Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5472. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 26-Nov-2013 ****************************************** Default route: MaxDisk=10GB ----------------------------------------------- # freq rb3lyp/6-31g(d) geom=connectivity genchk ----------------------------------------------- 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; ------------------ Boat TS ReOpt Freq ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.10332 1.22014 0.17692 C -1.42843 -0.00002 -0.41181 C -1.1033 -1.22014 0.17702 C 1.1033 -1.22013 0.17709 C 1.42846 -0.00001 -0.4117 C 1.10329 1.22015 0.177 H -1.32844 2.14704 -0.34436 H -1.61487 -0.00007 -1.4869 H 1.61498 -0.00005 -1.48678 H 1.11291 1.30028 1.26086 H 1.32845 2.14705 -0.34425 H -1.11302 1.30027 1.26077 H -1.32842 -2.14708 -0.34418 H -1.113 -1.30018 1.26088 H 1.11292 -1.30018 1.26095 H 1.32846 -2.14707 -0.34409 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 -1.103315 1.220142 0.176917 2 6 0 -1.428434 -0.000022 -0.411808 3 6 0 -1.103304 -1.220136 0.177016 4 6 0 1.103303 -1.220129 0.177093 5 6 0 1.428463 -0.000010 -0.411703 6 6 0 1.103291 1.220150 0.177003 7 1 0 -1.328435 2.147042 -0.344355 8 1 0 -1.614871 -0.000066 -1.486900 9 1 0 1.614979 -0.000048 -1.486782 10 1 0 1.112907 1.300275 1.260856 11 1 0 1.328446 2.147054 -0.344247 12 1 0 -1.113015 1.300273 1.260769 13 1 0 -1.328421 -2.147080 -0.344179 14 1 0 -1.112999 -1.300177 1.260875 15 1 0 1.112923 -1.300176 1.260951 16 1 0 1.328461 -2.147068 -0.344092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393234 0.000000 3 C 2.440278 1.393234 0.000000 4 C 3.289998 2.871438 2.206607 0.000000 5 C 2.871436 2.856897 2.871435 1.393234 0.000000 6 C 2.206606 2.871437 3.289994 2.440279 1.393234 7 H 1.086990 2.150450 3.414733 4.186060 3.494976 8 H 2.125767 1.091138 2.125768 3.412608 3.227682 9 H 3.412606 3.227682 3.412609 2.125768 1.091138 10 H 2.468397 3.308624 3.526864 2.743551 2.141908 11 H 2.654099 3.494980 4.186059 3.414734 2.150451 12 H 1.086853 2.141908 2.743552 3.526875 3.308626 13 H 3.414732 2.150450 1.086990 2.654100 3.494979 14 H 2.743550 2.141908 1.086854 2.468397 3.308622 15 H 3.526874 3.308628 2.468397 1.086852 2.141908 16 H 4.186059 3.494977 2.654098 1.086989 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654098 0.000000 8 H 3.412610 2.448985 0.000000 9 H 2.125768 3.818222 3.229850 0.000000 10 H 1.086853 3.042017 4.084339 3.080979 0.000000 11 H 1.086990 2.656881 3.818232 2.448986 1.827525 12 H 2.468396 1.827525 3.080978 4.084339 2.225922 13 H 4.186059 4.294122 2.448986 3.818231 4.518902 14 H 3.526864 3.808739 3.080979 4.084338 3.423012 15 H 2.743552 4.518910 4.084340 3.080979 2.600451 16 H 3.414733 5.049602 3.818224 2.448985 3.808739 11 12 13 14 15 11 H 0.000000 12 H 3.042014 0.000000 13 H 5.049607 3.808740 0.000000 14 H 4.518902 2.600450 1.827526 0.000000 15 H 3.808741 3.423030 3.042014 2.225922 0.000000 16 H 4.294122 4.518910 2.656882 3.042017 1.827524 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103316 1.220141 0.176917 2 6 0 -1.428434 -0.000023 -0.411808 3 6 0 -1.103303 -1.220137 0.177016 4 6 0 1.103304 -1.220128 0.177093 5 6 0 1.428463 -0.000009 -0.411703 6 6 0 1.103290 1.220151 0.177003 7 1 0 -1.328436 2.147041 -0.344355 8 1 0 -1.614871 -0.000067 -1.486900 9 1 0 1.614979 -0.000047 -1.486782 10 1 0 1.112906 1.300276 1.260856 11 1 0 1.328445 2.147055 -0.344247 12 1 0 -1.113016 1.300272 1.260769 13 1 0 -1.328420 -2.147081 -0.344179 14 1 0 -1.112998 -1.300178 1.260875 15 1 0 1.112924 -1.300175 1.260951 16 1 0 1.328462 -2.147067 -0.344092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421807 3.5671782 2.2803484 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1463966017 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543093070 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 265 with 51 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52545 -0.47615 -0.44913 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36756 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00841 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67154 0.70485 0.72811 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94168 0.95472 0.98041 1.01384 1.09304 Alpha virt. eigenvalues -- 1.13657 1.21502 1.21871 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53109 1.53250 1.60701 1.64514 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81254 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96338 2.01947 2.05462 2.05797 2.06410 Alpha virt. eigenvalues -- 2.07096 2.13701 2.17969 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58140 2.76022 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092619 0.566544 -0.042818 -0.021191 -0.023317 0.107711 2 C 0.566544 4.723802 0.566544 -0.023316 -0.041572 -0.023317 3 C -0.042818 0.566544 5.092619 0.107710 -0.023317 -0.021191 4 C -0.021191 -0.023316 0.107710 5.092619 0.566544 -0.042818 5 C -0.023317 -0.041572 -0.023317 0.566544 4.723802 0.566544 6 C 0.107711 -0.023317 -0.021191 -0.042818 0.566544 5.092619 7 H 0.364835 -0.025869 0.005211 0.000207 0.000375 -0.007184 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013112 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007184 0.000375 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001183 -0.001341 -0.013112 13 H 0.005211 -0.025869 0.364835 -0.007184 0.000375 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013112 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013112 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000375 -0.007184 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013112 -0.007184 0.370465 2 C -0.025869 0.377111 -0.001129 -0.001341 0.000375 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001183 5 C 0.000375 -0.001129 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007184 0.000339 -0.054237 0.370465 0.364835 -0.013112 7 H 0.567531 -0.007039 0.000054 0.000861 -0.001472 -0.041537 8 H -0.007039 0.617641 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617641 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575632 -0.041537 -0.003861 11 H -0.001472 0.000054 -0.007039 -0.041537 0.567531 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575632 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005000 15 H -0.000008 -0.000051 0.005751 0.005000 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001183 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000375 3 C 0.364835 0.370465 -0.013112 -0.007184 4 C -0.007184 -0.013112 0.370465 0.364835 5 C 0.000375 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 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 -0.000174 0.005000 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005000 -0.000174 -0.000008 13 H 0.567531 -0.041537 0.000861 -0.001472 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575631 -0.041537 16 H -0.001472 0.000861 -0.041537 0.567531 Mulliken charges: 1 1 C -0.338318 2 C -0.020188 3 C -0.338319 4 C -0.338319 5 C -0.020188 6 C -0.338319 7 H 0.144298 8 H 0.117058 9 H 0.117058 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048435 2 C 0.096871 3 C -0.048436 4 C -0.048435 5 C 0.096871 6 C -0.048435 APT charges: 1 1 C 0.081463 2 C -0.122108 3 C 0.081463 4 C 0.081461 5 C -0.122106 6 C 0.081462 7 H -0.008569 8 H 0.004152 9 H 0.004151 10 H -0.013915 11 H -0.008569 12 H -0.013915 13 H -0.008569 14 H -0.013915 15 H -0.013915 16 H -0.008569 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058978 2 C -0.117956 3 C 0.058978 4 C 0.058977 5 C -0.117955 6 C 0.058978 Electronic spatial extent (au): = 605.5341 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= -42.4845 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5963 YY= 2.3196 ZZ= 2.2767 XY= 0.0000 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0002 ZZZ= 1.2144 XYY= 0.0001 XXY= -0.0001 XXZ= -2.5294 XZZ= -0.0002 YZZ= 0.0002 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1288 YYYY= -319.1254 ZZZZ= -94.8292 XXXY= -0.0002 XXXZ= -0.0073 YYYX= 0.0000 YYYZ= 0.0042 ZZZX= -0.0052 ZZZY= 0.0045 XXYY= -119.4760 XXZZ= -79.0143 YYZZ= -70.2661 XXYZ= 0.0016 YYXZ= -0.0018 ZZXY= 0.0000 N-N= 2.251463966017D+02 E-N=-9.924401827026D+02 KE= 2.321693616828D+02 Exact polarizability: 72.801 0.000 80.964 0.001 -0.001 55.245 Approx polarizability: 124.884 0.000 140.152 0.002 -0.002 81.668 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.3738 -8.3303 -0.0009 -0.0009 -0.0009 15.4636 Low frequencies --- 17.6089 135.6170 261.7076 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5755653 1.2073719 0.5198170 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -530.3738 135.5611 261.7076 Red. masses -- 9.1579 2.2437 6.7704 Frc consts -- 1.5178 0.0243 0.2732 IR Inten -- 0.3356 0.0000 0.2876 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 0.01 0.01 -0.04 0.16 0.35 -0.01 -0.01 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.14 0.00 0.03 3 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 0.35 0.01 -0.01 4 6 0.43 0.03 -0.01 -0.01 0.04 0.16 -0.35 0.01 -0.01 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 -0.14 0.00 0.03 6 6 -0.43 0.03 0.01 0.01 0.04 -0.16 -0.35 -0.01 -0.01 7 1 0.20 -0.01 0.02 -0.04 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.20 0.00 0.01 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 -0.20 0.00 0.01 10 1 0.15 0.03 0.02 0.11 0.22 -0.17 -0.14 0.02 -0.01 11 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.15 0.03 0.02 0.11 -0.22 0.17 0.14 0.02 -0.01 13 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 0.28 0.02 -0.01 14 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 0.14 -0.02 -0.01 15 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 -0.14 -0.02 -0.01 16 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 339.3104 384.8933 401.5925 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2910 1.9956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.05 -0.07 0.00 0.09 -0.01 0.09 -0.03 2 6 0.00 0.13 0.00 0.15 0.00 -0.01 0.03 0.00 0.12 3 6 0.21 0.16 -0.05 -0.07 0.00 0.09 -0.01 -0.09 -0.03 4 6 0.21 -0.16 0.05 -0.07 0.00 -0.09 -0.01 0.09 0.03 5 6 0.00 -0.13 0.00 0.15 0.00 0.01 0.03 0.00 -0.12 6 6 -0.21 -0.16 -0.05 -0.07 0.00 -0.09 -0.01 -0.09 0.03 7 1 -0.24 0.15 0.04 -0.02 0.00 0.08 0.02 -0.04 -0.28 8 1 0.00 0.17 0.00 0.53 0.00 -0.08 0.11 0.00 0.10 9 1 0.00 -0.17 0.00 0.53 0.00 0.08 0.11 0.00 -0.10 10 1 -0.21 -0.16 -0.05 -0.25 0.05 -0.09 -0.08 -0.37 0.05 11 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.08 0.02 0.04 0.28 12 1 -0.21 0.16 0.05 -0.25 -0.05 0.09 -0.08 0.37 -0.05 13 1 0.24 0.15 -0.04 -0.02 0.00 0.08 0.02 0.04 -0.28 14 1 0.21 0.16 -0.05 -0.25 0.05 0.09 -0.08 -0.37 -0.05 15 1 0.21 -0.16 0.05 -0.25 -0.05 -0.09 -0.08 0.37 0.05 16 1 0.24 -0.15 0.04 -0.02 0.00 -0.08 0.02 -0.04 0.28 7 8 9 A A A Frequencies -- 403.9675 437.1340 747.4833 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.05 -0.03 0.09 -0.02 0.00 0.03 -0.01 2 6 0.16 0.00 -0.12 0.11 0.00 0.08 0.13 0.00 0.00 3 6 -0.04 0.04 0.05 -0.03 -0.09 -0.02 0.00 -0.03 -0.01 4 6 0.04 0.04 0.05 0.03 -0.09 -0.02 0.00 -0.03 -0.01 5 6 -0.16 0.00 -0.12 -0.11 0.00 0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 0.05 0.03 0.09 -0.02 0.00 0.03 -0.01 7 1 0.07 0.02 0.12 0.01 -0.03 -0.25 -0.38 0.02 0.13 8 1 0.49 0.00 -0.17 0.30 0.00 0.05 -0.23 0.00 0.06 9 1 -0.49 0.00 -0.17 -0.30 0.00 0.05 0.23 0.00 0.06 10 1 0.17 -0.19 0.06 0.11 0.32 -0.04 -0.22 -0.08 -0.01 11 1 -0.07 0.02 0.12 -0.01 -0.03 -0.25 0.38 0.02 0.13 12 1 -0.17 -0.19 0.06 -0.11 0.32 -0.04 0.22 -0.08 -0.01 13 1 0.07 -0.02 0.12 0.01 0.03 -0.25 -0.38 -0.02 0.13 14 1 -0.17 0.19 0.06 -0.11 -0.32 -0.04 0.22 0.08 -0.01 15 1 0.17 0.19 0.06 0.11 -0.32 -0.04 -0.22 0.08 -0.01 16 1 -0.07 -0.02 0.12 -0.01 0.03 -0.25 0.38 -0.02 0.13 10 11 12 A A A Frequencies -- 769.4347 783.1864 831.6979 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6956 1.6990 23.3351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 2 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 4 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 5 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 7 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 8 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 11 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 12 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 13 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 14 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 15 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 16 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 13 14 15 A A A Frequencies -- 864.9126 960.6786 981.9111 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5240 0.5783 0.7020 IR Inten -- 0.0000 0.0000 2.4282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.06 0.01 -0.01 0.03 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 -0.01 3 6 0.00 0.02 0.06 -0.01 -0.01 -0.03 -0.04 0.02 0.01 4 6 0.00 -0.02 -0.06 -0.01 0.01 0.03 0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 -0.01 6 6 0.00 -0.02 0.06 0.01 0.01 -0.03 0.04 -0.02 0.01 7 1 -0.30 0.08 0.17 -0.20 -0.17 -0.16 0.35 0.02 -0.07 8 1 0.00 -0.11 0.00 0.00 0.22 0.00 -0.27 0.00 0.06 9 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.27 0.00 0.06 10 1 0.29 0.16 0.04 0.22 -0.28 -0.01 -0.28 0.02 0.00 11 1 -0.30 -0.08 -0.17 -0.20 0.17 0.16 -0.35 0.02 -0.07 12 1 0.29 -0.16 -0.04 0.22 0.28 0.01 0.28 0.02 0.00 13 1 0.30 0.08 -0.17 0.20 -0.17 0.16 0.35 -0.02 -0.07 14 1 -0.29 -0.16 0.04 -0.22 0.28 -0.01 0.28 -0.02 0.00 15 1 -0.29 0.16 -0.04 -0.22 -0.28 0.01 -0.28 -0.02 0.00 16 1 0.30 -0.08 0.17 0.20 0.17 -0.16 -0.35 -0.02 -0.07 16 17 18 A A A Frequencies -- 989.4072 1013.0569 1020.1819 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2424 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 -0.01 0.00 3 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 0.07 -0.01 0.00 4 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 0.01 0.00 6 6 -0.01 -0.02 0.03 0.07 0.04 0.01 -0.07 0.01 0.00 7 1 -0.16 -0.17 -0.16 -0.37 -0.15 -0.03 0.33 0.07 -0.03 8 1 0.00 0.27 0.00 0.20 0.00 -0.01 0.00 -0.01 0.00 9 1 0.00 0.27 0.00 0.20 0.00 0.01 0.00 0.01 0.00 10 1 -0.24 0.27 0.01 -0.25 0.01 0.01 0.36 -0.01 0.01 11 1 0.16 -0.17 -0.16 -0.37 0.15 0.03 0.33 -0.07 0.03 12 1 0.24 0.27 0.01 -0.25 -0.01 -0.01 0.36 0.01 -0.01 13 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 -0.33 0.07 0.03 14 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 -0.36 0.01 0.01 15 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 -0.36 -0.01 -0.01 16 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 -0.33 -0.07 -0.03 19 20 21 A A A Frequencies -- 1037.4171 1040.7544 1080.0397 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9021 0.9250 IR Inten -- 0.1735 42.6355 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.02 0.01 0.08 -0.03 -0.01 -0.08 -0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 0.01 -0.03 0.00 0.05 3 6 -0.01 -0.09 -0.02 0.01 -0.08 -0.03 -0.01 0.08 -0.01 4 6 0.01 -0.09 -0.02 0.01 0.08 0.03 0.01 0.08 -0.01 5 6 0.05 0.00 0.00 -0.06 0.00 -0.01 0.03 0.00 0.05 6 6 0.01 0.09 -0.02 0.01 -0.08 0.03 0.01 -0.08 -0.01 7 1 0.11 0.25 0.21 -0.13 0.18 0.20 -0.13 -0.16 -0.10 8 1 0.34 0.00 -0.07 0.45 0.00 -0.09 0.43 0.00 -0.03 9 1 -0.34 0.00 -0.07 0.45 0.00 0.09 -0.42 0.00 -0.03 10 1 -0.24 -0.08 0.00 0.20 0.07 0.01 -0.31 0.03 -0.03 11 1 -0.11 0.25 0.21 -0.13 -0.18 -0.20 0.13 -0.16 -0.10 12 1 0.24 -0.08 0.00 0.20 -0.07 -0.01 0.31 0.03 -0.03 13 1 0.11 -0.25 0.21 -0.13 -0.18 0.20 -0.13 0.16 -0.10 14 1 0.24 0.08 0.00 0.20 0.07 -0.01 0.31 -0.03 -0.03 15 1 -0.24 0.08 0.00 0.20 -0.07 0.01 -0.31 -0.03 -0.03 16 1 -0.11 -0.25 0.21 -0.13 0.18 -0.20 0.13 0.16 -0.10 22 23 24 A A A Frequencies -- 1081.3050 1284.8484 1286.6855 Red. masses -- 1.3311 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2353 0.8672 0.2276 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 -0.05 -0.03 -0.04 -0.09 2 6 0.00 0.00 -0.01 0.00 0.09 0.00 0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 -0.03 0.04 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 0.05 -0.03 -0.04 0.09 5 6 0.00 0.00 0.01 0.00 0.09 0.00 0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 -0.03 0.04 0.09 7 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 0.12 0.02 -0.02 8 1 -0.28 0.00 0.03 0.00 0.56 0.00 0.06 0.00 0.18 9 1 -0.28 0.00 -0.03 0.00 0.56 0.00 0.06 0.00 -0.18 10 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 -0.04 0.43 0.07 11 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 0.12 -0.02 0.02 12 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 -0.04 -0.43 -0.07 13 1 0.06 -0.18 0.16 0.06 -0.07 0.06 0.12 -0.02 -0.02 14 1 -0.37 0.09 0.02 0.18 -0.21 0.04 -0.04 0.43 -0.07 15 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 -0.04 -0.43 0.07 16 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 0.12 0.02 0.02 25 26 27 A A A Frequencies -- 1293.9505 1305.2615 1447.7179 Red. masses -- 2.0194 1.2586 1.3209 Frc consts -- 1.9921 1.2634 1.6312 IR Inten -- 0.5667 0.0000 4.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.09 -0.02 -0.04 -0.05 0.01 -0.01 0.03 2 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.02 0.02 -0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 4 6 0.02 0.02 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 5 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.02 -0.02 -0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 7 1 0.09 0.04 0.01 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 8 1 0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.16 -0.41 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 11 1 -0.09 0.04 0.01 0.01 0.03 0.05 0.06 -0.20 -0.27 12 1 -0.16 -0.41 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 13 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.27 14 1 -0.16 0.41 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 15 1 0.16 0.41 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 16 1 -0.09 -0.04 0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1460.1375 1542.4926 1556.7198 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3410 5.4699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 -0.07 -0.04 -0.01 -0.06 -0.04 2 6 0.00 0.08 0.00 0.02 0.00 0.04 0.02 0.00 0.03 3 6 0.01 0.01 -0.02 -0.01 0.07 -0.04 -0.01 0.06 -0.04 4 6 0.01 -0.01 0.02 -0.01 -0.07 0.04 0.01 0.06 -0.04 5 6 0.00 -0.08 0.00 0.02 0.00 -0.04 -0.02 0.00 0.03 6 6 -0.01 -0.01 -0.02 -0.01 0.07 0.04 0.01 -0.06 -0.04 7 1 -0.03 -0.20 -0.31 0.03 0.16 0.34 0.02 0.16 0.33 8 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 0.04 9 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 10 1 0.05 0.28 -0.03 -0.05 -0.31 0.07 0.07 0.31 -0.06 11 1 -0.03 0.20 0.31 0.03 -0.16 -0.34 -0.02 0.16 0.33 12 1 0.05 -0.28 0.03 -0.05 0.31 -0.07 -0.07 0.31 -0.06 13 1 0.03 -0.19 0.31 0.03 -0.16 0.34 0.02 -0.16 0.33 14 1 -0.05 -0.28 -0.03 -0.05 -0.31 -0.07 -0.07 -0.31 -0.06 15 1 -0.05 0.28 0.03 -0.05 0.31 0.07 0.07 -0.31 -0.06 16 1 0.03 0.19 -0.31 0.03 0.16 -0.34 -0.02 -0.16 0.33 31 32 33 A A A Frequencies -- 1575.2148 1639.2723 3134.9554 Red. masses -- 1.8792 3.4706 1.0843 Frc consts -- 2.7473 5.4949 6.2788 IR Inten -- 0.2023 0.0000 8.5655 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.01 0.00 0.06 3 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 -0.01 0.00 4 6 0.01 -0.09 0.03 -0.02 -0.14 0.04 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 0.01 0.00 -0.06 6 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 -0.01 0.00 7 1 -0.05 0.05 0.26 0.01 0.01 -0.20 0.02 -0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 0.67 10 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 0.03 11 1 0.05 0.05 0.26 0.01 -0.01 0.20 0.02 0.10 -0.06 12 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 -0.03 13 1 0.05 0.05 -0.26 -0.01 0.01 0.20 0.02 0.10 0.06 14 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 -0.03 15 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 0.03 16 1 -0.05 0.05 -0.26 -0.01 -0.01 -0.20 0.02 -0.10 -0.06 34 35 36 A A A Frequencies -- 3138.1606 3147.7833 3151.7581 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2989 6.1780 6.2127 IR Inten -- 33.3449 0.0000 10.7344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 2 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 4 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 5 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 7 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 8 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 9 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 10 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 11 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 12 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 13 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 14 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 15 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 16 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 37 38 39 A A A Frequencies -- 3157.2567 3162.8868 3226.1086 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2455 6.8468 IR Inten -- 31.5548 5.2546 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.07 0.29 -0.17 0.06 -0.28 0.17 -0.08 0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 10 1 0.00 0.02 0.37 0.01 -0.02 -0.36 0.00 0.03 0.31 11 1 0.07 0.29 -0.17 -0.06 -0.28 0.17 -0.08 -0.33 0.19 12 1 0.00 0.02 0.37 -0.01 -0.02 -0.36 0.00 -0.03 -0.31 13 1 0.07 0.29 0.17 0.06 0.28 0.17 0.08 0.33 0.19 14 1 0.00 0.02 -0.37 -0.01 0.02 -0.36 0.00 -0.03 0.31 15 1 0.00 0.02 -0.37 0.01 0.02 -0.36 0.00 0.03 -0.31 16 1 -0.07 0.29 0.17 -0.06 0.28 0.17 0.08 -0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2031 3237.4231 3241.1977 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2068 14.5835 48.4614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 8 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 9 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 10 1 0.00 -0.03 -0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.07 0.30 -0.17 12 1 0.00 0.03 0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.07 -0.30 -0.17 14 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.07 -0.30 -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 -- 406.27371 505.92965 791.43221 X 1.00000 0.00000 -0.00004 Y 0.00000 1.00000 0.00004 Z 0.00004 -0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17120 0.10944 Rotational constants (GHZ): 4.44218 3.56718 2.28035 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.4 (Joules/Mol) 88.32276 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.04 376.54 488.19 553.77 577.80 (Kelvin) 581.22 628.94 1075.46 1107.04 1126.83 1196.63 1244.41 1382.20 1412.75 1423.53 1457.56 1467.81 1492.61 1497.41 1553.93 1555.75 1848.61 1851.25 1861.70 1877.98 2082.94 2100.81 2219.30 2239.77 2266.38 2358.54 4510.50 4515.11 4528.95 4534.67 4542.58 4550.68 4641.64 4643.22 4657.92 4663.35 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= 0.111342 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431751 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 77.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.556 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 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 0.611644D-51 -51.213501 -117.923445 Total V=0 0.336862D+14 13.527452 31.148109 Vib (Bot) 0.144942D-63 -63.838807 -146.994284 Vib (Bot) 1 0.150172D+01 0.176590 0.406614 Vib (Bot) 2 0.741546D+00 -0.129862 -0.299018 Vib (Bot) 3 0.547481D+00 -0.261631 -0.602428 Vib (Bot) 4 0.468142D+00 -0.329623 -0.758984 Vib (Bot) 5 0.443306D+00 -0.353296 -0.813495 Vib (Bot) 6 0.439930D+00 -0.356617 -0.821141 Vib (Bot) 7 0.396365D+00 -0.401904 -0.925419 Vib (V=0) 0.798264D+01 0.902147 2.077270 Vib (V=0) 1 0.208277D+01 0.318642 0.733701 Vib (V=0) 2 0.139437D+01 0.144377 0.332440 Vib (V=0) 3 0.124144D+01 0.093926 0.216273 Vib (V=0) 4 0.118495D+01 0.073700 0.169701 Vib (V=0) 5 0.116822D+01 0.067525 0.155483 Vib (V=0) 6 0.116599D+01 0.066694 0.153568 Vib (V=0) 7 0.113805D+01 0.056161 0.129315 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144380D+06 5.159508 11.880206 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005040 0.000001560 0.000003222 2 6 -0.000007746 -0.000000468 -0.000008398 3 6 -0.000005549 -0.000000936 0.000003089 4 6 0.000005020 -0.000000803 0.000002412 5 6 0.000008037 0.000000586 -0.000008585 6 6 0.000005335 0.000000797 0.000002740 7 1 -0.000000073 -0.000006478 0.000003213 8 1 0.000001617 -0.000000064 0.000008823 9 1 -0.000001760 -0.000000077 0.000009239 10 1 0.000001028 -0.000000647 -0.000006319 11 1 -0.000000100 -0.000006574 0.000003203 12 1 -0.000000956 -0.000000732 -0.000006462 13 1 0.000000113 0.000006408 0.000003241 14 1 -0.000001006 0.000000688 -0.000006667 15 1 0.000000979 0.000000635 -0.000005872 16 1 0.000000102 0.000006105 0.000003121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009239 RMS 0.000004465 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 --- -0.11715 0.00154 0.01008 0.01017 0.01233 Eigenvalues --- 0.01233 0.01585 0.01691 0.02779 0.02863 Eigenvalues --- 0.03291 0.03487 0.03534 0.04670 0.05033 Eigenvalues --- 0.06884 0.07027 0.07815 0.07985 0.08413 Eigenvalues --- 0.08816 0.12735 0.14289 0.15689 0.15956 Eigenvalues --- 0.16071 0.20238 0.20625 0.28380 0.30108 Eigenvalues --- 0.42201 0.48823 0.61708 0.63522 0.80032 Eigenvalues --- 0.91234 0.93052 0.93325 1.06659 1.11587 Eigenvalues --- 1.12771 1.25214 Eigenvalue 1 is -1.17D-01 should be greater than 0.000000 Eigenvector: X4 X3 X1 X6 Y5 1 0.48827 -0.48827 0.48827 -0.48827 -0.06698 Y2 X16 X11 X7 X13 1 -0.06698 0.06284 -0.06284 0.06284 -0.06284 Angle between quadratic step and forces= 66.73 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000004 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.08496 -0.00001 0.00000 -0.00017 -0.00017 -2.08513 Y1 2.30573 0.00000 0.00000 -0.00002 -0.00002 2.30572 Z1 0.33432 0.00000 0.00000 0.00001 0.00000 0.33433 X2 -2.69935 -0.00001 0.00000 -0.00010 -0.00010 -2.69945 Y2 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 Z2 -0.77820 -0.00001 0.00000 -0.00003 -0.00004 -0.77824 X3 -2.08494 -0.00001 0.00000 -0.00017 -0.00017 -2.08512 Y3 -2.30572 0.00000 0.00000 0.00002 0.00002 -2.30571 Z3 0.33451 0.00000 0.00000 0.00000 0.00000 0.33451 X4 2.08494 0.00001 0.00000 0.00017 0.00017 2.08511 Y4 -2.30571 0.00000 0.00000 0.00002 0.00002 -2.30569 Z4 0.33466 0.00000 0.00000 0.00001 0.00000 0.33466 X5 2.69940 0.00001 0.00000 0.00010 0.00010 2.69951 Y5 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 Z5 -0.77801 -0.00001 0.00000 -0.00003 -0.00003 -0.77804 X6 2.08492 0.00001 0.00000 0.00017 0.00017 2.08509 Y6 2.30575 0.00000 0.00000 -0.00002 -0.00002 2.30573 Z6 0.33449 0.00000 0.00000 0.00000 0.00000 0.33448 X7 -2.51038 0.00000 0.00000 -0.00017 -0.00017 -2.51054 Y7 4.05732 -0.00001 0.00000 -0.00002 -0.00002 4.05730 Z7 -0.65074 0.00000 0.00000 0.00005 0.00004 -0.65069 X8 -3.05166 0.00000 0.00000 -0.00014 -0.00014 -3.05180 Y8 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 Z8 -2.80983 0.00001 0.00000 0.00000 0.00000 -2.80984 X9 3.05187 0.00000 0.00000 0.00014 0.00014 3.05201 Y9 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00010 Z9 -2.80961 0.00001 0.00000 0.00000 0.00000 -2.80961 X10 2.10309 0.00000 0.00000 0.00008 0.00008 2.10317 Y10 2.45716 0.00000 0.00000 -0.00006 -0.00006 2.45711 Z10 2.38267 -0.00001 0.00000 -0.00002 -0.00002 2.38265 X11 2.51040 0.00000 0.00000 0.00016 0.00016 2.51056 Y11 4.05734 -0.00001 0.00000 -0.00002 -0.00002 4.05732 Z11 -0.65053 0.00000 0.00000 0.00003 0.00002 -0.65051 X12 -2.10329 0.00000 0.00000 -0.00007 -0.00007 -2.10336 Y12 2.45716 0.00000 0.00000 -0.00007 -0.00007 2.45709 Z12 2.38251 -0.00001 0.00000 -0.00001 -0.00001 2.38250 X13 -2.51035 0.00000 0.00000 -0.00016 -0.00016 -2.51051 Y13 -4.05739 0.00001 0.00000 0.00002 0.00002 -4.05737 Z13 -0.65040 0.00000 0.00000 0.00003 0.00003 -0.65038 X14 -2.10326 0.00000 0.00000 -0.00008 -0.00008 -2.10334 Y14 -2.45698 0.00000 0.00000 0.00006 0.00006 -2.45692 Z14 2.38271 -0.00001 0.00000 -0.00002 -0.00002 2.38269 X15 2.10312 0.00000 0.00000 0.00007 0.00007 2.10319 Y15 -2.45698 0.00000 0.00000 0.00007 0.00007 -2.45691 Z15 2.38285 -0.00001 0.00000 -0.00001 -0.00001 2.38284 X16 2.51043 0.00000 0.00000 0.00016 0.00016 2.51059 Y16 -4.05737 0.00001 0.00000 0.00002 0.00002 -4.05735 Z16 -0.65024 0.00000 0.00000 0.00005 0.00004 -0.65020 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000173 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-3.503189D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP64|Freq|RB3LYP|6-31G(d)|C6H10|AMS111|26- Nov-2013|0||# freq rb3lyp/6-31g(d) geom=connectivity genchk||Boat TS R eOpt Freq||0,1|C,-1.103315,1.220142,0.176917|C,-1.428434,-0.000022,-0. 411808|C,-1.103304,-1.220136,0.177016|C,1.103303,-1.220129,0.177093|C, 1.428463,-0.00001,-0.411703|C,1.103291,1.22015,0.177003|H,-1.328435,2. 147042,-0.344355|H,-1.614871,-0.000066,-1.4869|H,1.614979,-0.000048,-1 .486782|H,1.112907,1.300275,1.260856|H,1.328446,2.147054,-0.344247|H,- 1.113015,1.300273,1.260769|H,-1.328421,-2.14708,-0.344179|H,-1.112999, -1.300177,1.260875|H,1.112923,-1.300176,1.260951|H,1.328461,-2.147068, -0.344092||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5430931|RMSD=3.1 16e-009|RMSF=4.465e-006|ZeroPoint=0.1407513|Thermal=0.1470856|Dipole=0 .0000004,0.0000015,0.0241268|DipoleDeriv=0.0858493,-0.0090611,0.060118 9,0.0200317,0.0687683,-0.0417359,-0.1273161,-0.0283459,0.0897705,-0.44 89961,-0.0000023,-0.0214257,0.0000082,-0.0535572,0.0000073,0.2145948,0 .0000093,0.1362298,0.0858512,0.0090669,0.0601182,-0.0200423,0.0687724, 0.0417376,-0.1273144,0.0283452,0.0897645,0.0858411,-0.0090677,-0.06011 85,0.0200382,0.068772,0.041739,0.127314,0.028347,0.0897687,-0.4489806, -0.0000018,0.0213825,-0.0000091,-0.0535549,0.0000072,-0.2146381,0.0000 053,0.1362168,0.085844,0.0090654,-0.0601188,-0.0200284,0.0687673,-0.04 17375,0.1273159,-0.0283429,0.0897748,0.0301441,0.0937466,-0.0208476,0. 0478751,-0.0700636,0.0406824,-0.0115627,0.0526299,0.0142117,0.1224248, -0.0000002,-0.0156139,-0.0000036,0.0265144,-0.0000066,-0.0977089,-0.00 00071,-0.1364841,0.1224158,0.0000011,0.0156329,0.0000039,0.0265143,-0. 0000059,0.0977277,-0.0000055,-0.1364762,0.0472944,-0.0380482,0.0109231 ,-0.0161627,0.0148177,0.0178333,-0.0169081,-0.0271593,-0.1038583,0.030 1425,-0.0937507,0.0208484,-0.0478775,-0.0700645,0.0406783,0.0115632,0. 052622,0.0142148,0.0472937,0.0380506,-0.0109117,0.0161619,0.0148179,0. 0178338,0.0169198,-0.0271568,-0.1038576,0.0301447,-0.0937485,-0.020840 1,-0.0478754,-0.0700717,-0.0406753,-0.0115582,-0.0526223,0.0142196,0.0 472937,-0.0380511,-0.0109091,-0.0161602,0.0148186,-0.0178438,0.0169205 ,0.0271474,-0.1038585,0.0472947,0.0380493,0.01092,0.0161617,0.014819,- 0.0178418,-0.0169096,0.0271501,-0.1038578,0.0301427,0.0937516,0.020841 3,0.0478787,-0.0700699,-0.040672,0.0115603,-0.0526163,0.0142213|Polar= 72.800818,-0.0000464,80.9642989,0.0006532,-0.0010023,55.2453296|PG=C01 [X(C6H10)]|NImag=1||0.07472359,-0.03080392,0.69623439,0.06101128,0.01 701381,0.64174493,-0.05350953,-0.05619724,-0.03834132,0.20270835,0.001 54376,-0.29583504,-0.09388435,0.00000331,0.68864064,-0.03780398,-0.119 54048,-0.16757237,0.12436535,-0.00000028,0.65081745,0.04437236,0.02645 569,0.01760076,-0.05350988,-0.00154489,-0.03780510,0.07472340,-0.02645 367,-0.05881105,0.00063294,0.05619581,-0.29581581,0.11954970,0.0308050 2,0.69622987,0.01760274,-0.00062665,0.01808688,-0.03834691,0.09389393, 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LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 3 minutes 33.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 21:05:02 2013.