Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 904. 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 15-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_qst2_ang_b3lyp_freq.chk Default route: MaxDisk=10GB ---------------------------------------- # freq rb3lyp/6-31g(d) 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=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=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 1.22013 1.10339 0.17701 C 0. 1.4285 -0.41177 C -1.22013 1.10339 0.17701 C -1.22013 -1.10339 0.17701 C 0. -1.4285 -0.41177 C 1.22013 -1.10339 0.17701 H 2.14705 1.32853 -0.3442 H 0. 1.615 -1.48684 H 0. -1.615 -1.48684 H 1.30019 -1.113 1.26086 H 2.14705 -1.32853 -0.3442 H 1.30019 1.113 1.26086 H -2.14705 1.32853 -0.3442 H -1.30019 1.113 1.26086 H -1.30019 -1.113 1.26086 H -2.14705 -1.32853 -0.3442 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 1.220131 1.103394 0.177011 2 6 0 0.000000 1.428502 -0.411770 3 6 0 -1.220131 1.103394 0.177011 4 6 0 -1.220131 -1.103394 0.177011 5 6 0 0.000000 -1.428502 -0.411770 6 6 0 1.220131 -1.103394 0.177011 7 1 0 2.147052 1.328527 -0.344197 8 1 0 0.000000 1.614998 -1.486838 9 1 0 0.000000 -1.614998 -1.486838 10 1 0 1.300193 -1.112998 1.260859 11 1 0 2.147052 -1.328527 -0.344197 12 1 0 1.300193 1.112998 1.260859 13 1 0 -2.147052 1.328527 -0.344197 14 1 0 -1.300193 1.112998 1.260859 15 1 0 -1.300193 -1.112998 1.260859 16 1 0 -2.147052 -1.328527 -0.344197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393225 0.000000 3 C 2.440262 1.393225 0.000000 4 C 3.290105 2.871564 2.206788 0.000000 5 C 2.871564 2.857004 2.871564 1.393225 0.000000 6 C 2.206788 2.871564 3.290105 2.440262 1.393225 7 H 1.086980 2.150440 3.414712 4.186146 3.495083 8 H 2.125759 1.091124 2.125759 3.412736 3.227796 9 H 3.412736 3.227796 3.412736 2.125759 1.091124 10 H 2.468507 3.308687 3.526918 2.743511 2.141899 11 H 2.654257 3.495083 4.186146 3.414712 2.150440 12 H 1.086843 2.141899 2.743511 3.526918 3.308687 13 H 3.414712 2.150440 1.086980 2.654257 3.495083 14 H 2.743511 2.141899 1.086843 2.468507 3.308687 15 H 3.526918 3.308687 2.468507 1.086843 2.141899 16 H 4.186146 3.495083 2.654257 1.086980 2.150440 6 7 8 9 10 6 C 0.000000 7 H 2.654257 0.000000 8 H 3.412736 2.448985 0.000000 9 H 2.125759 3.818351 3.229997 0.000000 10 H 1.086843 3.042107 4.084397 3.080965 0.000000 11 H 1.086980 2.657054 3.818351 2.448985 1.827519 12 H 2.468507 1.827519 3.080965 4.084397 2.225996 13 H 4.186146 4.294103 2.448985 3.818351 4.518932 14 H 3.526918 3.808694 3.080965 4.084397 3.423020 15 H 2.743511 4.518932 4.084397 3.080965 2.600386 16 H 3.414712 5.049679 3.818351 2.448985 3.808694 11 12 13 14 15 11 H 0.000000 12 H 3.042107 0.000000 13 H 5.049679 3.808694 0.000000 14 H 4.518932 2.600386 1.827519 0.000000 15 H 3.808694 3.423020 3.042107 2.225996 0.000000 16 H 4.294103 4.518932 2.657054 3.042107 1.827519 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220131 1.103394 0.177011 2 6 0 0.000000 1.428502 -0.411770 3 6 0 -1.220131 1.103394 0.177011 4 6 0 -1.220131 -1.103394 0.177011 5 6 0 0.000000 -1.428502 -0.411770 6 6 0 1.220131 -1.103394 0.177011 7 1 0 2.147052 1.328527 -0.344197 8 1 0 0.000000 1.614998 -1.486838 9 1 0 0.000000 -1.614998 -1.486838 10 1 0 1.300193 -1.112998 1.260859 11 1 0 2.147052 -1.328527 -0.344197 12 1 0 1.300193 1.112998 1.260859 13 1 0 -2.147052 1.328527 -0.344197 14 1 0 -1.300193 1.112998 1.260859 15 1 0 -1.300193 -1.112998 1.260859 16 1 0 -2.147052 -1.328527 -0.344197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422297 3.5667954 2.2802095 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1429741136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. 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) = -234.543093073 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=23326266. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 1.11D+02 8.40D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 3.45D+01 1.44D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 1.60D+00 2.73D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 1.48D-02 2.29D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.10D-04 1.61D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 4.50D-07 1.05D-04. 10 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 7.27D-10 4.35D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.24D-12 1.58D-07. 1 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 2.00D-15 9.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 122 with 18 vectors. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79548 -0.75758 -0.68437 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39886 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33399 -0.22863 -0.21277 Alpha virt. eigenvalues -- 0.00178 0.00838 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13494 0.14031 0.17729 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23225 0.23468 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55114 0.55847 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64807 0.67153 0.70482 0.72808 Alpha virt. eigenvalues -- 0.78202 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87697 0.88169 0.89975 0.91140 0.92632 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98042 1.01388 1.09297 Alpha virt. eigenvalues -- 1.13655 1.21504 1.21868 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53103 1.53246 1.60697 1.64510 Alpha virt. eigenvalues -- 1.73586 1.78199 1.81251 1.86671 1.89387 Alpha virt. eigenvalues -- 1.96340 2.01946 2.05460 2.05804 2.06400 Alpha virt. eigenvalues -- 2.07093 2.13695 2.17973 2.25903 2.25987 Alpha virt. eigenvalues -- 2.30129 2.31340 2.35459 2.50916 2.51910 Alpha virt. eigenvalues -- 2.56669 2.58139 2.76024 2.81149 2.85096 Alpha virt. eigenvalues -- 2.89335 4.11765 4.27092 4.29064 4.38717 Alpha virt. eigenvalues -- 4.42738 4.53558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092599 0.566547 -0.042818 -0.021187 -0.023305 0.107702 2 C 0.566547 4.723753 0.566547 -0.023305 -0.041554 -0.023305 3 C -0.042818 0.566547 5.092599 0.107702 -0.023305 -0.021187 4 C -0.021187 -0.023305 0.107702 5.092599 0.566547 -0.042818 5 C -0.023305 -0.041554 -0.023305 0.566547 4.723753 0.566547 6 C 0.107702 -0.023305 -0.021187 -0.042818 0.566547 5.092599 7 H 0.364836 -0.025870 0.005212 0.000207 0.000374 -0.007180 8 H -0.054237 0.377110 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377110 -0.054237 10 H -0.013106 -0.001341 0.001182 -0.008937 -0.035404 0.370465 11 H -0.007180 0.000374 0.000207 0.005212 -0.025870 0.364836 12 H 0.370465 -0.035404 -0.008937 0.001182 -0.001341 -0.013106 13 H 0.005212 -0.025870 0.364836 -0.007180 0.000374 0.000207 14 H -0.008937 -0.035404 0.370465 -0.013106 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013106 0.370465 -0.035404 -0.008937 16 H 0.000207 0.000374 -0.007180 0.364836 -0.025870 0.005212 7 8 9 10 11 12 1 C 0.364836 -0.054237 0.000339 -0.013106 -0.007180 0.370465 2 C -0.025870 0.377110 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005212 -0.054237 0.000339 0.001182 0.000207 -0.008937 4 C 0.000207 0.000339 -0.054237 -0.008937 0.005212 0.001182 5 C 0.000374 -0.001128 0.377110 -0.035404 -0.025870 -0.001341 6 C -0.007180 0.000339 -0.054237 0.370465 0.364836 -0.013106 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001470 -0.041538 8 H -0.007039 0.617636 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617636 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575628 -0.041538 -0.003858 11 H -0.001470 0.000054 -0.007039 -0.041538 0.567530 0.000861 12 H -0.041538 0.005751 -0.000051 -0.003858 0.000861 0.575628 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000173 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008937 0.001182 0.000207 2 C -0.025870 -0.035404 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013106 -0.007180 4 C -0.007180 -0.013106 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035404 -0.025870 6 C 0.000207 0.001182 -0.008937 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000173 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000173 -0.000008 13 H 0.567530 -0.041538 0.000861 -0.001470 14 H -0.041538 0.575628 -0.003858 0.000861 15 H 0.000861 -0.003858 0.575628 -0.041538 16 H -0.001470 0.000861 -0.041538 0.567530 Mulliken charges: 1 1 C -0.338317 2 C -0.020185 3 C -0.338317 4 C -0.338317 5 C -0.020185 6 C -0.338317 7 H 0.144296 8 H 0.117063 9 H 0.117063 10 H 0.145582 11 H 0.144296 12 H 0.145582 13 H 0.144296 14 H 0.145582 15 H 0.145582 16 H 0.144296 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048439 2 C 0.096878 3 C -0.048439 4 C -0.048439 5 C 0.096878 6 C -0.048439 APT charges: 1 1 C 0.081433 2 C -0.122056 3 C 0.081433 4 C 0.081433 5 C -0.122056 6 C 0.081433 7 H -0.008569 8 H 0.004154 9 H 0.004154 10 H -0.013913 11 H -0.008569 12 H -0.013913 13 H -0.008569 14 H -0.013913 15 H -0.013913 16 H -0.008569 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058951 2 C -0.117902 3 C 0.058951 4 C 0.058951 5 C -0.117902 6 C 0.058951 Electronic spatial extent (au): = 605.5599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5688 YY= -42.4836 ZZ= -35.6114 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3191 YY= -4.5957 ZZ= 2.2765 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2142 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5456 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5303 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1204 YYYY= -436.1691 ZZZZ= -94.8286 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4803 XXZZ= -70.2655 YYZZ= -79.0200 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251429741136D+02 E-N=-9.924334046864D+02 KE= 2.321694537755D+02 Symmetry A1 KE= 7.471338816743D+01 Symmetry A2 KE= 3.981796237856D+01 Symmetry B1 KE= 4.133580553369D+01 Symmetry B2 KE= 7.630229769581D+01 Exact polarizability: 80.966 0.000 72.807 0.000 0.000 55.244 Approx polarizability: 140.161 0.000 124.896 0.000 0.000 81.665 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 --- -530.2960 -9.0713 0.0006 0.0012 0.0013 15.4364 Low frequencies --- 17.6150 135.5706 261.6491 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.2076150 4.5737135 0.5198280 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 B1 A2 A1 Frequencies -- -530.2960 135.5145 261.6491 Red. masses -- 9.1571 2.2437 6.7693 Frc consts -- 1.5172 0.0243 0.2730 IR Inten -- 0.3358 0.0000 0.2873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.43 -0.01 -0.04 -0.01 0.16 0.01 0.35 0.01 2 6 0.06 0.00 0.00 0.04 0.00 0.00 0.00 0.14 -0.03 3 6 -0.03 -0.43 0.01 -0.04 0.01 -0.16 -0.01 0.35 0.01 4 6 -0.03 0.43 0.01 0.04 0.01 0.16 -0.01 -0.35 0.01 5 6 0.06 0.00 0.00 -0.04 0.00 0.00 0.00 -0.14 -0.03 6 6 -0.03 -0.43 -0.01 0.04 -0.01 -0.16 0.01 -0.35 0.01 7 1 0.01 0.20 -0.02 0.04 0.04 0.33 0.02 0.28 0.01 8 1 0.02 0.00 0.00 0.19 0.00 0.00 0.00 0.20 -0.01 9 1 0.02 0.00 0.00 -0.19 0.00 0.00 0.00 -0.20 -0.01 10 1 -0.03 0.15 -0.02 0.22 -0.11 -0.17 -0.02 -0.14 0.01 11 1 0.01 -0.20 -0.02 -0.04 0.04 -0.33 0.02 -0.28 0.01 12 1 -0.03 -0.15 -0.02 -0.22 -0.11 0.17 -0.02 0.14 0.01 13 1 0.01 -0.20 0.02 0.04 -0.04 -0.33 -0.02 0.28 0.01 14 1 -0.03 0.15 0.02 -0.22 0.11 -0.17 0.02 0.14 0.01 15 1 -0.03 -0.15 0.02 0.22 0.11 0.17 0.02 -0.14 0.01 16 1 0.01 0.20 0.02 -0.04 -0.04 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 B2 Frequencies -- 339.2734 384.8368 401.5745 Red. masses -- 4.4912 2.0933 1.7250 Frc consts -- 0.3046 0.1827 0.1639 IR Inten -- 0.0000 6.2757 2.0064 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.05 0.00 0.07 0.09 0.09 0.01 -0.03 2 6 0.13 0.00 0.00 0.00 -0.15 -0.01 0.00 -0.03 0.12 3 6 0.16 -0.21 -0.05 0.00 0.07 0.09 -0.09 0.01 -0.03 4 6 -0.16 -0.21 0.05 0.00 0.07 -0.09 0.09 0.01 0.03 5 6 -0.13 0.00 0.00 0.00 -0.15 0.01 0.00 -0.03 -0.12 6 6 -0.16 0.21 -0.05 0.00 0.07 -0.09 -0.09 0.01 0.03 7 1 0.15 0.24 0.04 0.00 0.02 0.08 -0.04 -0.02 -0.28 8 1 0.17 0.00 0.00 0.00 -0.53 -0.08 0.00 -0.11 0.10 9 1 -0.17 0.00 0.00 0.00 -0.53 0.08 0.00 -0.11 -0.10 10 1 -0.16 0.21 -0.05 0.05 0.25 -0.09 -0.37 0.08 0.05 11 1 -0.15 0.24 -0.04 0.00 0.02 -0.08 0.04 -0.02 0.28 12 1 0.16 0.21 0.05 -0.05 0.25 0.09 0.37 0.08 -0.05 13 1 0.15 -0.24 -0.04 0.00 0.02 0.08 0.04 -0.02 -0.28 14 1 0.16 -0.21 -0.05 0.05 0.25 0.09 -0.37 0.08 -0.05 15 1 -0.16 -0.21 0.05 -0.05 0.25 -0.09 0.37 0.08 0.05 16 1 -0.15 -0.24 0.04 0.00 0.02 -0.08 -0.04 -0.02 0.28 7 8 9 A1 A1 A1 Frequencies -- 403.9165 437.0893 747.3917 Red. masses -- 2.0926 1.8400 1.4067 Frc consts -- 0.2012 0.2071 0.4630 IR Inten -- 0.1509 0.0654 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.05 0.09 0.03 -0.02 -0.03 0.00 0.01 2 6 0.00 0.16 0.12 0.00 -0.11 0.08 0.00 0.13 0.00 3 6 -0.04 -0.04 -0.05 -0.09 0.03 -0.02 0.03 0.00 0.01 4 6 -0.04 0.04 -0.05 -0.09 -0.03 -0.02 0.03 0.00 0.01 5 6 0.00 -0.16 0.12 0.00 0.11 0.08 0.00 -0.13 0.00 6 6 0.04 0.04 -0.05 0.09 -0.03 -0.02 -0.03 0.00 0.01 7 1 -0.02 0.07 -0.12 -0.03 -0.01 -0.25 -0.02 -0.38 -0.13 8 1 0.00 0.49 0.17 0.00 -0.30 0.05 0.00 -0.23 -0.06 9 1 0.00 -0.49 0.17 0.00 0.30 0.05 0.00 0.23 -0.06 10 1 0.19 0.17 -0.06 0.32 -0.11 -0.04 0.08 -0.22 0.01 11 1 -0.02 -0.07 -0.12 -0.03 0.01 -0.25 -0.02 0.38 -0.13 12 1 0.19 -0.17 -0.06 0.32 0.11 -0.04 0.08 0.22 0.01 13 1 0.02 0.07 -0.12 0.03 -0.01 -0.25 0.02 -0.38 -0.13 14 1 -0.19 -0.17 -0.06 -0.32 0.11 -0.04 -0.08 0.22 0.01 15 1 -0.19 0.17 -0.06 -0.32 -0.11 -0.04 -0.08 -0.22 0.01 16 1 0.02 -0.07 -0.12 0.03 0.01 -0.25 0.02 0.38 -0.13 10 11 12 B2 B1 B1 Frequencies -- 769.3581 783.0989 831.6107 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5061 0.3998 0.4468 IR Inten -- 39.6576 1.7001 23.3345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 0.01 -0.02 -0.04 -0.03 0.00 -0.02 2 6 0.00 0.13 0.01 0.01 0.00 0.00 0.05 0.00 0.00 3 6 0.03 -0.03 0.02 0.01 0.02 0.04 -0.03 0.00 0.02 4 6 -0.03 -0.03 -0.02 0.01 -0.02 0.04 -0.03 0.00 0.02 5 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.05 0.00 0.00 6 6 0.03 -0.03 -0.02 0.01 0.02 -0.04 -0.03 0.00 -0.02 7 1 0.01 -0.39 -0.06 0.07 0.28 0.19 0.06 -0.38 -0.02 8 1 0.00 -0.35 -0.08 -0.05 0.00 0.00 0.07 0.00 0.00 9 1 0.00 -0.35 0.08 -0.05 0.00 0.00 0.07 0.00 0.00 10 1 -0.03 0.14 -0.02 -0.19 0.30 -0.03 -0.05 0.30 -0.02 11 1 -0.01 -0.39 0.06 0.07 -0.28 0.19 0.06 0.38 -0.02 12 1 0.03 0.14 0.02 -0.19 -0.30 -0.03 -0.05 -0.30 -0.02 13 1 -0.01 -0.39 -0.06 0.07 -0.28 -0.19 0.06 0.38 0.02 14 1 -0.03 0.14 0.02 -0.19 0.30 0.03 -0.05 0.30 0.02 15 1 0.03 0.14 -0.02 -0.19 -0.30 0.03 -0.05 -0.30 0.02 16 1 0.01 -0.39 0.06 0.07 0.28 -0.19 0.06 -0.38 0.02 13 14 15 A2 A2 A1 Frequencies -- 864.8237 960.6298 981.8323 Red. masses -- 1.1887 1.0637 1.2356 Frc consts -- 0.5238 0.5783 0.7018 IR Inten -- 0.0000 0.0000 2.4284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 -0.01 -0.01 0.03 0.02 -0.04 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 0.01 3 6 -0.02 0.00 -0.06 -0.01 0.01 -0.03 -0.02 -0.04 -0.01 4 6 0.02 0.00 0.06 0.01 0.01 0.03 -0.02 0.04 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 0.01 6 6 0.02 0.00 -0.06 0.01 -0.01 -0.03 0.02 0.04 -0.01 7 1 -0.08 -0.30 -0.17 -0.17 0.20 -0.16 -0.02 0.35 0.07 8 1 0.11 0.00 0.00 0.22 0.00 0.00 0.00 -0.27 -0.06 9 1 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.27 -0.06 10 1 -0.16 0.29 -0.04 -0.28 -0.22 -0.01 -0.02 -0.28 0.00 11 1 0.08 -0.30 0.17 0.17 0.20 0.16 -0.02 -0.35 0.07 12 1 0.16 0.29 0.04 0.28 -0.22 0.01 -0.02 0.28 0.00 13 1 -0.08 0.30 0.17 -0.17 -0.20 0.16 0.02 0.35 0.07 14 1 0.16 -0.29 -0.04 0.28 0.22 -0.01 0.02 0.28 0.00 15 1 -0.16 -0.29 0.04 -0.28 0.22 0.01 0.02 -0.28 0.00 16 1 0.08 0.30 -0.17 0.17 -0.20 -0.16 0.02 -0.35 0.07 16 17 18 B1 B2 A2 Frequencies -- 989.3481 1012.9872 1020.0838 Red. masses -- 1.0831 1.3884 1.2414 Frc consts -- 0.6246 0.8394 0.7611 IR Inten -- 0.0930 0.2443 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.04 0.07 0.01 0.01 -0.07 0.00 2 6 0.00 0.00 0.00 0.00 -0.05 -0.04 0.01 0.00 0.00 3 6 -0.02 0.01 -0.03 -0.04 0.07 0.01 0.01 0.07 0.00 4 6 -0.02 -0.01 -0.03 0.04 0.07 -0.01 -0.01 0.07 0.00 5 6 0.00 0.00 0.00 0.00 -0.05 0.04 -0.01 0.00 0.00 6 6 -0.02 0.01 0.03 -0.04 0.07 -0.01 -0.01 -0.07 0.00 7 1 -0.17 0.16 -0.16 0.15 -0.37 0.03 -0.07 0.33 0.03 8 1 0.27 0.00 0.00 0.00 0.20 0.01 0.01 0.00 0.00 9 1 0.27 0.00 0.00 0.00 0.20 -0.01 -0.01 0.00 0.00 10 1 0.27 0.24 0.01 -0.01 -0.25 -0.01 0.01 0.36 -0.01 11 1 -0.17 -0.16 -0.16 -0.15 -0.37 -0.03 0.07 0.33 -0.03 12 1 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 0.01 13 1 -0.17 -0.16 0.16 -0.15 -0.37 0.03 -0.07 -0.33 -0.03 14 1 0.27 0.24 -0.01 -0.01 -0.25 0.01 -0.01 -0.36 -0.01 15 1 0.27 -0.24 -0.01 0.01 -0.25 -0.01 0.01 -0.36 0.01 16 1 -0.17 0.16 0.16 0.15 -0.37 -0.03 0.07 -0.33 0.03 19 20 21 A1 B2 A1 Frequencies -- 1037.3882 1040.7237 1080.0086 Red. masses -- 1.4362 1.4132 1.3462 Frc consts -- 0.9106 0.9018 0.9252 IR Inten -- 0.1738 42.6524 0.0340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.02 -0.08 0.01 0.03 0.08 -0.01 0.01 2 6 0.00 -0.05 0.00 0.00 -0.06 -0.01 0.00 -0.03 -0.05 3 6 0.09 -0.01 0.02 0.08 0.01 0.03 -0.08 -0.01 0.01 4 6 0.09 0.01 0.02 -0.08 0.01 -0.03 -0.08 0.01 0.01 5 6 0.00 0.05 0.00 0.00 -0.06 0.01 0.00 0.03 -0.05 6 6 -0.09 0.01 0.02 0.08 0.01 -0.03 0.08 0.01 0.01 7 1 -0.25 0.11 -0.21 -0.18 -0.13 -0.20 0.16 -0.13 0.10 8 1 0.00 0.34 0.07 0.00 0.45 0.09 0.00 0.42 0.03 9 1 0.00 -0.34 0.07 0.00 0.45 -0.09 0.00 -0.42 0.03 10 1 0.08 -0.24 0.00 -0.07 0.20 -0.01 -0.03 -0.31 0.03 11 1 -0.25 -0.11 -0.21 0.18 -0.13 0.20 0.16 0.13 0.10 12 1 0.08 0.24 0.00 0.07 0.20 0.01 -0.03 0.31 0.03 13 1 0.25 0.11 -0.21 0.18 -0.13 -0.20 -0.16 -0.13 0.10 14 1 -0.08 0.24 0.00 -0.07 0.20 0.01 0.03 0.31 0.03 15 1 -0.08 -0.24 0.00 0.07 0.20 -0.01 0.03 -0.31 0.03 16 1 0.25 -0.11 -0.21 -0.18 -0.13 0.20 -0.16 0.13 0.10 22 23 24 B2 B1 B2 Frequencies -- 1081.2564 1284.8332 1286.6944 Red. masses -- 1.3315 1.3792 2.1734 Frc consts -- 0.9172 1.3414 2.1200 IR Inten -- 7.2171 0.8658 0.2281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.00 -0.04 -0.01 -0.05 -0.04 0.03 -0.09 2 6 0.00 0.00 0.01 0.09 0.00 0.00 0.00 -0.05 0.17 3 6 0.08 0.04 0.00 -0.04 0.01 0.05 0.04 0.03 -0.09 4 6 -0.08 0.04 0.00 -0.04 -0.01 0.05 -0.04 0.03 0.09 5 6 0.00 0.00 -0.01 0.09 0.00 0.00 0.00 -0.05 -0.17 6 6 0.08 0.04 0.00 -0.04 0.01 -0.05 0.04 0.03 0.09 7 1 -0.18 0.06 -0.16 -0.07 0.06 -0.06 0.02 -0.12 -0.02 8 1 0.00 -0.28 -0.03 0.56 0.00 0.00 0.00 -0.06 0.18 9 1 0.00 -0.28 0.03 0.56 0.00 0.00 0.00 -0.06 -0.18 10 1 -0.09 -0.37 0.02 -0.21 -0.18 -0.04 0.43 0.04 0.07 11 1 0.18 0.06 0.16 -0.07 -0.06 -0.06 -0.02 -0.12 0.02 12 1 0.09 -0.37 -0.02 -0.21 0.18 -0.04 -0.43 0.04 -0.07 13 1 0.18 0.06 -0.16 -0.07 -0.06 0.06 -0.02 -0.12 -0.02 14 1 -0.09 -0.37 -0.02 -0.21 -0.18 0.04 0.43 0.04 -0.07 15 1 0.09 -0.37 0.02 -0.21 0.18 0.04 -0.43 0.04 0.07 16 1 -0.18 0.06 0.16 -0.07 0.06 0.06 0.02 -0.12 0.02 25 26 27 A1 A2 B1 Frequencies -- 1293.9528 1305.2479 1447.7048 Red. masses -- 2.0197 1.2586 1.3209 Frc consts -- 1.9924 1.2634 1.6311 IR Inten -- 0.5672 0.0000 4.0027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.09 -0.04 0.02 -0.05 -0.01 -0.01 0.03 2 6 0.00 -0.04 0.17 0.05 0.00 0.00 0.11 0.00 0.00 3 6 0.02 0.02 -0.09 -0.04 -0.02 0.05 -0.01 0.01 -0.03 4 6 0.02 -0.02 -0.09 0.04 -0.02 -0.05 -0.01 -0.01 -0.03 5 6 0.00 0.04 0.17 -0.05 0.00 0.00 0.11 0.00 0.00 6 6 -0.02 -0.02 -0.09 0.04 0.02 0.05 -0.01 0.01 0.03 7 1 0.04 -0.09 0.01 -0.03 -0.01 -0.05 -0.20 0.06 -0.27 8 1 0.00 -0.03 0.17 0.63 0.00 0.00 -0.41 0.00 0.00 9 1 0.00 0.03 0.17 -0.63 0.00 0.00 -0.41 0.00 0.00 10 1 -0.41 -0.16 -0.06 0.19 0.04 0.05 -0.20 0.02 0.03 11 1 0.04 0.09 0.01 0.03 -0.01 0.05 -0.20 -0.06 -0.27 12 1 -0.41 0.16 -0.06 -0.19 0.04 -0.05 -0.20 -0.02 0.03 13 1 -0.04 -0.09 0.01 -0.03 0.01 0.05 -0.20 -0.06 0.27 14 1 0.41 0.16 -0.06 -0.19 -0.04 0.05 -0.20 0.02 -0.03 15 1 0.41 -0.16 -0.06 0.19 -0.04 -0.05 -0.20 -0.02 -0.03 16 1 -0.04 0.09 0.01 0.03 0.01 -0.05 -0.20 0.06 0.27 28 29 30 A2 B2 A1 Frequencies -- 1460.1249 1542.4873 1556.7088 Red. masses -- 1.1880 1.3407 1.2924 Frc consts -- 1.4923 1.8794 1.8453 IR Inten -- 0.0000 0.3407 5.4709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.07 -0.01 0.04 -0.06 0.01 -0.04 2 6 -0.08 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.03 3 6 -0.01 0.01 0.02 -0.07 -0.01 0.04 0.06 0.01 -0.04 4 6 0.01 0.01 -0.02 0.07 -0.01 -0.04 0.06 -0.01 -0.04 5 6 0.08 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.03 6 6 0.01 -0.01 0.02 -0.07 -0.01 -0.04 -0.06 -0.01 -0.04 7 1 0.19 -0.03 0.31 -0.16 0.03 -0.34 0.16 -0.02 0.33 8 1 0.24 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 9 1 -0.24 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 10 1 -0.28 0.05 0.03 0.31 -0.05 -0.07 0.31 -0.07 -0.06 11 1 -0.19 -0.03 -0.31 0.16 0.03 0.34 0.16 0.02 0.33 12 1 0.28 0.05 -0.03 -0.31 -0.05 0.07 0.31 0.07 -0.06 13 1 0.19 0.03 -0.31 0.16 0.03 -0.34 -0.16 -0.02 0.33 14 1 0.28 -0.05 0.03 0.31 -0.05 0.07 -0.31 0.07 -0.06 15 1 -0.28 -0.05 -0.03 -0.31 -0.05 -0.07 -0.31 -0.07 -0.06 16 1 -0.19 0.03 0.31 -0.16 0.03 0.34 -0.16 0.02 0.33 31 32 33 B1 A2 B2 Frequencies -- 1575.2098 1639.2806 3135.0853 Red. masses -- 1.8795 3.4711 1.0843 Frc consts -- 2.7476 5.4957 6.2792 IR Inten -- 0.2023 0.0000 8.5602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.03 0.14 -0.02 0.04 0.01 0.00 0.00 2 6 0.14 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 0.06 3 6 -0.09 0.01 0.03 0.14 0.02 -0.04 -0.01 0.00 0.00 4 6 -0.09 -0.01 0.03 -0.14 0.02 0.04 0.01 0.00 0.00 5 6 0.14 0.00 0.00 0.26 0.00 0.00 0.00 -0.01 -0.06 6 6 -0.09 0.01 -0.03 -0.14 -0.02 -0.04 -0.01 0.00 0.00 7 1 0.05 0.05 0.26 0.01 -0.01 -0.20 -0.10 -0.02 0.06 8 1 -0.27 0.00 0.00 0.35 0.00 0.00 0.00 0.12 -0.67 9 1 -0.27 0.00 0.00 -0.35 0.00 0.00 0.00 0.12 0.67 10 1 0.33 -0.09 -0.06 0.29 -0.02 -0.09 0.00 0.00 0.03 11 1 0.05 -0.05 0.26 -0.01 -0.01 0.20 0.10 -0.02 -0.06 12 1 0.33 0.09 -0.06 -0.29 -0.02 0.09 0.00 0.00 -0.03 13 1 0.05 -0.05 -0.26 0.01 0.01 0.20 0.10 -0.02 0.06 14 1 0.33 -0.09 0.06 -0.29 0.02 -0.09 0.00 0.00 -0.03 15 1 0.33 0.09 0.06 0.29 0.02 0.09 0.00 0.00 0.03 16 1 0.05 0.05 -0.26 -0.01 0.01 -0.20 -0.10 -0.02 -0.06 34 35 36 A1 A2 B2 Frequencies -- 3138.2900 3147.8798 3151.8565 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2994 6.1784 6.2131 IR Inten -- 33.3425 0.0000 10.7385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.00 0.02 0.03 0.00 0.02 2 6 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.01 0.00 0.00 0.03 0.00 -0.02 -0.03 0.00 0.02 4 6 0.01 0.00 0.00 -0.03 0.00 0.02 0.03 0.00 -0.02 5 6 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.00 0.00 -0.03 0.00 -0.02 -0.03 0.00 -0.02 7 1 0.09 0.02 -0.05 -0.26 -0.06 0.16 -0.25 -0.06 0.15 8 1 0.00 -0.12 0.68 0.00 0.00 0.00 0.00 -0.02 0.12 9 1 0.00 0.12 0.68 0.00 0.00 0.00 0.00 -0.02 -0.12 10 1 0.00 0.00 0.01 0.02 0.00 0.39 0.02 0.01 0.39 11 1 0.09 -0.02 -0.05 0.26 -0.06 -0.16 0.25 -0.06 -0.15 12 1 0.00 0.00 0.01 -0.02 0.00 -0.39 -0.02 0.01 -0.39 13 1 -0.09 0.02 -0.05 -0.26 0.06 -0.16 0.25 -0.06 0.15 14 1 0.00 0.00 0.01 -0.02 0.00 0.39 0.02 0.01 -0.39 15 1 0.00 0.00 0.01 0.02 0.00 -0.39 -0.02 0.01 0.39 16 1 -0.09 -0.02 -0.05 0.26 0.06 0.16 -0.25 -0.06 -0.15 37 38 39 B1 A1 A2 Frequencies -- 3157.3490 3162.9809 3226.2144 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1980 6.2459 6.8473 IR Inten -- 31.5442 5.2480 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.29 -0.07 0.17 0.28 0.06 -0.17 0.33 0.08 -0.19 8 1 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 0.00 0.00 10 1 -0.02 0.00 -0.37 0.02 0.01 0.36 0.03 0.00 0.31 11 1 -0.29 0.07 0.17 0.28 -0.06 -0.17 -0.33 0.08 0.19 12 1 -0.02 0.00 -0.37 0.02 -0.01 0.36 -0.03 0.00 -0.31 13 1 -0.29 0.07 -0.17 -0.28 0.06 -0.17 0.33 -0.08 0.19 14 1 -0.02 0.00 0.37 -0.02 -0.01 0.36 -0.03 0.00 0.31 15 1 -0.02 0.00 0.37 -0.02 0.01 0.36 0.03 0.00 -0.31 16 1 -0.29 -0.07 -0.17 -0.28 -0.06 -0.17 -0.33 -0.08 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3227.3098 3237.5241 3241.2992 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8461 6.8847 6.8976 IR Inten -- 1.2068 14.5838 48.4558 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 -0.01 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 -0.01 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.01 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.01 0.04 7 1 -0.33 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.07 -0.17 8 1 0.00 -0.02 0.11 0.00 0.00 0.00 0.00 0.02 -0.10 9 1 0.00 -0.02 -0.11 0.00 0.00 0.00 0.00 -0.02 -0.10 10 1 -0.03 0.00 -0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 11 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.07 -0.17 12 1 0.03 0.00 0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 13 1 0.33 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.07 -0.17 14 1 -0.03 0.00 0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 15 1 0.03 0.00 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.07 -0.17 ------------------- - 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 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 -- 406.26922 505.98395 791.48044 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21319 0.17118 0.10943 Rotational constants (GHZ): 4.44223 3.56680 2.28021 1 imaginary frequencies ignored. Zero-point vibrational energy 369541.0 (Joules/Mol) 88.32242 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.97 376.45 488.14 553.69 577.78 (Kelvin) 581.14 628.87 1075.33 1106.93 1126.70 1196.50 1244.29 1382.13 1412.64 1423.45 1457.46 1467.67 1492.57 1497.37 1553.89 1555.68 1848.59 1851.26 1861.71 1877.96 2082.92 2100.79 2219.29 2239.75 2266.37 2358.56 4510.68 4515.29 4529.09 4534.81 4542.72 4550.82 4641.80 4643.37 4658.07 4663.50 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111995 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396007 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431098 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.520 75.842 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.212 Vibrational 90.520 18.558 11.500 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.651 Vibration 3 0.719 1.597 1.216 Vibration 4 0.754 1.503 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.306205D-51 -51.513987 -118.615339 Total V=0 0.168545D+14 13.226716 30.455639 Vib (Bot) 0.145112D-63 -63.838296 -146.993110 Vib (Bot) 1 0.150226D+01 0.176745 0.406971 Vib (Bot) 2 0.741733D+00 -0.129752 -0.298766 Vib (Bot) 3 0.547553D+00 -0.261574 -0.602296 Vib (Bot) 4 0.468229D+00 -0.329542 -0.758798 Vib (Bot) 5 0.443332D+00 -0.353271 -0.813437 Vib (Bot) 6 0.440002D+00 -0.356546 -0.820977 Vib (Bot) 7 0.396420D+00 -0.401845 -0.925281 Vib (V=0) 0.798742D+01 0.902407 2.077868 Vib (V=0) 1 0.208328D+01 0.318748 0.733945 Vib (V=0) 2 0.139452D+01 0.144425 0.332551 Vib (V=0) 3 0.124149D+01 0.093945 0.216316 Vib (V=0) 4 0.118501D+01 0.073722 0.169751 Vib (V=0) 5 0.116824D+01 0.067532 0.155497 Vib (V=0) 6 0.116603D+01 0.066711 0.153608 Vib (V=0) 7 0.113808D+01 0.056174 0.129344 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.721958D+05 4.858512 11.187137 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000133 -0.000000032 0.000000140 2 6 0.000000000 0.000000428 -0.000000609 3 6 -0.000000133 -0.000000032 0.000000140 4 6 -0.000000133 0.000000032 0.000000140 5 6 0.000000000 -0.000000428 -0.000000609 6 6 0.000000133 0.000000032 0.000000140 7 1 -0.000000349 -0.000000075 0.000000177 8 1 0.000000000 -0.000000139 0.000000670 9 1 0.000000000 0.000000139 0.000000670 10 1 -0.000000024 -0.000000121 -0.000000347 11 1 -0.000000349 0.000000075 0.000000177 12 1 -0.000000024 0.000000121 -0.000000347 13 1 0.000000349 -0.000000075 0.000000177 14 1 0.000000024 0.000000121 -0.000000347 15 1 0.000000024 -0.000000121 -0.000000347 16 1 0.000000349 0.000000075 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000670 RMS 0.000000265 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 --- -0.11711 0.00154 0.01008 0.01017 0.01233 Eigenvalues --- 0.01233 0.01585 0.01690 0.02778 0.02862 Eigenvalues --- 0.03290 0.03486 0.03533 0.04670 0.05033 Eigenvalues --- 0.06883 0.07026 0.07814 0.07985 0.08413 Eigenvalues --- 0.08816 0.12733 0.14289 0.15688 0.15957 Eigenvalues --- 0.16071 0.20236 0.20625 0.28381 0.30107 Eigenvalues --- 0.42203 0.48824 0.61712 0.63526 0.80037 Eigenvalues --- 0.91240 0.93057 0.93330 1.06663 1.11595 Eigenvalues --- 1.12778 1.25218 Eigenvalue 1 is -1.17D-01 should be greater than 0.000000 Eigenvector: Y3 Y6 Y4 Y1 X2 1 -0.48827 -0.48827 0.48827 0.48827 0.06697 X5 Y13 Y11 Y16 Y7 1 0.06697 -0.06287 -0.06287 0.06287 0.06287 Angle between quadratic step and forces= 56.97 degrees. ClnCor: largest displacement from symmetrization is 1.30D-12 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.23D-32 for atom 8. TrRot= 0.000000 0.000000 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 2.30571 0.00000 0.00000 0.00000 0.00000 2.30571 Y1 2.08511 0.00000 0.00000 0.00000 0.00000 2.08511 Z1 0.33450 0.00000 0.00000 0.00000 0.00000 0.33450 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.69948 0.00000 0.00000 0.00000 0.00000 2.69948 Z2 -0.77813 0.00000 0.00000 0.00000 0.00000 -0.77813 X3 -2.30571 0.00000 0.00000 0.00000 0.00000 -2.30571 Y3 2.08511 0.00000 0.00000 0.00000 0.00000 2.08511 Z3 0.33450 0.00000 0.00000 0.00000 0.00000 0.33450 X4 -2.30571 0.00000 0.00000 0.00000 0.00000 -2.30571 Y4 -2.08511 0.00000 0.00000 0.00000 0.00000 -2.08511 Z4 0.33450 0.00000 0.00000 0.00000 0.00000 0.33450 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.69948 0.00000 0.00000 0.00000 0.00000 -2.69948 Z5 -0.77813 0.00000 0.00000 0.00000 0.00000 -0.77813 X6 2.30571 0.00000 0.00000 0.00000 0.00000 2.30571 Y6 -2.08511 0.00000 0.00000 0.00000 0.00000 -2.08511 Z6 0.33450 0.00000 0.00000 0.00000 0.00000 0.33450 X7 4.05734 0.00000 0.00000 0.00000 0.00000 4.05734 Y7 2.51055 0.00000 0.00000 0.00000 0.00000 2.51055 Z7 -0.65044 0.00000 0.00000 0.00000 0.00000 -0.65044 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 3.05190 0.00000 0.00000 0.00000 0.00000 3.05190 Z8 -2.80972 0.00000 0.00000 0.00000 0.00000 -2.80972 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -3.05190 0.00000 0.00000 0.00000 0.00000 -3.05190 Z9 -2.80972 0.00000 0.00000 0.00000 0.00000 -2.80972 X10 2.45701 0.00000 0.00000 0.00000 0.00000 2.45701 Y10 -2.10326 0.00000 0.00000 0.00000 0.00000 -2.10326 Z10 2.38268 0.00000 0.00000 0.00000 0.00000 2.38268 X11 4.05734 0.00000 0.00000 0.00000 0.00000 4.05734 Y11 -2.51055 0.00000 0.00000 0.00000 0.00000 -2.51055 Z11 -0.65044 0.00000 0.00000 0.00000 0.00000 -0.65044 X12 2.45701 0.00000 0.00000 0.00000 0.00000 2.45701 Y12 2.10326 0.00000 0.00000 0.00000 0.00000 2.10326 Z12 2.38268 0.00000 0.00000 0.00000 0.00000 2.38268 X13 -4.05734 0.00000 0.00000 0.00000 0.00000 -4.05734 Y13 2.51055 0.00000 0.00000 0.00000 0.00000 2.51055 Z13 -0.65044 0.00000 0.00000 0.00000 0.00000 -0.65044 X14 -2.45701 0.00000 0.00000 0.00000 0.00000 -2.45701 Y14 2.10326 0.00000 0.00000 0.00000 0.00000 2.10326 Z14 2.38268 0.00000 0.00000 0.00000 0.00000 2.38268 X15 -2.45701 0.00000 0.00000 0.00000 0.00000 -2.45701 Y15 -2.10326 0.00000 0.00000 0.00000 0.00000 -2.10326 Z15 2.38268 0.00000 0.00000 0.00000 0.00000 2.38268 X16 -4.05734 0.00000 0.00000 0.00000 0.00000 -4.05734 Y16 -2.51055 0.00000 0.00000 0.00000 0.00000 -2.51055 Z16 -0.65044 0.00000 0.00000 0.00000 0.00000 -0.65044 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-4.493837D-12 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RB3LYP|6-31G(d)|C6H10|MKN112|15-Oc t-2015|0||# freq rb3lyp/6-31g(d) geom=connectivity||Title Card Require d||0,1|C,1.2201309,1.10339386,0.17701093|C,0.,1.42850178,-0.41176964|C ,-1.2201309,1.10339386,0.17701093|C,-1.2201309,-1.10339386,0.17701093| C,0.,-1.42850178,-0.41176964|C,1.2201309,-1.10339386,0.17701093|H,2.14 705174,1.32852713,-0.34419658|H,0.,1.61499827,-1.48683787|H,0.,-1.6149 9827,-1.48683787|H,1.30019287,-1.11299798,1.26085886|H,2.14705174,-1.3 2852713,-0.34419658|H,1.30019287,1.11299798,1.26085886|H,-2.14705174,1 .32852713,-0.34419658|H,-1.30019287,1.11299798,1.26085886|H,-1.3001928 7,-1.11299798,1.26085886|H,-2.14705174,-1.32852713,-0.34419658||Versio n=EM64W-G09RevD.01|State=1-A1|HF=-234.5430931|RMSD=2.754e-009|RMSF=2.6 52e-007|ZeroPoint=0.1407507|Thermal=0.1470856|Dipole=0.,0.,0.0241053|D ipoleDeriv=0.0687624,-0.0201252,-0.0417409,0.0090695,0.0857824,-0.0601 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Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 15:54:22 2015.