 C 0.000002 0.648069 -0.040185 -0.026325 10 H 0.000000 -0.045469 0.005558 -0.007380 11 C 0.365961 0.000000 0.000000 0.000000 12 H -0.041580 0.000000 0.000000 0.000000 13 H 0.581275 0.000000 0.000000 0.000000 14 C 0.000000 4.999685 0.374874 0.365961 15 H 0.000000 0.374874 0.585066 -0.041580 16 H 0.000000 0.365961 -0.041580 0.581275 Mulliken charges: 1 1 C -0.296530 2 H 0.144091 3 H 0.130716 4 C -0.296530 5 H 0.130716 6 H 0.144091 7 C -0.038753 8 H 0.116995 9 C -0.038753 10 H 0.116995 11 C -0.301085 12 H 0.121036 13 H 0.123530 14 C -0.301085 15 H 0.121036 16 H 0.123530 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021723 4 C -0.021723 7 C 0.078242 9 C 0.078242 11 C -0.056519 14 C -0.056519 APT charges: 1 1 C 0.085227 2 H -0.034372 3 H -0.032703 4 C 0.085227 5 H -0.032703 6 H -0.034372 7 C 0.064187 8 H -0.006322 9 C 0.064187 10 H -0.006322 11 C -0.121408 12 H 0.025757 13 H 0.019634 14 C -0.121408 15 H 0.025757 16 H 0.019634 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018153 4 C 0.018153 7 C 0.057865 9 C 0.057865 11 C -0.076018 14 C -0.076018 Electronic spatial extent (au): = 931.2340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5760 YY= -35.9652 ZZ= -40.7960 XY= -0.1109 XZ= 1.1522 YZ= 0.0650 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1303 YY= 2.4805 ZZ= -2.3503 XY= -0.1109 XZ= 1.1522 YZ= 0.0650 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1048.4771 YYYY= -100.6461 ZZZZ= -84.6904 XXXY= -7.5095 XXXZ= 28.4455 YYYX= -0.6942 YYYZ= 1.0401 ZZZX= -0.1692 ZZZY= 2.0032 XXYY= -188.9319 XXZZ= -217.9947 YYZZ= -33.4806 XXYZ= -1.6478 YYXZ= 0.4009 ZZXY= -0.8762 N-N= 2.109939057972D+02 E-N=-9.647272828882D+02 KE= 2.331488403536D+02 Symmetry AG KE= 1.181512082841D+02 Symmetry AU KE= 1.149976320695D+02 Exact polarizability: 92.138 9.210 58.640 9.902 1.263 36.340 Approx polarizability: 115.818 21.241 85.850 16.964 4.665 48.573 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 --- -6.4297 -3.0165 -1.1459 -0.0008 0.0002 0.0005 Low frequencies --- 71.1465 79.3785 116.3718 Diagonal vibrational polarizability: 1.6107388 1.0425071 4.6384408 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 AU AU AG Frequencies -- 71.1465 79.3785 116.3715 Red. masses -- 2.6942 2.6568 2.4471 Frc consts -- 0.0080 0.0099 0.0195 IR Inten -- 0.0189 0.1123 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.13 0.01 0.18 0.05 -0.06 -0.09 -0.10 2 1 -0.05 -0.02 0.13 -0.05 0.30 0.03 -0.18 -0.25 0.00 3 1 -0.04 -0.01 0.11 0.11 0.18 0.15 -0.06 -0.10 -0.29 4 6 -0.03 -0.01 0.13 0.01 0.18 0.05 0.06 0.09 0.10 5 1 -0.04 -0.01 0.11 0.11 0.18 0.15 0.06 0.10 0.29 6 1 -0.05 -0.02 0.13 -0.05 0.30 0.03 0.18 0.25 0.00 7 6 -0.02 0.00 0.10 -0.05 0.00 -0.05 0.03 0.04 0.13 8 1 -0.07 0.01 0.32 -0.19 -0.01 -0.18 -0.06 0.04 0.29 9 6 -0.02 0.00 0.10 -0.05 0.00 -0.05 -0.03 -0.04 -0.13 10 1 -0.07 0.01 0.32 -0.19 -0.01 -0.18 0.06 -0.04 -0.29 11 6 0.06 0.00 -0.21 0.04 -0.18 0.00 0.12 -0.02 -0.10 12 1 0.11 0.00 -0.45 0.18 -0.18 0.12 0.23 -0.03 -0.27 13 1 0.07 0.01 -0.25 -0.02 -0.33 -0.09 0.10 -0.07 -0.12 14 6 0.06 0.00 -0.21 0.04 -0.18 0.00 -0.12 0.02 0.10 15 1 0.11 0.00 -0.45 0.18 -0.18 0.12 -0.23 0.03 0.27 16 1 0.07 0.01 -0.25 -0.02 -0.33 -0.09 -0.10 0.07 0.12 4 5 6 AU AG AG Frequencies -- 223.9719 354.9742 402.7705 Red. masses -- 1.7854 2.5502 1.9812 Frc consts -- 0.0528 0.1893 0.1894 IR Inten -- 0.1773 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.14 -0.07 0.08 -0.01 0.06 -0.03 0.08 2 1 -0.10 0.05 0.13 -0.11 0.22 -0.04 0.09 0.17 0.00 3 1 -0.03 -0.03 0.21 -0.06 0.09 0.15 0.23 -0.04 0.24 4 6 -0.02 -0.04 0.14 0.07 -0.08 0.01 -0.06 0.03 -0.08 5 1 -0.03 -0.03 0.21 0.06 -0.09 -0.15 -0.23 0.04 -0.24 6 1 -0.10 0.05 0.13 0.11 -0.22 0.04 -0.09 -0.17 0.00 7 6 0.04 -0.02 -0.10 0.17 -0.01 -0.04 -0.03 0.15 -0.02 8 1 0.17 -0.03 -0.41 0.30 -0.01 -0.28 -0.12 0.15 0.09 9 6 0.04 -0.02 -0.10 -0.17 0.01 0.04 0.03 -0.15 0.02 10 1 0.17 -0.03 -0.41 -0.30 0.01 0.28 0.12 -0.15 -0.09 11 6 -0.01 0.05 -0.03 0.17 0.01 0.02 0.08 -0.05 0.04 12 1 -0.17 0.06 0.26 0.12 0.01 0.27 0.38 -0.06 -0.01 13 1 0.08 0.10 -0.27 0.21 -0.01 -0.18 -0.08 -0.29 0.15 14 6 -0.01 0.05 -0.03 -0.17 -0.01 -0.02 -0.08 0.05 -0.04 15 1 -0.17 0.06 0.26 -0.12 -0.01 -0.27 -0.38 0.06 0.01 16 1 0.08 0.10 -0.27 -0.21 0.01 0.18 0.08 0.29 -0.15 7 8 9 AU AG AU Frequencies -- 471.3695 632.8801 679.9311 Red. masses -- 1.9512 1.5448 1.4705 Frc consts -- 0.2554 0.3646 0.4006 IR Inten -- 2.6711 0.0000 25.0205 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 0.00 -0.03 -0.01 0.05 0.03 0.03 -0.05 2 1 0.06 0.27 -0.05 0.08 -0.18 0.06 0.17 -0.13 -0.04 3 1 0.29 0.05 0.18 -0.11 -0.01 -0.11 0.06 0.02 -0.20 4 6 0.10 0.06 0.00 0.03 0.01 -0.05 0.03 0.03 -0.05 5 1 0.29 0.05 0.18 0.11 0.01 0.11 0.06 0.02 -0.20 6 1 0.06 0.27 -0.05 -0.08 0.18 -0.06 0.17 -0.13 -0.04 7 6 0.00 -0.13 0.01 0.08 -0.04 -0.10 -0.04 -0.01 0.12 8 1 -0.03 -0.12 0.10 0.03 -0.03 0.22 0.01 -0.02 -0.19 9 6 0.00 -0.13 0.01 -0.08 0.04 0.10 -0.04 -0.01 0.12 10 1 -0.03 -0.12 0.10 -0.03 0.03 -0.22 0.01 -0.02 -0.19 11 6 -0.10 0.03 -0.02 0.03 0.01 0.03 -0.01 -0.01 -0.02 12 1 -0.33 0.03 -0.18 0.05 0.01 -0.31 -0.14 0.00 0.28 13 1 -0.01 0.26 0.10 -0.05 0.09 0.50 0.13 0.02 -0.48 14 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 -0.01 -0.01 -0.02 15 1 -0.33 0.03 -0.18 -0.05 -0.01 0.31 -0.14 0.00 0.28 16 1 -0.01 0.26 0.10 0.05 -0.09 -0.50 0.13 0.02 -0.48 10 11 12 AU AU AG Frequencies -- 806.4948 946.9860 956.4335 Red. masses -- 1.2222 2.3250 1.5517 Frc consts -- 0.4684 1.2284 0.8363 IR Inten -- 5.0296 0.4617 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.05 0.16 -0.07 0.05 -0.01 0.11 -0.07 2 1 0.16 0.39 -0.26 0.19 -0.07 0.04 0.00 -0.07 -0.02 3 1 -0.05 -0.02 0.46 0.17 -0.08 0.07 -0.18 0.11 -0.18 4 6 -0.04 -0.05 -0.05 0.16 -0.07 0.05 0.01 -0.11 0.07 5 1 -0.05 -0.02 0.46 0.17 -0.08 0.07 0.18 -0.11 0.18 6 1 0.16 0.39 -0.26 0.19 -0.07 0.04 0.00 0.07 0.02 7 6 0.00 0.01 0.04 -0.07 0.08 -0.03 -0.02 0.03 -0.03 8 1 0.09 0.01 0.00 0.04 0.08 0.00 0.22 0.03 0.06 9 6 0.00 0.01 0.04 -0.07 0.08 -0.03 0.02 -0.03 0.03 10 1 0.09 0.01 0.00 0.04 0.08 0.00 -0.22 -0.03 -0.06 11 6 0.02 0.01 0.00 -0.11 0.03 -0.03 -0.05 0.05 -0.03 12 1 0.10 0.01 0.05 0.29 0.01 0.05 0.35 0.03 0.11 13 1 0.01 -0.06 -0.11 -0.33 -0.39 -0.07 -0.29 -0.34 0.08 14 6 0.02 0.01 0.00 -0.11 0.03 -0.03 0.05 -0.05 0.03 15 1 0.10 0.01 0.05 0.29 0.01 0.05 -0.35 -0.03 -0.11 16 1 0.01 -0.06 -0.11 -0.33 -0.39 -0.07 0.29 0.34 -0.08 13 14 15 AG AU AG Frequencies -- 975.3351 977.3228 1016.7143 Red. masses -- 1.3190 1.3375 1.8249 Frc consts -- 0.7393 0.7527 1.1115 IR Inten -- 0.0000 103.6489 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 0.00 0.00 0.16 0.04 0.04 2 1 0.05 -0.06 0.02 0.02 0.01 -0.01 0.36 -0.27 0.08 3 1 -0.04 0.02 -0.06 0.00 0.00 0.01 0.04 0.03 -0.22 4 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.16 -0.04 -0.04 5 1 0.04 -0.02 0.06 0.00 0.00 0.01 -0.04 -0.03 0.22 6 1 -0.05 0.06 -0.02 0.02 0.01 -0.01 -0.36 0.27 -0.08 7 6 0.01 0.00 -0.02 -0.01 0.00 0.03 0.03 -0.04 0.04 8 1 0.07 0.00 -0.01 -0.01 0.00 0.04 0.12 -0.04 0.28 9 6 -0.01 0.00 0.02 -0.01 0.00 0.03 -0.03 0.04 -0.04 10 1 -0.07 0.00 0.01 -0.01 0.00 0.04 -0.12 0.04 -0.28 11 6 -0.03 0.01 0.11 0.03 0.00 -0.11 0.06 0.01 0.00 12 1 0.18 -0.01 -0.46 -0.13 0.01 0.51 -0.01 0.02 0.28 13 1 0.10 -0.05 -0.46 -0.12 0.01 0.44 0.11 0.04 -0.13 14 6 0.03 -0.01 -0.11 0.03 0.00 -0.11 -0.06 -0.01 0.00 15 1 -0.18 0.01 0.46 -0.13 0.01 0.51 0.01 -0.02 -0.28 16 1 -0.10 0.05 0.46 -0.12 0.01 0.44 -0.11 -0.04 0.13 16 17 18 AG AU AG Frequencies -- 1035.5688 1047.1838 1056.9533 Red. masses -- 2.3585 1.1061 1.4123 Frc consts -- 1.4902 0.7146 0.9296 IR Inten -- 0.0000 19.6234 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.04 0.20 -0.01 0.00 0.00 0.02 0.00 0.08 2 1 -0.08 -0.18 0.22 -0.10 0.04 0.01 0.07 -0.12 0.09 3 1 -0.33 -0.03 0.05 0.06 -0.01 -0.03 -0.05 0.00 -0.08 4 6 0.14 0.04 -0.20 -0.01 0.00 0.00 -0.02 0.00 -0.08 5 1 0.33 0.03 -0.05 0.06 -0.01 -0.03 0.05 0.00 0.08 6 1 0.08 0.18 -0.22 -0.10 0.04 0.01 -0.07 0.12 -0.09 7 6 -0.02 0.00 0.02 0.02 -0.01 -0.06 -0.02 -0.01 0.10 8 1 0.00 0.01 0.25 -0.08 0.01 0.55 0.22 -0.03 -0.54 9 6 0.02 0.00 -0.02 0.02 -0.01 -0.06 0.02 0.01 -0.10 10 1 0.00 -0.01 -0.25 -0.08 0.01 0.55 -0.22 0.03 0.54 11 6 -0.03 0.02 -0.02 0.00 0.01 0.02 0.01 0.01 -0.02 12 1 0.06 0.02 0.30 -0.02 0.02 0.30 0.10 0.00 -0.20 13 1 -0.05 -0.14 -0.25 0.05 -0.04 -0.27 -0.06 -0.01 0.21 14 6 0.03 -0.02 0.02 0.00 0.01 0.02 -0.01 -0.01 0.02 15 1 -0.06 -0.02 -0.30 -0.02 0.02 0.30 -0.10 0.00 0.20 16 1 0.05 0.14 0.25 0.05 -0.04 -0.27 0.06 0.01 -0.21 19 20 21 AU AG AU Frequencies -- 1088.1157 1221.4310 1265.2512 Red. masses -- 1.3309 2.1163 1.4085 Frc consts -- 0.9285 1.8602 1.3285 IR Inten -- 9.9536 0.0000 1.2570 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.02 -0.02 0.15 0.01 -0.03 0.07 0.03 2 1 0.29 -0.06 -0.04 -0.05 -0.16 0.12 0.47 -0.12 -0.07 3 1 -0.29 0.01 0.12 -0.22 0.15 -0.26 -0.40 0.10 -0.04 4 6 0.06 -0.03 0.02 0.02 -0.15 -0.01 -0.03 0.07 0.03 5 1 -0.29 0.01 0.12 0.22 -0.15 0.26 -0.40 0.10 -0.04 6 1 0.29 -0.06 -0.04 0.05 0.16 -0.12 0.47 -0.12 -0.07 7 6 -0.02 0.07 -0.04 -0.06 0.13 -0.02 0.06 -0.08 -0.02 8 1 -0.38 0.07 0.05 -0.28 0.13 -0.07 0.07 -0.08 0.07 9 6 -0.02 0.07 -0.04 0.06 -0.13 0.02 0.06 -0.08 -0.02 10 1 -0.38 0.07 0.05 0.28 -0.13 0.07 0.07 -0.08 0.07 11 6 0.01 -0.05 0.01 0.05 -0.06 0.01 -0.04 0.03 -0.01 12 1 -0.30 -0.04 -0.03 -0.27 -0.04 -0.07 0.14 0.02 0.02 13 1 0.14 0.19 0.00 0.19 0.23 0.04 -0.13 -0.14 0.00 14 6 0.01 -0.05 0.01 -0.05 0.06 -0.01 -0.04 0.03 -0.01 15 1 -0.30 -0.04 -0.03 0.27 0.04 0.07 0.14 0.02 0.02 16 1 0.14 0.19 0.00 -0.19 -0.23 -0.04 -0.13 -0.14 0.00 22 23 24 AU AG AG Frequencies -- 1321.7267 1333.6421 1358.9084 Red. masses -- 1.2771 1.1029 1.2562 Frc consts -- 1.3145 1.1558 1.3667 IR Inten -- 1.3017 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.04 -0.03 -0.03 -0.04 -0.01 -0.03 -0.01 2 1 0.43 -0.04 -0.11 0.47 0.03 -0.21 0.14 0.01 -0.08 3 1 0.47 -0.07 -0.13 -0.39 0.02 0.18 -0.08 -0.02 0.08 4 6 -0.08 -0.01 0.04 0.03 0.03 0.04 0.01 0.03 0.01 5 1 0.47 -0.07 -0.13 0.39 -0.02 -0.18 0.08 0.02 -0.08 6 1 0.43 -0.04 -0.11 -0.47 -0.03 0.21 -0.14 -0.01 0.08 7 6 -0.02 0.03 -0.04 -0.02 0.00 0.01 -0.01 0.06 0.00 8 1 0.16 0.04 0.06 -0.16 0.00 -0.07 0.58 0.08 0.15 9 6 -0.02 0.03 -0.04 0.02 0.00 -0.01 0.01 -0.06 0.00 10 1 0.16 0.04 0.06 0.16 0.00 0.07 -0.58 -0.08 -0.15 11 6 0.01 -0.03 0.01 0.02 0.02 0.00 -0.02 -0.07 0.00 12 1 -0.07 -0.02 -0.04 0.08 0.02 0.02 -0.28 -0.07 -0.07 13 1 0.05 0.07 0.05 0.05 0.06 0.01 0.01 -0.01 0.00 14 6 0.01 -0.03 0.01 -0.02 -0.02 0.00 0.02 0.07 0.00 15 1 -0.07 -0.02 -0.04 -0.08 -0.02 -0.02 0.28 0.07 0.07 16 1 0.05 0.07 0.05 -0.05 -0.06 -0.01 -0.01 0.01 0.00 25 26 27 AU AG AG Frequencies -- 1361.6911 1389.3944 1494.0533 Red. masses -- 1.2240 1.3289 1.1762 Frc consts -- 1.3372 1.5115 1.5469 IR Inten -- 1.4729 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.11 0.03 0.02 -0.02 -0.01 0.01 2 1 -0.07 0.01 0.03 0.40 0.02 -0.14 -0.04 0.14 -0.04 3 1 -0.19 0.05 0.01 0.48 -0.03 -0.24 0.06 -0.01 -0.14 4 6 0.02 0.02 -0.01 0.11 -0.03 -0.02 0.02 0.01 -0.01 5 1 -0.19 0.05 0.01 -0.48 0.03 0.24 -0.06 0.01 0.14 6 1 -0.07 0.01 0.03 -0.40 -0.02 0.14 0.04 -0.14 0.04 7 6 0.01 0.05 0.01 0.01 0.00 0.01 -0.08 -0.01 -0.02 8 1 0.56 0.07 0.15 -0.05 0.00 0.00 0.18 -0.01 0.06 9 6 0.01 0.05 0.01 -0.01 0.00 -0.01 0.08 0.01 0.02 10 1 0.56 0.07 0.15 0.05 0.00 0.00 -0.18 0.01 -0.06 11 6 -0.03 -0.07 -0.01 -0.01 0.00 0.00 -0.01 -0.02 0.00 12 1 -0.29 -0.07 -0.07 -0.06 0.00 0.01 0.41 -0.02 0.11 13 1 -0.03 -0.05 -0.01 -0.04 -0.07 -0.03 0.23 0.42 0.05 14 6 -0.03 -0.07 -0.01 0.01 0.00 0.00 0.01 0.02 0.00 15 1 -0.29 -0.07 -0.07 0.06 0.00 -0.01 -0.41 0.02 -0.11 16 1 -0.03 -0.05 -0.01 0.04 0.07 0.03 -0.23 -0.42 -0.05 28 29 30 AU AG AU Frequencies -- 1497.7800 1527.9266 1540.9132 Red. masses -- 1.1823 1.1006 1.1014 Frc consts -- 1.5627 1.5139 1.5408 IR Inten -- 2.4262 0.0000 8.5274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.03 -0.04 0.04 -0.02 0.04 -0.05 2 1 -0.02 0.08 -0.03 -0.02 0.47 -0.13 0.00 -0.47 0.14 3 1 0.08 -0.02 -0.07 -0.20 -0.02 -0.45 0.15 0.03 0.47 4 6 -0.03 -0.01 0.00 -0.03 0.04 -0.04 -0.02 0.04 -0.05 5 1 0.08 -0.02 -0.07 0.20 0.02 0.45 0.15 0.03 0.47 6 1 -0.02 0.08 -0.03 0.02 -0.47 0.13 0.00 -0.47 0.14 7 6 0.07 0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 8 1 -0.20 0.01 -0.06 -0.03 0.00 0.01 -0.01 0.00 0.02 9 6 0.07 0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 10 1 -0.20 0.01 -0.06 0.03 0.00 -0.01 -0.01 0.00 0.02 11 6 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 12 1 -0.41 0.02 -0.11 -0.10 0.01 -0.02 -0.06 0.00 -0.01 13 1 -0.23 -0.43 -0.05 -0.05 -0.10 -0.01 -0.03 -0.06 -0.01 14 6 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 15 1 -0.41 0.02 -0.11 0.10 -0.01 0.02 -0.06 0.00 -0.01 16 1 -0.23 -0.43 -0.05 0.05 0.10 0.01 -0.03 -0.06 -0.01 31 32 33 AG AU AG Frequencies -- 1724.7654 1728.2446 3016.8037 Red. masses -- 4.3721 4.4473 1.0599 Frc consts -- 7.6630 7.8263 5.6834 IR Inten -- 0.0000 19.4984 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.05 -0.01 -0.01 -0.01 0.01 -0.05 2 1 -0.11 0.04 0.01 -0.08 0.04 -0.01 0.18 0.20 0.56 3 1 0.10 -0.01 0.02 0.13 -0.02 0.00 -0.04 -0.34 0.00 4 6 0.03 0.01 0.01 -0.05 -0.01 -0.01 0.01 -0.01 0.05 5 1 -0.10 0.01 -0.02 0.13 -0.02 0.00 0.04 0.34 0.00 6 1 0.11 -0.04 -0.01 -0.08 0.04 -0.01 -0.18 -0.20 -0.56 7 6 -0.26 -0.10 -0.07 0.27 0.10 0.07 0.00 0.00 0.00 8 1 0.24 -0.13 0.07 -0.25 0.13 -0.07 0.00 0.01 0.00 9 6 0.26 0.10 0.07 0.27 0.10 0.07 0.00 0.00 0.00 10 1 -0.24 0.13 -0.07 -0.25 0.13 -0.07 0.00 -0.01 0.00 11 6 0.22 0.12 0.06 -0.22 -0.12 -0.06 0.00 0.00 0.00 12 1 -0.31 0.17 -0.09 0.31 -0.17 0.09 0.00 -0.01 0.00 13 1 0.02 -0.33 0.02 -0.03 0.32 -0.02 0.00 0.00 0.00 14 6 -0.22 -0.12 -0.06 -0.22 -0.12 -0.06 0.00 0.00 0.00 15 1 0.31 -0.17 0.09 0.31 -0.17 0.09 0.00 0.01 0.00 16 1 -0.02 0.33 -0.02 -0.03 0.32 -0.02 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3026.9345 3057.2996 3080.1140 Red. masses -- 1.0598 1.0966 1.1015 Frc consts -- 5.7211 6.0392 6.1569 IR Inten -- 59.1420 0.0000 36.4622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 -0.06 -0.02 -0.01 -0.06 -0.03 2 1 0.17 0.19 0.52 0.10 0.09 0.30 0.11 0.11 0.35 3 1 -0.04 -0.39 0.00 0.06 0.62 -0.03 0.06 0.57 -0.03 4 6 -0.01 0.02 -0.04 0.01 0.06 0.02 -0.01 -0.06 -0.03 5 1 -0.04 -0.39 0.00 -0.06 -0.62 0.03 0.06 0.57 -0.03 6 1 0.17 0.19 0.52 -0.10 -0.09 -0.30 0.11 0.11 0.35 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.01 0.00 0.00 0.06 0.00 0.00 -0.13 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.13 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 37 38 39 AG AU AU Frequencies -- 3137.1722 3138.4819 3158.2351 Red. masses -- 1.0825 1.0824 1.0689 Frc consts -- 6.2771 6.2818 6.2818 IR Inten -- 0.0000 59.9933 13.7884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 -0.03 0.02 0.02 0.06 0.01 0.00 0.01 3 1 0.00 -0.05 0.00 0.01 0.11 -0.01 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.05 0.00 0.01 0.11 -0.01 0.00 0.01 0.00 6 1 0.01 0.01 0.03 0.02 0.02 0.06 0.01 0.00 0.01 7 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 8 1 -0.01 0.67 -0.02 -0.01 0.66 -0.02 0.00 0.19 -0.01 9 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 10 1 0.01 -0.67 0.02 -0.01 0.66 -0.02 0.00 0.19 -0.01 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 0.01 12 1 0.00 0.11 0.00 0.00 0.10 0.00 -0.01 -0.55 0.01 13 1 0.16 -0.09 0.04 0.16 -0.09 0.04 -0.34 0.20 -0.09 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 0.01 15 1 0.00 -0.11 0.00 0.00 0.10 0.00 -0.01 -0.55 0.01 16 1 -0.16 0.09 -0.04 0.16 -0.09 0.04 -0.34 0.20 -0.09 40 41 42 AG AG AU Frequencies -- 3158.4484 3243.0007 3243.0456 Red. masses -- 1.0690 1.1140 1.1140 Frc consts -- 6.2829 6.9027 6.9030 IR Inten -- 0.0000 0.0000 56.3544 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 0.00 0.00 2 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.00 -0.19 0.01 0.00 0.08 0.00 0.00 -0.09 0.00 9 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.00 0.19 -0.01 0.00 -0.08 0.00 0.00 -0.09 0.00 11 6 -0.04 -0.03 -0.01 0.04 -0.06 0.01 -0.04 0.06 -0.01 12 1 0.01 0.55 -0.01 0.02 0.43 -0.01 -0.02 -0.43 0.01 13 1 0.34 -0.20 0.09 -0.47 0.25 -0.13 0.47 -0.25 0.13 14 6 0.04 0.03 0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 15 1 -0.01 -0.55 0.01 -0.02 -0.43 0.01 -0.02 -0.43 0.01 16 1 -0.34 0.20 -0.09 0.47 -0.25 0.13 0.47 -0.25 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 111.255951359.774551380.90064 X 0.99999 -0.00059 0.00536 Y 0.00025 0.99796 0.06378 Z -0.00538 -0.06377 0.99795 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.77851 0.06370 0.06272 Rotational constants (GHZ): 16.22153 1.32724 1.30693 Zero-point vibrational energy 376615.3 (Joules/Mol) 90.01322 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.36 114.21 167.43 322.25 510.73 (Kelvin) 579.50 678.19 910.57 978.27 1160.36 1362.50 1376.09 1403.29 1406.15 1462.82 1489.95 1506.66 1520.72 1565.55 1757.36 1820.41 1901.67 1918.81 1955.16 1959.17 1999.03 2149.61 2154.97 2198.34 2217.03 2481.55 2486.56 4340.50 4355.08 4398.77 4431.59 4513.69 4515.57 4543.99 4544.30 4665.95 4666.01 Zero-point correction= 0.143445 (Hartree/Particle) Thermal correction to Energy= 0.150739 Thermal correction to Enthalpy= 0.151683 Thermal correction to Gibbs Free Energy= 0.111824 Sum of electronic and zero-point Energies= -234.416259 Sum of electronic and thermal Energies= -234.408966 Sum of electronic and thermal Enthalpies= -234.408021 Sum of electronic and thermal Free Energies= -234.447881 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.590 25.089 83.892 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.838 Vibrational 92.813 19.128 17.925 Vibration 1 0.598 1.968 4.121 Vibration 2 0.600 1.963 3.906 Vibration 3 0.608 1.936 3.160 Vibration 4 0.649 1.805 1.927 Vibration 5 0.731 1.565 1.144 Vibration 6 0.768 1.464 0.953 Vibration 7 0.828 1.314 0.734 Q Log10(Q) Ln(Q) Total Bot 0.367169D-51 -51.435134 -118.433773 Total V=0 0.350701D+15 14.544938 33.490956 Vib (Bot) 0.767796D-64 -64.114754 -147.629677 Vib (Bot) 1 0.289840D+01 0.462158 1.064157 Vib (Bot) 2 0.259470D+01 0.414087 0.953470 Vib (Bot) 3 0.175753D+01 0.244903 0.563911 Vib (Bot) 4 0.881682D+00 -0.054688 -0.125924 Vib (Bot) 5 0.518069D+00 -0.285612 -0.657647 Vib (Bot) 6 0.441627D+00 -0.354945 -0.817290 Vib (Bot) 7 0.357426D+00 -0.446814 -1.028828 Vib (V=0) 0.733360D+02 1.865317 4.295052 Vib (V=0) 1 0.344121D+01 0.536711 1.235822 Vib (V=0) 2 0.314243D+01 0.497266 1.144998 Vib (V=0) 3 0.232727D+01 0.366847 0.844697 Vib (V=0) 4 0.151359D+01 0.180008 0.414484 Vib (V=0) 5 0.122000D+01 0.086359 0.198848 Vib (V=0) 6 0.116711D+01 0.067111 0.154530 Vib (V=0) 7 0.111462D+01 0.047125 0.108510 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.163615D+06 5.213823 12.005270 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099587 0.000065597 -0.000094811 2 1 0.000004228 -0.000005475 0.000021085 3 1 0.000009567 -0.000023499 0.000018469 4 6 0.000099587 -0.000065597 0.000094811 5 1 -0.000009567 0.000023499 -0.000018469 6 1 -0.000004228 0.000005475 -0.000021085 7 6 -0.000105870 0.000027667 -0.000064938 8 1 0.000027173 -0.000005579 0.000018022 9 6 0.000105870 -0.000027667 0.000064938 10 1 -0.000027173 0.000005579 -0.000018022 11 6 0.000047477 0.000010127 -0.000003855 12 1 -0.000013374 -0.000001054 0.000004499 13 1 -0.000017500 -0.000009387 0.000005452 14 6 -0.000047477 -0.000010127 0.000003855 15 1 0.000013374 0.000001054 -0.000004499 16 1 0.000017500 0.000009387 -0.000005452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105870 RMS 0.000043286 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 --- 0.00049 0.00065 0.00123 0.00369 0.01179 Eigenvalues --- 0.01305 0.01504 0.02922 0.03047 0.03588 Eigenvalues --- 0.04776 0.05042 0.06270 0.06389 0.06893 Eigenvalues --- 0.07832 0.08484 0.09133 0.09169 0.12016 Eigenvalues --- 0.13597 0.14658 0.15806 0.17910 0.18006 Eigenvalues --- 0.21113 0.22415 0.24475 0.31155 0.43132 Eigenvalues --- 0.51056 0.57966 0.58219 0.68740 0.74358 Eigenvalues --- 0.81372 0.82267 0.83789 0.95180 0.96567 Eigenvalues --- 1.48421 1.48446 Angle between quadratic step and forces= 65.19 degrees. ClnCor: largest displacement from symmetrization is 9.77D-12 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000000 -0.000011 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.06338 -0.00010 0.00000 -0.00010 -0.00008 1.06329 Y1 0.33945 0.00007 0.00000 0.00015 0.00015 0.33960 Z1 -0.95544 -0.00009 0.00000 -0.00005 -0.00004 -0.95547 X2 0.46417 0.00000 0.00000 0.00008 0.00011 0.46428 Y2 -0.29856 -0.00001 0.00000 0.00006 0.00006 -0.29850 Z2 -2.84150 0.00002 0.00000 0.00002 0.00003 -2.84147 X3 1.26589 0.00001 0.00000 0.00009 0.00010 1.26599 Y3 2.40291 -0.00002 0.00000 0.00007 0.00007 2.40298 Z3 -1.05982 0.00002 0.00000 0.00037 0.00038 -1.05944 X4 -1.06338 0.00010 0.00000 0.00010 0.00008 -1.06329 Y4 -0.33945 -0.00007 0.00000 -0.00015 -0.00015 -0.33960 Z4 0.95544 0.00009 0.00000 0.00005 0.00004 0.95547 X5 -1.26589 -0.00001 0.00000 -0.00009 -0.00010 -1.26599 Y5 -2.40291 0.00002 0.00000 -0.00007 -0.00007 -2.40298 Z5 1.05982 -0.00002 0.00000 -0.00037 -0.00038 1.05944 X6 -0.46417 0.00000 0.00000 -0.00008 -0.00011 -0.46428 Y6 0.29856 0.00001 0.00000 -0.00006 -0.00006 0.29850 Z6 2.84150 -0.00002 0.00000 -0.00002 -0.00003 2.84147 X7 -3.56396 -0.00011 0.00000 -0.00010 -0.00011 -3.56406 Y7 0.84499 0.00003 0.00000 0.00003 0.00003 0.84502 Z7 0.27982 -0.00006 0.00000 -0.00029 -0.00033 0.27950 X8 -3.58439 0.00003 0.00000 0.00042 0.00042 -3.58398 Y8 2.90694 -0.00001 0.00000 0.00002 0.00002 2.90696 Z8 0.21748 0.00002 0.00000 0.00001 -0.00003 0.21745 X9 3.56396 0.00011 0.00000 0.00010 0.00011 3.56406 Y9 -0.84499 -0.00003 0.00000 -0.00003 -0.00003 -0.84502 Z9 -0.27982 0.00006 0.00000 0.00029 0.00033 -0.27950 X10 3.58439 -0.00003 0.00000 -0.00042 -0.00042 3.58398 Y10 -2.90694 0.00001 0.00000 -0.00002 -0.00002 -2.90696 Z10 -0.21748 -0.00002 0.00000 -0.00001 0.00003 -0.21745 X11 -5.68322 0.00005 0.00000 -0.00009 -0.00009 -5.68331 Y11 -0.42705 0.00001 0.00000 0.00002 0.00002 -0.42703 Z11 -0.25495 0.00000 0.00000 -0.00006 -0.00012 -0.25508 X12 -5.74881 -0.00001 0.00000 -0.00023 -0.00023 -5.74904 Y12 -2.48132 0.00000 0.00000 0.00002 0.00002 -2.48130 Z12 -0.21810 0.00000 0.00000 0.00034 0.00027 -0.21782 X13 -7.43219 -0.00002 0.00000 -0.00034 -0.00033 -7.43252 Y13 0.52963 -0.00001 0.00000 -0.00024 -0.00025 0.52938 Z13 -0.74207 0.00001 0.00000 0.00020 0.00011 -0.74196 X14 5.68322 -0.00005 0.00000 0.00009 0.00009 5.68331 Y14 0.42705 -0.00001 0.00000 -0.00002 -0.00002 0.42703 Z14 0.25495 0.00000 0.00000 0.00006 0.00012 0.25508 X15 5.74881 0.00001 0.00000 0.00023 0.00023 5.74904 Y15 2.48132 0.00000 0.00000 -0.00002 -0.00002 2.48130 Z15 0.21810 0.00000 0.00000 -0.00034 -0.00027 0.21782 X16 7.43219 0.00002 0.00000 0.00034 0.00033 7.43252 Y16 -0.52963 0.00001 0.00000 0.00024 0.00025 -0.52938 Z16 0.74207 -0.00001 0.00000 -0.00020 -0.00011 0.74196 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000416 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-8.244672D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RB3LYP|6-31G|C6H10|LH2213|20-Jan-2 016|0||# freq=readisotopes b3lyp/6-31g geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,0.562715,0.17963,-0.505595|H,0. 245627,-0.15799,-1.503657|H,0.669881,1.271567,-0.560835|C,-0.562715,-0 .17963,0.505595|H,-0.669881,-1.271567,0.560835|H,-0.245627,0.15799,1.5 03657|C,-1.885965,0.44715,0.148076|H,-1.89678,1.538289,0.115087|C,1.88 5965,-0.44715,-0.148076|H,1.89678,-1.538289,-0.115087|C,-3.007431,-0.2 25984,-0.134915|H,-3.042138,-1.313059,-0.115412|H,-3.932944,0.280267,- 0.392687|C,3.007431,0.225984,0.134915|H,3.042138,1.313059,0.115412|H,3 .932944,-0.280267,0.392687||Version=EM64W-G09RevD.01|State=1-AG|HF=-23 4.5597046|RMSD=3.198e-009|RMSF=4.329e-005|ZeroPoint=0.1434452|Thermal= 0.1507391|Dipole=0.,0.,0.|DipoleDeriv=-0.0239905,0.0119825,-0.0082248, 0.0635645,0.1163302,0.0226058,-0.0607228,0.0285538,0.1633414,-0.019561 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BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 20 14:38:34 2016.