Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1976. 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 ****************************************** %chk=H:\Comp lab - physical\Part 1\SB_ANTIPP2_FREQ.chk Default route: MaxDisk=10GB --------------------------------------- # freq b3lyp/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=-5,140=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; ------------------------------------ Antiperiplanar conformer 2 frequency ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.55939 0.17821 -0.5045 C 0.55939 -0.17821 0.5045 H -0.24359 -0.16184 -1.50151 H -0.66813 1.26917 -0.56382 H 0.24359 0.16184 1.50151 H 0.66813 -1.26917 0.56382 C 1.88114 0.44556 0.14889 C 2.99807 -0.22539 -0.13497 H 1.89656 1.53681 0.11555 H 3.92342 0.28333 -0.39219 H 3.03121 -1.31324 -0.11662 C -1.88114 -0.44556 -0.14889 C -2.99807 0.22539 0.13497 H -1.89656 -1.53681 -0.11555 H -3.92342 -0.28333 0.39219 H -3.03121 1.31324 0.11662 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 -0.559386 0.178212 -0.504497 2 6 0 0.559386 -0.178212 0.504497 3 1 0 -0.243592 -0.161838 -1.501506 4 1 0 -0.668132 1.269168 -0.563824 5 1 0 0.243592 0.161838 1.501506 6 1 0 0.668132 -1.269168 0.563824 7 6 0 1.881141 0.445560 0.148890 8 6 0 2.998066 -0.225387 -0.134970 9 1 0 1.896560 1.536809 0.115550 10 1 0 3.923417 0.283332 -0.392191 11 1 0 3.031210 -1.313235 -0.116624 12 6 0 -1.881141 -0.445560 -0.148890 13 6 0 -2.998066 0.225387 0.134970 14 1 0 -1.896560 -1.536809 -0.115550 15 1 0 -3.923417 -0.283332 0.392191 16 1 0 -3.031210 1.313235 0.116624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548147 0.000000 3 H 1.099721 2.160808 0.000000 4 H 1.097966 2.177847 1.762742 0.000000 5 H 2.160808 1.099721 3.059444 2.514559 0.000000 6 H 2.177847 1.097966 2.514559 3.082262 1.762742 7 C 2.540583 1.504189 2.758121 2.772198 2.142810 8 C 3.599293 2.521568 3.518495 3.982288 3.227247 9 H 2.874355 2.209211 3.174984 2.666613 2.558070 10 H 4.485442 3.511948 4.335057 4.699325 4.140285 11 H 3.907331 2.789979 3.737371 4.533644 3.544714 12 C 1.504189 2.540583 2.142810 2.140994 2.758121 13 C 2.521568 3.599293 3.227247 2.646958 3.518495 14 H 2.209211 2.874355 2.558070 3.095722 3.174984 15 H 3.511948 4.485442 4.140285 3.731099 4.335057 16 H 2.789979 3.907331 3.544714 2.459490 3.737371 6 7 8 9 10 6 H 0.000000 7 C 2.140994 0.000000 8 C 2.646958 1.333517 0.000000 9 H 3.095722 1.091867 2.093182 0.000000 10 H 3.731099 2.118957 1.086845 2.436628 0.000000 11 H 2.459490 2.118140 1.088507 3.076375 1.849594 12 C 2.772198 3.877826 4.884192 4.274429 5.855200 13 C 3.982288 4.884192 6.019108 5.067304 6.941771 14 H 2.666613 4.274429 5.067304 4.887565 6.104226 15 H 4.699325 5.855200 6.941771 6.104226 7.906274 16 H 4.533644 4.988496 6.227586 4.932839 7.048860 11 12 13 14 15 11 H 0.000000 12 C 4.988496 0.000000 13 C 6.227586 1.333517 0.000000 14 H 4.932839 1.091867 2.093182 0.000000 15 H 7.048860 2.118957 1.086845 2.436628 0.000000 16 H 6.611028 2.118140 1.088507 3.076375 1.849594 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 -0.559386 0.178212 -0.504497 2 6 0 0.559386 -0.178212 0.504497 3 1 0 -0.243592 -0.161838 -1.501506 4 1 0 -0.668132 1.269168 -0.563824 5 1 0 0.243592 0.161838 1.501506 6 1 0 0.668132 -1.269168 0.563824 7 6 0 1.881141 0.445560 0.148890 8 6 0 2.998066 -0.225387 -0.134970 9 1 0 1.896560 1.536809 0.115550 10 1 0 3.923417 0.283332 -0.392191 11 1 0 3.031210 -1.313235 -0.116624 12 6 0 -1.881141 -0.445560 -0.148890 13 6 0 -2.998066 0.225387 0.134970 14 1 0 -1.896560 -1.536809 -0.115550 15 1 0 -3.923417 -0.283332 0.392191 16 1 0 -3.031210 1.313235 0.116624 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706017 1.3349192 1.3145439 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4885698792 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= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611702727 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0103 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=27978248. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.63D+01 5.71D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.18D+01 8.55D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 4.87D-01 1.40D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.73D-03 1.06D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.18D-05 4.13D-04. 21 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.20D-08 1.63D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.48D-11 5.14D-07. 1 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.96D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 161 with 27 vectors. Isotropic polarizability for W= 0.000000 63.29 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 (AG) (AU) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30466 1.30976 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48764 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054574 0.351923 0.363102 0.367797 -0.043998 -0.038447 2 C 0.351923 5.054574 -0.043998 -0.038447 0.363102 0.367797 3 H 0.363102 -0.043998 0.596267 -0.035492 0.006300 -0.004591 4 H 0.367797 -0.038447 -0.035492 0.597700 -0.004591 0.005352 5 H -0.043998 0.363102 0.006300 -0.004591 0.596267 -0.035492 6 H -0.038447 0.367797 -0.004591 0.005352 -0.035492 0.597700 7 C -0.041045 0.388354 0.000499 -0.002063 -0.032383 -0.037936 8 C -0.001603 -0.032351 0.001655 0.000082 0.000825 -0.006777 9 H -0.002103 -0.056889 -0.000168 0.004040 -0.001959 0.005400 10 H -0.000103 0.004904 -0.000051 0.000005 -0.000207 0.000054 11 H 0.000191 -0.012410 0.000066 0.000020 0.000154 0.007090 12 C 0.388354 -0.041045 -0.032383 -0.037936 0.000499 -0.002063 13 C -0.032351 -0.001603 0.000825 -0.006777 0.001655 0.000082 14 H -0.056889 -0.002103 -0.001959 0.005400 -0.000168 0.004040 15 H 0.004904 -0.000103 -0.000207 0.000054 -0.000051 0.000005 16 H -0.012410 0.000191 0.000154 0.007090 0.000066 0.000020 7 8 9 10 11 12 1 C -0.041045 -0.001603 -0.002103 -0.000103 0.000191 0.388354 2 C 0.388354 -0.032351 -0.056889 0.004904 -0.012410 -0.041045 3 H 0.000499 0.001655 -0.000168 -0.000051 0.000066 -0.032383 4 H -0.002063 0.000082 0.004040 0.000005 0.000020 -0.037936 5 H -0.032383 0.000825 -0.001959 -0.000207 0.000154 0.000499 6 H -0.037936 -0.006777 0.005400 0.000054 0.007090 -0.002063 7 C 4.770363 0.684998 0.367102 -0.024702 -0.035273 0.003961 8 C 0.684998 5.007037 -0.047490 0.365378 0.368722 -0.000045 9 H 0.367102 -0.047490 0.610140 -0.008201 0.006120 0.000030 10 H -0.024702 0.365378 -0.008201 0.568443 -0.043775 0.000002 11 H -0.035273 0.368722 0.006120 -0.043775 0.574896 -0.000008 12 C 0.003961 -0.000045 0.000030 0.000002 -0.000008 4.770363 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.684998 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367102 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024702 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035273 13 14 15 16 1 C -0.032351 -0.056889 0.004904 -0.012410 2 C -0.001603 -0.002103 -0.000103 0.000191 3 H 0.000825 -0.001959 -0.000207 0.000154 4 H -0.006777 0.005400 0.000054 0.007090 5 H 0.001655 -0.000168 -0.000051 0.000066 6 H 0.000082 0.004040 0.000005 0.000020 7 C -0.000045 0.000030 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.684998 0.367102 -0.024702 -0.035273 13 C 5.007037 -0.047490 0.365378 0.368722 14 H -0.047490 0.610140 -0.008201 0.006120 15 H 0.365378 -0.008201 0.568443 -0.043775 16 H 0.368722 0.006120 -0.043775 0.574896 Mulliken charges: 1 1 C -0.301897 2 C -0.301897 3 H 0.149982 4 H 0.137767 5 H 0.149982 6 H 0.137767 7 C -0.041853 8 C -0.340432 9 H 0.123974 10 H 0.138252 11 H 0.134207 12 C -0.041853 13 C -0.340432 14 H 0.123974 15 H 0.138252 16 H 0.134207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014148 2 C -0.014148 7 C 0.082121 8 C -0.067973 12 C 0.082121 13 C -0.067973 APT charges: 1 1 C 0.103700 2 C 0.103700 3 H -0.043758 4 H -0.041185 5 H -0.043758 6 H -0.041185 7 C 0.069931 8 C -0.106865 9 H -0.013611 10 H 0.013847 11 H 0.017941 12 C 0.069931 13 C -0.106865 14 H -0.013611 15 H 0.013847 16 H 0.017941 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018757 2 C 0.018757 7 C 0.056320 8 C -0.075077 12 C 0.056320 13 C -0.075077 Electronic spatial extent (au): = 926.1821 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= -38.3818 YY= -35.7635 ZZ= -40.5730 XY= 0.0850 XZ= -1.1519 YZ= 0.1005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4759 ZZ= -2.3336 XY= 0.0850 XZ= -1.1519 YZ= 0.1005 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= -1038.2645 YYYY= -100.1700 ZZZZ= -84.2200 XXXY= 8.1879 XXXZ= -27.9377 YYYX= 0.5352 YYYZ= 0.9529 ZZZX= 0.2261 ZZZY= 2.0526 XXYY= -187.2653 XXZZ= -215.7642 YYZZ= -33.3398 XXYZ= -1.7527 YYXZ= -0.3410 ZZXY= 0.8939 N-N= 2.114885698792D+02 E-N=-9.649437990531D+02 KE= 2.322230918327D+02 Symmetry AG KE= 1.176805792552D+02 Symmetry AU KE= 1.145425125775D+02 Exact polarizability: 93.120 -8.581 58.953 -9.516 1.148 37.810 Approx polarizability: 117.149 -19.642 87.979 -15.896 4.340 53.965 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 --- -18.8467 -11.7142 0.0004 0.0007 0.0008 1.7395 Low frequencies --- 72.7153 80.1375 120.0122 Diagonal vibrational polarizability: 1.5919783 0.9646446 3.7806477 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 -- 72.7153 80.1375 120.0078 Red. masses -- 2.7177 2.6711 2.4714 Frc consts -- 0.0085 0.0101 0.0210 IR Inten -- 0.0184 0.1187 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.13 -0.01 0.18 0.05 -0.06 0.09 0.10 2 6 0.04 -0.01 0.13 -0.01 0.18 0.05 0.06 -0.09 -0.10 3 1 0.05 -0.03 0.14 0.05 0.30 0.03 -0.19 0.25 0.00 4 1 0.04 -0.01 0.10 -0.11 0.18 0.15 -0.06 0.10 0.29 5 1 0.05 -0.03 0.14 0.05 0.30 0.03 0.19 -0.25 0.00 6 1 0.04 -0.01 0.10 -0.11 0.18 0.15 0.06 -0.10 -0.29 7 6 0.02 0.00 0.10 0.05 0.00 -0.05 0.03 -0.04 -0.13 8 6 -0.05 0.01 -0.22 -0.04 -0.18 -0.01 0.13 0.02 0.10 9 1 0.07 0.01 0.32 0.19 -0.01 -0.17 -0.06 -0.04 -0.28 10 1 -0.07 0.02 -0.26 0.02 -0.33 -0.10 0.11 0.07 0.12 11 1 -0.10 0.00 -0.45 -0.19 -0.18 0.11 0.23 0.03 0.27 12 6 0.02 0.00 0.10 0.05 0.00 -0.05 -0.03 0.04 0.13 13 6 -0.05 0.01 -0.22 -0.04 -0.18 -0.01 -0.13 -0.02 -0.10 14 1 0.07 0.01 0.32 0.19 -0.01 -0.17 0.06 0.04 0.28 15 1 -0.07 0.02 -0.26 0.02 -0.33 -0.10 -0.11 -0.07 -0.12 16 1 -0.10 0.00 -0.45 -0.19 -0.18 0.11 -0.23 -0.03 -0.27 4 5 6 AU AG AG Frequencies -- 219.7583 348.8490 394.2856 Red. masses -- 1.7687 2.4945 1.9800 Frc consts -- 0.0503 0.1789 0.1814 IR Inten -- 0.1592 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.13 -0.07 -0.08 0.01 -0.06 -0.03 0.08 2 6 0.02 -0.04 0.13 0.07 0.08 -0.01 0.06 0.03 -0.08 3 1 0.10 0.05 0.13 -0.11 -0.22 0.04 -0.09 0.17 0.00 4 1 0.03 -0.03 0.21 -0.05 -0.09 -0.16 -0.23 -0.04 0.24 5 1 0.10 0.05 0.13 0.11 0.22 -0.04 0.09 -0.17 0.00 6 1 0.03 -0.03 0.21 0.05 0.09 0.16 0.23 0.04 -0.24 7 6 -0.04 -0.02 -0.10 0.17 0.01 0.04 0.03 0.15 -0.02 8 6 0.01 0.04 -0.03 0.16 -0.01 -0.02 -0.08 -0.05 0.04 9 1 -0.17 -0.03 -0.41 0.29 0.01 0.29 0.12 0.15 0.09 10 1 -0.08 0.10 -0.27 0.21 0.01 0.18 0.08 -0.29 0.15 11 1 0.17 0.05 0.27 0.11 -0.01 -0.28 -0.38 -0.06 -0.01 12 6 -0.04 -0.02 -0.10 -0.17 -0.01 -0.04 -0.03 -0.15 0.02 13 6 0.01 0.04 -0.03 -0.16 0.01 0.02 0.08 0.05 -0.04 14 1 -0.17 -0.03 -0.41 -0.29 -0.01 -0.29 -0.12 -0.15 -0.09 15 1 -0.08 0.10 -0.27 -0.21 -0.01 -0.18 -0.08 0.29 -0.15 16 1 0.17 0.05 0.27 -0.11 0.01 0.28 0.38 0.06 0.01 7 8 9 AU AG AU Frequencies -- 461.6762 625.6672 669.4040 Red. masses -- 1.9584 1.5573 1.4833 Frc consts -- 0.2459 0.3592 0.3916 IR Inten -- 2.8940 0.0000 20.0232 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.00 -0.03 0.01 -0.04 0.03 -0.03 0.05 2 6 0.10 -0.06 0.00 0.03 -0.01 0.04 0.03 -0.03 0.05 3 1 0.06 -0.27 0.05 0.09 0.18 -0.06 0.18 0.13 0.04 4 1 0.29 -0.05 -0.18 -0.11 0.01 0.11 0.06 -0.02 0.20 5 1 0.06 -0.27 0.05 -0.09 -0.18 0.06 0.18 0.13 0.04 6 1 0.29 -0.05 -0.18 0.11 -0.01 -0.11 0.06 -0.02 0.20 7 6 0.00 0.13 -0.01 0.08 0.04 0.11 -0.04 0.01 -0.12 8 6 -0.10 -0.03 0.02 0.03 -0.01 -0.03 -0.01 0.01 0.02 9 1 -0.04 0.13 -0.10 0.03 0.03 -0.23 0.01 0.02 0.21 10 1 0.00 -0.26 -0.10 -0.05 -0.09 -0.49 0.13 -0.02 0.47 11 1 -0.33 -0.03 0.18 0.06 -0.01 0.31 -0.14 0.00 -0.28 12 6 0.00 0.13 -0.01 -0.08 -0.04 -0.11 -0.04 0.01 -0.12 13 6 -0.10 -0.03 0.02 -0.03 0.01 0.03 -0.01 0.01 0.02 14 1 -0.04 0.13 -0.10 -0.03 -0.03 0.23 0.01 0.02 0.21 15 1 0.00 -0.26 -0.10 0.05 0.09 0.49 0.13 -0.02 0.47 16 1 -0.33 -0.03 0.18 -0.06 0.01 -0.31 -0.14 0.00 -0.28 10 11 12 AU AU AG Frequencies -- 787.7979 938.1931 938.6540 Red. masses -- 1.2182 2.0457 1.3482 Frc consts -- 0.4455 1.0609 0.6998 IR Inten -- 4.0257 8.8892 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.05 0.14 0.06 -0.04 0.01 0.03 -0.02 2 6 0.04 -0.05 -0.05 0.14 0.06 -0.04 -0.01 -0.03 0.02 3 1 -0.16 0.39 -0.26 0.16 0.07 -0.04 0.02 0.00 -0.01 4 1 0.05 -0.02 0.46 0.18 0.07 -0.04 0.05 0.03 -0.04 5 1 -0.16 0.39 -0.26 0.16 0.07 -0.04 -0.02 0.00 0.01 6 1 0.05 -0.02 0.46 0.18 0.07 -0.04 -0.05 -0.03 0.04 7 6 0.01 0.01 0.04 -0.06 -0.06 0.04 0.02 0.01 0.02 8 6 -0.02 0.01 0.00 -0.11 -0.03 -0.02 -0.01 0.01 -0.11 9 1 -0.09 0.01 0.00 0.04 -0.07 -0.02 -0.05 0.01 0.00 10 1 0.00 -0.06 -0.10 -0.26 0.36 0.24 0.20 -0.08 0.46 11 1 -0.10 0.01 0.05 0.32 -0.01 0.13 0.02 0.02 0.46 12 6 0.01 0.01 0.04 -0.06 -0.06 0.04 -0.02 -0.01 -0.02 13 6 -0.02 0.01 0.00 -0.11 -0.03 -0.02 0.01 -0.01 0.11 14 1 -0.09 0.01 0.00 0.04 -0.07 -0.02 0.05 -0.01 0.00 15 1 0.00 -0.06 -0.10 -0.26 0.36 0.24 -0.20 0.08 -0.46 16 1 -0.10 0.01 0.05 0.32 -0.01 0.13 -0.02 -0.02 -0.46 13 14 15 AU AG AG Frequencies -- 940.1147 941.7901 1002.0343 Red. masses -- 1.4019 1.4225 1.8519 Frc consts -- 0.7300 0.7434 1.0955 IR Inten -- 64.7337 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.01 0.00 0.10 -0.04 0.15 -0.03 -0.08 2 6 0.04 0.02 -0.01 0.00 -0.10 0.04 -0.15 0.03 0.08 3 1 0.06 0.02 0.00 -0.04 -0.11 0.01 0.38 0.30 -0.11 4 1 0.05 0.02 -0.02 0.19 0.10 -0.19 0.03 -0.02 0.22 5 1 0.06 0.02 0.00 0.04 0.11 -0.01 -0.38 -0.30 0.11 6 1 0.05 0.02 -0.02 -0.19 -0.10 0.19 -0.03 0.02 -0.22 7 6 -0.03 -0.02 -0.03 0.02 0.02 -0.03 0.02 0.04 -0.06 8 6 0.00 -0.01 0.12 0.06 0.05 0.02 0.06 -0.01 0.00 9 1 0.02 -0.02 0.01 -0.23 0.03 0.07 0.14 0.04 -0.21 10 1 -0.21 0.09 -0.44 0.21 -0.32 -0.16 0.14 -0.07 0.15 11 1 -0.04 -0.02 -0.47 -0.38 0.03 -0.06 -0.02 -0.02 -0.24 12 6 -0.03 -0.02 -0.03 -0.02 -0.02 0.03 -0.02 -0.04 0.06 13 6 0.00 -0.01 0.12 -0.06 -0.05 -0.02 -0.06 0.01 0.00 14 1 0.02 -0.02 0.01 0.23 -0.03 -0.07 -0.14 -0.04 0.21 15 1 -0.21 0.09 -0.44 -0.21 0.32 0.16 -0.14 0.07 -0.15 16 1 -0.04 -0.02 -0.47 0.38 -0.03 0.06 0.02 0.02 0.24 16 17 18 AG AU AG Frequencies -- 1033.7490 1035.9793 1042.7231 Red. masses -- 2.5066 1.0877 1.3180 Frc consts -- 1.5782 0.6878 0.8443 IR Inten -- 0.0000 19.7406 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.05 0.20 -0.01 0.00 0.01 0.00 0.00 -0.07 2 6 -0.15 0.05 -0.20 -0.01 0.00 0.01 0.00 0.00 0.07 3 1 0.15 -0.16 0.24 -0.11 -0.05 -0.01 0.03 0.09 -0.09 4 1 0.35 -0.04 0.11 0.08 0.01 0.03 -0.05 0.01 0.06 5 1 -0.15 0.16 -0.24 -0.11 -0.05 -0.01 -0.03 -0.09 0.09 6 1 -0.35 0.04 -0.11 0.08 0.01 0.03 0.05 -0.01 -0.06 7 6 0.02 0.01 0.02 0.02 0.02 0.05 -0.02 0.01 -0.09 8 6 0.03 0.02 -0.01 0.00 -0.01 0.00 0.01 0.00 0.01 9 1 0.03 0.02 0.22 -0.05 0.00 -0.54 0.20 0.02 0.55 10 1 0.03 -0.10 -0.25 0.03 0.05 0.24 -0.05 0.00 -0.18 11 1 -0.02 0.02 0.27 -0.02 -0.02 -0.34 0.10 0.00 0.27 12 6 -0.02 -0.01 -0.02 0.02 0.02 0.05 0.02 -0.01 0.09 13 6 -0.03 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 14 1 -0.03 -0.02 -0.22 -0.05 0.00 -0.54 -0.20 -0.02 -0.55 15 1 -0.03 0.10 0.25 0.03 0.05 0.24 0.05 0.00 0.18 16 1 0.02 -0.02 -0.27 -0.02 -0.02 -0.34 -0.10 0.00 -0.27 19 20 21 AU AG AU Frequencies -- 1067.9436 1203.2106 1250.9516 Red. masses -- 1.3468 2.0979 1.4167 Frc consts -- 0.9050 1.7894 1.3062 IR Inten -- 9.5814 0.0000 0.5904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 0.02 0.15 0.01 -0.03 -0.07 -0.02 2 6 -0.06 -0.04 0.02 -0.02 -0.15 -0.01 -0.03 -0.07 -0.02 3 1 -0.30 -0.06 -0.04 0.07 -0.14 0.12 0.45 0.11 0.07 4 1 0.27 0.00 0.13 0.24 0.15 -0.27 -0.42 -0.10 0.04 5 1 -0.30 -0.06 -0.04 -0.07 0.14 -0.12 0.45 0.11 0.07 6 1 0.27 0.00 0.13 -0.24 -0.15 0.27 -0.42 -0.10 0.04 7 6 0.02 0.07 -0.04 0.06 0.13 -0.02 0.06 0.08 0.02 8 6 -0.01 -0.05 0.01 -0.05 -0.05 0.01 -0.04 -0.03 0.01 9 1 0.40 0.07 0.08 0.29 0.12 -0.07 0.07 0.08 -0.07 10 1 -0.13 0.17 -0.01 -0.18 0.21 0.04 -0.13 0.14 -0.01 11 1 0.29 -0.04 0.01 0.26 -0.04 -0.07 0.14 -0.02 -0.02 12 6 0.02 0.07 -0.04 -0.06 -0.13 0.02 0.06 0.08 0.02 13 6 -0.01 -0.05 0.01 0.05 0.05 -0.01 -0.04 -0.03 0.01 14 1 0.40 0.07 0.08 -0.29 -0.12 0.07 0.07 0.08 -0.07 15 1 -0.13 0.17 -0.01 0.18 -0.21 -0.04 -0.13 0.14 -0.01 16 1 0.29 -0.04 0.01 -0.26 0.04 0.07 0.14 -0.02 -0.02 22 23 24 AU AG AG Frequencies -- 1288.8344 1323.0262 1339.0675 Red. masses -- 1.2805 1.1077 1.2604 Frc consts -- 1.2532 1.1424 1.3316 IR Inten -- 6.4704 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.04 0.03 -0.02 -0.03 -0.01 0.04 0.02 2 6 -0.08 0.00 -0.04 -0.03 0.02 0.03 0.01 -0.04 -0.02 3 1 0.44 0.04 0.11 -0.45 0.02 -0.20 0.18 -0.03 0.11 4 1 0.45 0.06 0.13 0.35 0.02 0.15 -0.22 0.01 -0.14 5 1 0.44 0.04 0.11 0.45 -0.02 0.20 -0.18 0.03 -0.11 6 1 0.45 0.06 0.13 -0.35 -0.02 -0.15 0.22 -0.01 0.14 7 6 -0.02 -0.03 0.04 0.02 -0.01 0.01 -0.02 -0.06 0.00 8 6 0.01 0.03 -0.01 -0.02 0.03 0.00 -0.01 0.07 0.00 9 1 0.18 -0.03 -0.07 0.26 -0.02 -0.10 0.53 -0.08 -0.13 10 1 0.06 -0.08 -0.06 -0.04 0.06 0.00 0.03 -0.02 -0.01 11 1 -0.07 0.02 0.04 -0.14 0.03 0.04 -0.25 0.06 0.07 12 6 -0.02 -0.03 0.04 -0.02 0.01 -0.01 0.02 0.06 0.00 13 6 0.01 0.03 -0.01 0.02 -0.03 0.00 0.01 -0.07 0.00 14 1 0.18 -0.03 -0.07 -0.26 0.02 0.10 -0.53 0.08 0.13 15 1 0.06 -0.08 -0.06 0.04 -0.06 0.00 -0.03 0.02 0.01 16 1 -0.07 0.02 0.04 0.14 -0.03 -0.04 0.25 -0.06 -0.07 25 26 27 AU AG AG Frequencies -- 1343.1405 1384.1009 1473.7060 Red. masses -- 1.2400 1.4035 1.1813 Frc consts -- 1.3180 1.5841 1.5116 IR Inten -- 1.3919 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.12 0.03 0.02 -0.03 0.01 -0.01 2 6 0.03 -0.02 0.01 -0.12 -0.03 -0.02 0.03 -0.01 0.01 3 1 -0.07 -0.01 -0.03 -0.41 -0.01 -0.14 -0.01 -0.17 0.06 4 1 -0.21 -0.05 -0.02 -0.45 -0.04 -0.21 0.09 0.02 0.19 5 1 -0.07 -0.01 -0.03 0.41 0.01 0.14 0.01 0.17 -0.06 6 1 -0.21 -0.05 -0.02 0.45 0.04 0.21 -0.09 -0.02 -0.19 7 6 0.01 -0.06 -0.01 -0.01 0.02 0.02 -0.07 0.01 0.02 8 6 -0.03 0.07 0.01 0.01 -0.01 0.00 -0.01 0.02 0.00 9 1 0.55 -0.07 -0.15 0.00 0.02 0.01 0.17 0.01 -0.06 10 1 -0.03 0.06 0.02 0.07 -0.11 -0.04 0.22 -0.41 -0.05 11 1 -0.30 0.07 0.07 0.14 -0.01 -0.01 0.39 0.02 -0.11 12 6 0.01 -0.06 -0.01 0.01 -0.02 -0.02 0.07 -0.01 -0.02 13 6 -0.03 0.07 0.01 -0.01 0.01 0.00 0.01 -0.02 0.00 14 1 0.55 -0.07 -0.15 0.00 -0.02 -0.01 -0.17 -0.01 0.06 15 1 -0.03 0.06 0.02 -0.07 0.11 0.04 -0.22 0.41 0.05 16 1 -0.30 0.07 0.07 -0.14 0.01 0.01 -0.39 -0.02 0.11 28 29 30 AU AG AU Frequencies -- 1476.2192 1508.5602 1523.2099 Red. masses -- 1.1822 1.1099 1.1069 Frc consts -- 1.5179 1.4882 1.5131 IR Inten -- 1.5099 0.0000 5.6212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 0.03 0.04 -0.04 -0.02 -0.04 0.05 2 6 -0.03 0.01 -0.01 -0.03 -0.04 0.04 -0.02 -0.04 0.05 3 1 -0.01 -0.11 0.04 -0.02 -0.46 0.13 0.00 0.47 -0.13 4 1 0.08 0.02 0.10 -0.20 0.03 0.44 0.16 -0.03 -0.46 5 1 -0.01 -0.11 0.04 0.02 0.46 -0.13 0.00 0.47 -0.13 6 1 0.08 0.02 0.10 0.20 -0.03 -0.44 0.16 -0.03 -0.46 7 6 0.07 -0.01 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 8 6 0.02 -0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 9 1 -0.20 -0.01 0.06 -0.05 0.00 0.00 -0.02 0.00 -0.02 10 1 -0.23 0.43 0.05 -0.06 0.13 0.02 -0.04 0.08 0.01 11 1 -0.41 -0.02 0.11 -0.12 -0.01 0.02 -0.08 -0.01 0.01 12 6 0.07 -0.01 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 13 6 0.02 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 14 1 -0.20 -0.01 0.06 0.05 0.00 0.00 -0.02 0.00 -0.02 15 1 -0.23 0.43 0.05 0.06 -0.13 -0.02 -0.04 0.08 0.01 16 1 -0.41 -0.02 0.11 0.12 0.01 -0.02 -0.08 -0.01 0.01 31 32 33 AG AU AG Frequencies -- 1730.9520 1734.2448 3021.6930 Red. masses -- 4.4551 4.5026 1.0619 Frc consts -- 7.8646 7.9788 5.7125 IR Inten -- 0.0000 18.1433 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.01 -0.05 0.01 0.01 0.01 0.01 -0.05 2 6 0.04 -0.01 -0.01 -0.05 0.01 0.01 -0.01 -0.01 0.05 3 1 -0.10 -0.03 0.00 -0.07 -0.03 0.01 -0.18 0.21 0.57 4 1 0.11 0.01 -0.02 0.13 0.02 -0.02 0.04 -0.32 0.00 5 1 0.10 0.03 0.00 -0.07 -0.03 0.01 0.18 -0.21 -0.57 6 1 -0.11 -0.01 0.02 0.13 0.02 -0.02 -0.04 0.32 0.00 7 6 -0.26 0.11 0.07 0.27 -0.11 -0.07 0.00 0.00 0.00 8 6 0.22 -0.12 -0.06 -0.22 0.12 0.06 0.00 0.00 0.00 9 1 0.25 0.13 -0.07 -0.26 -0.12 0.07 0.00 0.02 0.00 10 1 0.02 0.32 -0.02 -0.03 -0.32 0.02 0.00 0.00 0.00 11 1 -0.31 -0.17 0.09 0.30 0.17 -0.08 0.00 -0.01 0.00 12 6 0.26 -0.11 -0.07 0.27 -0.11 -0.07 0.00 0.00 0.00 13 6 -0.22 0.12 0.06 -0.22 0.12 0.06 0.00 0.00 0.00 14 1 -0.25 -0.13 0.07 -0.26 -0.12 0.07 0.00 -0.02 0.00 15 1 -0.02 -0.32 0.02 -0.03 -0.32 0.02 0.00 0.00 0.00 16 1 0.31 0.17 -0.09 0.30 0.17 -0.08 0.00 0.01 0.00 34 35 36 AU AG AU Frequencies -- 3031.3283 3060.2995 3080.3252 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7458 6.0599 6.1635 IR Inten -- 53.6392 0.0000 35.8407 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.05 0.01 -0.06 -0.02 0.01 -0.06 -0.03 2 6 0.01 0.02 -0.05 -0.01 0.06 0.02 0.01 -0.06 -0.03 3 1 -0.17 0.19 0.53 -0.09 0.09 0.28 -0.10 0.11 0.34 4 1 0.04 -0.38 0.01 -0.06 0.63 -0.03 -0.06 0.58 -0.03 5 1 -0.17 0.19 0.53 0.09 -0.09 -0.28 -0.10 0.11 0.34 6 1 0.04 -0.38 0.01 0.06 -0.63 0.03 -0.06 0.58 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 37 38 39 AG AU AU Frequencies -- 3135.9162 3136.9745 3155.4730 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2773 6.2814 6.2550 IR Inten -- 0.0000 56.0546 14.7184 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 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.01 -0.01 -0.03 -0.02 0.01 0.05 -0.01 0.00 0.01 4 1 0.00 -0.04 0.00 -0.01 0.10 -0.01 0.00 0.01 0.00 5 1 -0.01 0.01 0.03 -0.02 0.01 0.05 -0.01 0.00 0.01 6 1 0.00 0.04 0.00 -0.01 0.10 -0.01 0.00 0.01 0.00 7 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 8 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 0.01 9 1 0.01 0.67 -0.02 0.01 0.67 -0.02 0.00 0.16 0.00 10 1 -0.14 -0.08 0.04 -0.14 -0.08 0.04 0.34 0.20 -0.10 11 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 -0.55 0.01 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 13 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 0.01 14 1 -0.01 -0.67 0.02 0.01 0.67 -0.02 0.00 0.16 0.00 15 1 0.14 0.08 -0.04 -0.14 -0.08 0.04 0.34 0.20 -0.10 16 1 0.00 -0.10 0.00 0.00 0.09 0.00 0.01 -0.55 0.01 40 41 42 AG AG AU Frequencies -- 3155.7320 3233.8948 3233.9217 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2577 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4808 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 6 0.03 -0.03 -0.01 -0.04 -0.06 0.01 -0.04 -0.06 0.01 9 1 0.00 -0.17 0.00 0.00 0.08 0.00 0.00 0.08 0.00 10 1 -0.34 -0.20 0.09 0.47 0.26 -0.13 0.47 0.26 -0.13 11 1 -0.01 0.55 -0.01 -0.02 0.42 -0.01 -0.02 0.43 -0.01 12 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 -0.03 0.03 0.01 0.04 0.06 -0.01 -0.04 -0.06 0.01 14 1 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 15 1 0.34 0.20 -0.09 -0.47 -0.26 0.13 0.47 0.26 -0.13 16 1 0.01 -0.55 0.01 0.02 -0.42 0.01 -0.02 0.43 -0.01 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 -- 110.920371351.947861372.90291 X 0.99999 0.00042 -0.00538 Y -0.00010 0.99826 0.05894 Z 0.00540 -0.05894 0.99825 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78086 0.06407 0.06309 Rotational constants (GHZ): 16.27060 1.33492 1.31454 Zero-point vibrational energy 374109.7 (Joules/Mol) 89.41437 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.62 115.30 172.66 316.18 501.92 (Kelvin) 567.29 664.25 900.19 963.12 1133.46 1349.85 1350.51 1352.61 1355.02 1441.70 1487.33 1490.54 1500.24 1536.53 1731.15 1799.84 1854.34 1903.54 1926.62 1932.48 1991.41 2120.33 2123.95 2170.48 2191.56 2490.45 2495.19 4347.54 4361.40 4403.08 4431.90 4511.88 4513.40 4540.02 4540.39 4652.85 4652.89 Zero-point correction= 0.142491 (Hartree/Particle) Thermal correction to Energy= 0.149847 Thermal correction to Enthalpy= 0.150791 Thermal correction to Gibbs Free Energy= 0.110881 Sum of electronic and zero-point Energies= -234.469212 Sum of electronic and thermal Energies= -234.461856 Sum of electronic and thermal Enthalpies= -234.460912 Sum of electronic and thermal Free Energies= -234.500822 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.030 25.466 83.998 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.253 19.505 18.045 Vibration 1 0.599 1.967 4.078 Vibration 2 0.600 1.963 3.888 Vibration 3 0.609 1.933 3.100 Vibration 4 0.647 1.811 1.961 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.984 Vibration 7 0.819 1.335 0.761 Q Log10(Q) Ln(Q) Total Bot 0.996170D-51 -51.001666 -117.435677 Total V=0 0.346294D+15 14.539444 33.478308 Vib (Bot) 0.209838D-63 -63.678116 -146.624280 Vib (Bot) 1 0.283524D+01 0.452590 1.042127 Vib (Bot) 2 0.256982D+01 0.409903 0.943837 Vib (Bot) 3 0.170287D+01 0.231180 0.532312 Vib (Bot) 4 0.900188D+00 -0.045667 -0.105152 Vib (Bot) 5 0.529275D+00 -0.276318 -0.636246 Vib (Bot) 6 0.453932D+00 -0.343010 -0.789809 Vib (Bot) 7 0.367903D+00 -0.434267 -0.999936 Vib (V=0) 0.729449D+02 1.862995 4.289705 Vib (V=0) 1 0.337899D+01 0.528787 1.217577 Vib (V=0) 2 0.311801D+01 0.493878 1.137196 Vib (V=0) 3 0.227475D+01 0.356934 0.821872 Vib (V=0) 4 0.152973D+01 0.184614 0.425089 Vib (V=0) 5 0.122810D+01 0.089234 0.205470 Vib (V=0) 6 0.117532D+01 0.070155 0.161538 Vib (V=0) 7 0.112077D+01 0.049516 0.114014 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162425D+06 5.210652 11.997970 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015032 0.000015331 -0.000035411 2 6 -0.000015032 -0.000015331 0.000035411 3 1 0.000008413 0.000003570 0.000002409 4 1 -0.000001364 -0.000003812 0.000008561 5 1 -0.000008413 -0.000003570 -0.000002409 6 1 0.000001364 0.000003812 -0.000008561 7 6 0.000020589 -0.000005595 -0.000027371 8 6 -0.000015256 0.000013972 -0.000005668 9 1 -0.000008082 0.000001800 0.000016221 10 1 0.000009760 -0.000006373 0.000009429 11 1 0.000002848 -0.000004990 0.000005279 12 6 -0.000020589 0.000005595 0.000027371 13 6 0.000015256 -0.000013972 0.000005668 14 1 0.000008082 -0.000001800 -0.000016221 15 1 -0.000009760 0.000006373 -0.000009429 16 1 -0.000002848 0.000004990 -0.000005279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035411 RMS 0.000013191 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 --- 0.00052 0.00067 0.00132 0.00351 0.01123 Eigenvalues --- 0.01252 0.01447 0.02851 0.02996 0.03445 Eigenvalues --- 0.04584 0.04837 0.06021 0.06190 0.06672 Eigenvalues --- 0.07622 0.08234 0.08785 0.08858 0.11707 Eigenvalues --- 0.13024 0.14214 0.15229 0.17126 0.17253 Eigenvalues --- 0.20252 0.21386 0.24103 0.30956 0.43226 Eigenvalues --- 0.50991 0.58330 0.58567 0.69746 0.74482 Eigenvalues --- 0.81595 0.82359 0.84113 0.95198 0.96773 Eigenvalues --- 1.48124 1.48144 Angle between quadratic step and forces= 60.96 degrees. ClnCor: largest displacement from symmetrization is 6.95D-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 0.000002 0.000009 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.05709 0.00002 0.00000 0.00004 0.00003 -1.05706 Y1 0.33677 0.00002 0.00000 -0.00003 -0.00003 0.33674 Z1 -0.95336 -0.00004 0.00000 -0.00008 -0.00007 -0.95343 X2 1.05709 -0.00002 0.00000 -0.00004 -0.00003 1.05706 Y2 -0.33677 -0.00002 0.00000 0.00003 0.00003 -0.33674 Z2 0.95336 0.00004 0.00000 0.00008 0.00007 0.95343 X3 -0.46032 0.00001 0.00000 0.00016 0.00014 -0.46018 Y3 -0.30583 0.00000 0.00000 -0.00009 -0.00010 -0.30592 Z3 -2.83744 0.00000 0.00000 0.00000 0.00001 -2.83743 X4 -1.26259 0.00000 0.00000 -0.00002 -0.00004 -1.26263 Y4 2.39838 0.00000 0.00000 -0.00005 -0.00005 2.39833 Z4 -1.06547 0.00001 0.00000 -0.00002 -0.00001 -1.06548 X5 0.46032 -0.00001 0.00000 -0.00016 -0.00014 0.46018 Y5 0.30583 0.00000 0.00000 0.00009 0.00010 0.30592 Z5 2.83744 0.00000 0.00000 0.00000 -0.00001 2.83743 X6 1.26259 0.00000 0.00000 0.00002 0.00004 1.26263 Y6 -2.39838 0.00000 0.00000 0.00005 0.00005 -2.39833 Z6 1.06547 -0.00001 0.00000 0.00002 0.00001 1.06548 X7 3.55484 0.00002 0.00000 -0.00004 -0.00004 3.55480 Y7 0.84199 -0.00001 0.00000 0.00007 0.00008 0.84207 Z7 0.28136 -0.00003 0.00000 -0.00010 -0.00014 0.28123 X8 5.66552 -0.00002 0.00000 -0.00009 -0.00009 5.66543 Y8 -0.42592 0.00001 0.00000 0.00003 0.00005 -0.42587 Z8 -0.25506 -0.00001 0.00000 -0.00014 -0.00019 -0.25525 X9 3.58398 -0.00001 0.00000 -0.00013 -0.00014 3.58384 Y9 2.90415 0.00000 0.00000 0.00009 0.00010 2.90425 Z9 0.21836 0.00002 0.00000 0.00027 0.00023 0.21859 X10 7.41418 0.00001 0.00000 0.00012 0.00011 7.41429 Y10 0.53542 -0.00001 0.00000 -0.00020 -0.00017 0.53525 Z10 -0.74113 0.00001 0.00000 0.00011 0.00004 -0.74109 X11 5.72816 0.00000 0.00000 -0.00018 -0.00017 5.72798 Y11 -2.48165 0.00000 0.00000 0.00001 0.00003 -2.48162 Z11 -0.22039 0.00001 0.00000 0.00003 -0.00002 -0.22041 X12 -3.55484 -0.00002 0.00000 0.00004 0.00004 -3.55480 Y12 -0.84199 0.00001 0.00000 -0.00007 -0.00008 -0.84207 Z12 -0.28136 0.00003 0.00000 0.00010 0.00014 -0.28123 X13 -5.66552 0.00002 0.00000 0.00009 0.00009 -5.66543 Y13 0.42592 -0.00001 0.00000 -0.00003 -0.00005 0.42587 Z13 0.25506 0.00001 0.00000 0.00014 0.00019 0.25525 X14 -3.58398 0.00001 0.00000 0.00013 0.00014 -3.58384 Y14 -2.90415 0.00000 0.00000 -0.00009 -0.00010 -2.90425 Z14 -0.21836 -0.00002 0.00000 -0.00027 -0.00023 -0.21859 X15 -7.41418 -0.00001 0.00000 -0.00012 -0.00011 -7.41429 Y15 -0.53542 0.00001 0.00000 0.00020 0.00017 -0.53525 Z15 0.74113 -0.00001 0.00000 -0.00011 -0.00004 0.74109 X16 -5.72816 0.00000 0.00000 0.00018 0.00017 -5.72798 Y16 2.48165 0.00000 0.00000 -0.00001 -0.00003 2.48162 Z16 0.22039 -0.00001 0.00000 -0.00003 0.00002 0.22041 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000234 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.498673D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP82|Freq|RB3LYP|6-31G(d)|C6H10|SB4510|26- Nov-2013|0||# freq b3lyp/6-31g(d) geom=connectivity||Antiperiplanar co nformer 2 frequency||0,1|C,-0.559386,0.178212,-0.504497|C,0.559386,-0. 178212,0.504497|H,-0.243592,-0.161838,-1.501506|H,-0.668132,1.269168,- 0.563824|H,0.243592,0.161838,1.501506|H,0.668132,-1.269168,0.563824|C, 1.881141,0.44556,0.14889|C,2.998066,-0.225387,-0.13497|H,1.89656,1.536 809,0.11555|H,3.923417,0.283332,-0.392191|H,3.03121,-1.313235,-0.11662 4|C,-1.881141,-0.44556,-0.14889|C,-2.998066,0.225387,0.13497|H,-1.8965 6,-1.536809,-0.11555|H,-3.923417,-0.283332,0.392191|H,-3.03121,1.31323 5,0.116624||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117027|RMSD=2 .190e-009|RMSF=1.319e-005|ZeroPoint=0.1424909|Thermal=0.1498469|Dipole =0.,0.,0.|DipoleDeriv=0.0174756,-0.0075877,0.0149867,-0.0659007,0.1220 315,0.018121,0.0737477,0.023934,0.1715923,0.0174756,-0.0075877,0.01498 67,-0.0659007,0.1220315,0.0181209,0.0737477,0.023934,0.1715923,-0.0419 509,0.0187512,0.0647045,-0.0203531,0.0367241,-0.0546618,0.0435869,-0.0 390836,-0.1260484,-0.0008261,0.0195888,-0.0150883,-0.0039579,-0.153535 ,0.0378401,-0.0119717,0.001094,0.0308072,-0.0419509,0.0187512,0.064704 5,-0.0203531,0.0367241,-0.0546618,0.0435869,-0.0390836,-0.1260484,-0.0 008261,0.0195888,-0.0150883,-0.0039578,-0.153535,0.0378401,-0.0119717, 0.001094,0.0308072,0.2089693,-0.0208424,-0.0979589,0.1472055,0.1397818 ,-0.0022064,-0.1994972,-0.004313,-0.138957,-0.1427776,0.0568667,-0.068 8351,0.0193113,0.1028073,-0.0334394,-0.0471089,-0.0224175,-0.2806244,0 .0040868,0.0122764,0.0238241,-0.0237194,-0.1413446,0.0075169,0.0440863 ,0.0126007,0.0964244,-0.0926338,-0.0461171,0.0547453,-0.0671027,0.0076 149,0.0228393,0.0791203,0.0142145,0.1265586,0.0476568,-0.0329359,0.023 6216,0.0145169,-0.1140799,0.0039903,0.0180366,0.0139709,0.1202473,0.20 89693,-0.0208424,-0.0979589,0.1472055,0.1397818,-0.0022064,-0.1994972, -0.004313,-0.138957,-0.1427776,0.0568667,-0.0688351,0.0193113,0.102807 3,-0.0334394,-0.0471089,-0.0224175,-0.2806244,0.0040867,0.0122764,0.02 38241,-0.0237193,-0.1413446,0.0075169,0.0440863,0.0126007,0.0964244,-0 .0926338,-0.0461171,0.0547453,-0.0671027,0.0076149,0.0228393,0.0791203 ,0.0142145,0.1265586,0.0476568,-0.0329359,0.0236216,0.0145169,-0.11407 99,0.0039903,0.0180366,0.0139709,0.1202473|Polar=93.1195406,-8.5808992 ,58.9526352,-9.5162675,1.1478782,37.8103053|PG=CI [X(C6H10)]|NImag=0|| 0.46060236,-0.00841533,0.58801840,-0.05042580,0.02375322,0.50876690,-0 .10862016,0.01415345,-0.04262545,0.46060236,0.01415345,-0.08889709,0.0 1609549,-0.00841533,0.58801840,-0.04262545,0.01609549,-0.11511314,-0.0 5042580,0.02375322,0.50876690,-0.06523972,0.02309808,0.06950452,0.0045 7367,-0.00781355,-0.02415225,0.07799153,0.02085335,-0.07899714,-0.0718 1944,-0.00085748,0.00255744,0.00843040,-0.02479818,0.07878767,0.066342 61,-0.07317243,-0.25143595,0.00321034,-0.00746702,-0.02299991,-0.07124 932,0.07905974,0.27675921,-0.05192039,0.02733397,0.00011472,-0.0038826 8,0.02437223,-0.00082855,-0.00124304,0.00937247,-0.00077809,0.05989478 ,0.02500246,-0.30120785,0.00974022,0.00157277,-0.00721892,0.00081406,0 .00092485,-0.01004909,0.00002178,-0.02735922,0.32864074,0.00064312,0.0 0908086,-0.05158716,-0.00355087,0.02323310,-0.00175938,0.00258522,-0.0 2996648,0.00240773,0.00207413,-0.01266233,0.05169727,0.00457367,-0.007 81355,-0.02415225,-0.06523972,0.02309808,0.06950452,-0.00365381,0.0011 7771,-0.00379364,0.00091119,-0.00011641,0.00102116,0.07799153,-0.00085 748,0.00255744,0.00843040,0.02085335,-0.07899714,-0.07181944,0.0011777 1,0.00081402,0.00148374,-0.00075033,0.00064732,0.00014122,-0.02479818, 0.07878767,0.00321034,-0.00746702,-0.02299991,0.06634261,-0.07317243,- 0.25143595,-0.00379364,0.00148374,-0.00208533,0.00043684,0.00031516,0. 00086256,-0.07124932,0.07905974,0.27675921,-0.00388268,0.02437223,-0.0 0082855,-0.05192039,0.02733397,0.00011472,0.00091119,-0.00075033,0.000 43684,-0.00335210,0.00066908,-0.00368365,-0.00124304,0.00937247,-0.000 77809,0.05989478,0.00157277,-0.00721892,0.00081406,0.02500246,-0.30120 785,0.00974022,-0.00011641,0.00064732,0.00031516,0.00066908,0.00106676 ,0.00116705,0.00092485,-0.01004909,0.00002178,-0.02735922,0.32864074,- 0.00355087,0.02323310,-0.00175938,0.00064312,0.00908086,-0.05158716,0. 00102116,0.00014122,0.00086256,-0.00368365,0.00116705,-0.00243118,0.00 258522,-0.02996648,0.00240773,0.00207413,-0.01266233,0.05169727,-0.032 58780,-0.00761571,0.00059117,-0.17756069,-0.05305132,0.03267573,0.0021 8103,-0.00027157,0.00204902,0.00152936,-0.00084135,0.00111142,-0.01313 490,-0.00357265,0.00425883,0.00184181,0.00065670,-0.00058099,0.7207235 8,0.00628489,0.00599615,-0.00491815,-0.04837166,-0.11894825,0.01431248 ,-0.00055354,-0.00004376,0.00021237,0.00159175,0.00018594,0.00015563,0 .01122807,0.00591782,-0.00247802,-0.03178873,-0.01585194,0.00865783,-0 .14169602,0.68401213,-0.01734972,-0.01153186,0.00782547,0.03126448,0.0 1503311,-0.08309869,-0.00079945,-0.00032881,0.00063536,0.00027677,-0.0 0001025,0.00042034,0.02786983,0.01394350,-0.00493360,0.00109907,0.0002 2812,-0.00065167,-0.14475925,0.02400437,0.18959022,0.00018405,-0.00184 676,0.00343165,-0.02967480,0.01296018,0.00910712,-0.00001300,-0.000158 79,-0.00064251,-0.00026214,0.00028670,-0.00015601,-0.00201915,-0.00123 411,0.00006426,0.00148528,0.00169193,-0.00071136,-0.42673469,0.1956874 1,0.09575837,0.76985974,-0.00294209,-0.00144846,0.00088149,-0.00943466 ,0.01195859,0.00220613,0.00041561,0.00001201,0.00016476,-0.00025235,0. 00039602,-0.00007995,-0.00340731,-0.00053910,0.00162911,-0.00117889,0. 00141464,0.00034108,0.19352622,-0.23323418,-0.04737220,-0.09429133,0.6 9598775,-0.00084622,0.00093394,-0.00167938,0.01054348,-0.00359508,0.00 383410,0.00046253,0.00004215,0.00074283,0.00011597,-0.00013208,0.00002 159,0.00063171,0.00015356,-0.00011374,-0.00055466,-0.00054809,-0.00036 311,0.09611934,-0.04793664,-0.07160453,-0.17475694,0.01117162,0.149967 52,0.00198920,-0.00075341,0.00064448,0.00103483,-0.02788766,0.00041418 ,-0.00006860,0.00002147,-0.00013650,-0.00049096,0.00069254,-0.00026303 ,0.00085296,0.00076007,0.00026201,-0.00476398,-0.00225979,0.00151299,- 0.05670356,-0.00757532,0.00437642,0.00276308,0.02987338,0.00004469,0.0 5783099,0.00064343,0.00003329,0.00031174,0.00148901,-0.01186244,0.0001 8914,-0.00006178,-0.00005903,-0.00006052,-0.00072380,0.00044224,-0.000 38038,-0.00032922,0.00044569,0.00036211,-0.00233607,0.00014806,0.00084 874,-0.00387810,-0.32339988,0.00799126,-0.00160405,-0.01504953,0.00090 012,0.00410710,0.34736849,0.00048323,-0.00013150,0.00023875,0.00021211 ,0.00835732,0.00200138,-0.00006446,-0.00009439,-0.00011421,-0.00000601 ,-0.00007661,0.00017116,-0.00094509,-0.00037401,0.00041360,0.00189120, 0.00084992,0.00125458,0.00419669,0.00915865,-0.04214868,0.00097028,-0. 00768816,0.00557214,-0.00863170,-0.00936528,0.02868366,0.00013565,-0.0 0012142,0.00039065,0.00003180,0.00382877,0.00373381,-0.00000253,-0.000 01144,-0.00012021,-0.00006729,0.00004183,-0.00002172,-0.00150048,-0.00 034233,0.00023777,0.00035653,0.00006372,-0.00017963,-0.01955789,-0.015 39827,0.00614079,-0.25760666,-0.11349894,0.06215046,0.00053376,0.00018 582,-0.00222860,0.27423223,0.00030378,0.00049151,-0.00019912,0.0015384 2,-0.00168814,0.00002479,0.00000529,-0.00003440,0.00005268,-0.00006145 ,-0.00000482,-0.00004288,0.00019423,0.00034750,-0.00018499,0.00023966, 0.00049873,-0.00011336,0.01695026,0.01105171,-0.00461290,-0.11759172,- 0.12501274,0.03328207,-0.00018861,0.00138131,-0.00015314,0.12309701,0. 12297912,0.00224068,0.00104190,-0.00119217,0.00312999,-0.00051279,0.01 330073,-0.00002194,0.00007404,-0.00018755,0.00001498,-0.00009761,0.000 00797,-0.00224987,-0.00064659,0.00019601,-0.00015152,-0.00002479,-0.00 013693,0.00584696,0.00370002,0.00106293,0.06208291,0.03225665,-0.05062 206,-0.00221885,-0.00024817,-0.00714840,-0.06940751,-0.03494959,0.0425 4619,-0.00034818,-0.00009531,0.00008726,0.00128287,0.00185379,-0.00266 324,-0.00002472,-0.00000563,-0.00001808,0.00008749,-0.00014099,0.00006 077,0.00038959,-0.00018257,-0.00012334,-0.00012383,-0.00088483,0.00013 845,0.00314798,0.02828753,-0.00009618,-0.05755153,0.00205540,0.0060565 2,-0.00299652,0.00257825,0.00404618,0.00352808,-0.02462595,0.00015839, 0.05271836,0.00006722,0.00026014,-0.00008268,-0.00188755,0.00095279,0. 00026024,0.00003182,-0.00003964,0.00004922,-0.00018726,0.00004396,-0.0 0008200,0.00000433,0.00023270,0.00001229,0.00105894,0.00084822,-0.0002 9812,-0.00071588,-0.01507290,0.00080457,0.00555364,-0.33507706,0.00587 597,0.00274067,0.00004864,-0.00040483,0.00208414,-0.00992847,-0.000232 12,-0.00882068,0.35772620,-0.00086608,-0.00020732,0.00061897,-0.002405 90,-0.00091093,-0.00772053,-0.00007179,-0.00003025,0.00002512,-0.00010 149,0.00014413,-0.00009131,0.00127284,-0.00006836,-0.00017214,0.000080 29,0.00027132,0.00017755,0.00072133,-0.00688517,0.00518667,0.00577358, 0.00703723,-0.03634640,0.00398100,-0.00038862,0.01114053,-0.00052323,0 .00676862,0.00173074,-0.00761098,-0.00595280,0.02566106,-0.17756069,-0 .05305132,0.03267573,-0.03258780,-0.00761571,0.00059117,-0.01313490,-0 .00357265,0.00425883,0.00184181,0.00065670,-0.00058099,0.00218103,-0.0 0027157,0.00204902,0.00152936,-0.00084135,0.00111142,-0.00284449,0.001 14385,-0.00247998,-0.00008679,-0.00056538,0.00006590,-0.00009937,-0.00 018824,0.00006728,-0.00004028,0.00008344,0.00030769,-0.00007329,0.0000 3573,-0.00019113,0.72072358,-0.04837166,-0.11894825,0.01431248,0.00628 489,0.00599615,-0.00491815,0.01122807,0.00591782,-0.00247802,-0.031788 73,-0.01585194,0.00865783,-0.00055354,-0.00004376,0.00021237,0.0015917 5,0.00018594,0.00015563,0.00114385,-0.00177070,0.00258879,0.00083918,0 .00086908,-0.00022289,0.00015422,0.00044766,-0.00008995,0.00013168,-0. 00013272,-0.00053587,0.00003497,-0.00002615,0.00027655,-0.14169602,0.6 8401213,0.03126448,0.01503311,-0.08309869,-0.01734972,-0.01153186,0.00 782547,0.02786983,0.01394350,-0.00493360,0.00109907,0.00022812,-0.0006 5167,-0.00079945,-0.00032881,0.00063536,0.00027677,-0.00001025,0.00042 034,-0.00247998,0.00258879,-0.00322217,-0.00110978,-0.00075217,0.00062 525,0.00005488,-0.00021368,-0.00001828,-0.00019383,0.00016041,0.000623 83,-0.00005242,0.00006776,-0.00029246,-0.14475925,0.02400437,0.1895902 2,-0.02967480,0.01296018,0.00910712,0.00018405,-0.00184676,0.00343165, -0.00201915,-0.00123411,0.00006426,0.00148528,0.00169193,-0.00071136,- 0.00001300,-0.00015879,-0.00064251,-0.00026214,0.00028670,-0.00015601, -0.00008679,0.00083918,-0.00110978,-0.00030090,-0.00028334,0.00002149, 0.00000766,-0.00006781,0.00003451,-0.00004224,0.00004539,0.00020903,-0 .00000791,0.00001347,-0.00007659,-0.42673469,0.19568741,0.09575837,0.7 6985974,-0.00943466,0.01195859,0.00220613,-0.00294209,-0.00144846,0.00 088149,-0.00340731,-0.00053910,0.00162911,-0.00117889,0.00141464,0.000 34108,0.00041561,0.00001201,0.00016476,-0.00025235,0.00039602,-0.00007 995,-0.00056538,0.00086908,-0.00075217,-0.00028334,-0.00027138,0.00007 284,0.00006724,-0.00005587,0.00002613,-0.00006393,0.00004220,0.0001646 0,-0.00001964,0.00000806,-0.00005917,0.19352622,-0.23323418,-0.0473722 0,-0.09429133,0.69598775,0.01054348,-0.00359508,0.00383410,-0.00084622 ,0.00093394,-0.00167938,0.00063171,0.00015356,-0.00011374,-0.00055466, -0.00054809,-0.00036311,0.00046253,0.00004215,0.00074283,0.00011597,-0 .00013208,0.00002159,0.00006590,-0.00022289,0.00062525,0.00002149,0.00 007284,0.00007645,-0.00001969,0.00000841,-0.00002161,-0.00004077,-0.00 000881,-0.00012125,0.00000620,0.00000293,0.00003221,0.09611934,-0.0479 3664,-0.07160453,-0.17475694,0.01117162,0.14996752,0.00103483,-0.02788 766,0.00041418,0.00198920,-0.00075341,0.00064448,0.00085296,0.00076007 ,0.00026201,-0.00476398,-0.00225979,0.00151299,-0.00006860,0.00002147, -0.00013650,-0.00049096,0.00069254,-0.00026303,-0.00009937,0.00015422, 0.00005488,0.00000766,0.00006724,-0.00001969,0.00013329,0.00022074,-0. 00005582,0.00001403,0.00000499,0.00000853,-0.00003680,0.00002235,0.000 02639,-0.05670356,-0.00757532,0.00437642,0.00276308,0.02987338,0.00004 469,0.05783099,0.00148901,-0.01186244,0.00018914,0.00064343,0.00003329 ,0.00031174,-0.00032922,0.00044569,0.00036211,-0.00233607,0.00014806,0 .00084874,-0.00006178,-0.00005903,-0.00006052,-0.00072380,0.00044224,- 0.00038038,-0.00018824,0.00044766,-0.00021368,-0.00006781,-0.00005587, 0.00000841,0.00022074,0.00007511,0.00000121,-0.00000635,0.00001798,0.0 0005327,-0.00002891,0.00001825,-0.00000935,-0.00387810,-0.32339988,0.0 0799126,-0.00160405,-0.01504953,0.00090012,0.00410710,0.34736849,0.000 21211,0.00835732,0.00200138,0.00048323,-0.00013150,0.00023875,-0.00094 509,-0.00037401,0.00041360,0.00189120,0.00084992,0.00125458,-0.0000644 6,-0.00009439,-0.00011421,-0.00000601,-0.00007661,0.00017116,0.0000672 8,-0.00008995,-0.00001828,0.00003451,0.00002613,-0.00002161,-0.0000558 2,0.00000121,-0.00002782,0.00002509,-0.00000499,-0.00000292,0.00000510 ,-0.00001039,0.00000613,0.00419669,0.00915865,-0.04214868,0.00097028,- 0.00768816,0.00557214,-0.00863170,-0.00936528,0.02868366,0.00003180,0. 00382877,0.00373381,0.00013565,-0.00012142,0.00039065,-0.00150048,-0.0 0034233,0.00023777,0.00035653,0.00006372,-0.00017963,-0.00000253,-0.00 001144,-0.00012021,-0.00006729,0.00004183,-0.00002172,-0.00004028,0.00 013168,-0.00019383,-0.00004224,-0.00006393,-0.00004077,0.00001403,-0.0 0000635,0.00002509,-0.00001755,0.00000367,0.00003896,0.00000285,0.0000 0605,-0.00000204,-0.01955789,-0.01539827,0.00614079,-0.25760666,-0.113 49894,0.06215046,0.00053376,0.00018582,-0.00222860,0.27423223,0.001538 42,-0.00168814,0.00002479,0.00030378,0.00049151,-0.00019912,0.00019423 ,0.00034750,-0.00018499,0.00023966,0.00049873,-0.00011336,0.00000529,- 0.00003440,0.00005268,-0.00006145,-0.00000482,-0.00004288,0.00008344,- 0.00013272,0.00016041,0.00004539,0.00004220,-0.00000881,0.00000499,0.0 0001798,-0.00000499,0.00000367,-0.00000917,-0.00003076,0.00000157,0.00 000038,0.00001197,0.01695026,0.01105171,-0.00461290,-0.11759172,-0.125 01274,0.03328207,-0.00018861,0.00138131,-0.00015314,0.12309701,0.12297 912,0.00312999,-0.00051279,0.01330073,0.00224068,0.00104190,-0.0011921 7,-0.00224987,-0.00064659,0.00019601,-0.00015152,-0.00002479,-0.000136 93,-0.00002194,0.00007404,-0.00018755,0.00001498,-0.00009761,0.0000079 7,0.00030769,-0.00053587,0.00062383,0.00020903,0.00016460,-0.00012125, 0.00000853,0.00005327,-0.00000292,0.00003896,-0.00003076,-0.00012299,0 .00001158,-0.00001219,0.00006588,0.00584696,0.00370002,0.00106293,0.06 208291,0.03225665,-0.05062206,-0.00221885,-0.00024817,-0.00714840,-0.0 6940751,-0.03494959,0.04254619,0.00128287,0.00185379,-0.00266324,-0.00 034818,-0.00009531,0.00008726,0.00038959,-0.00018257,-0.00012334,-0.00 012383,-0.00088483,0.00013845,-0.00002472,-0.00000563,-0.00001808,0.00 008749,-0.00014099,0.00006077,-0.00007329,0.00003497,-0.00005242,-0.00 000791,-0.00001964,0.00000620,-0.00003680,-0.00002891,0.00000510,0.000 00285,0.00000157,0.00001158,0.00000557,-0.00000700,-0.00000620,0.00314 798,0.02828753,-0.00009618,-0.05755153,0.00205540,0.00605652,-0.002996 52,0.00257825,0.00404618,0.00352808,-0.02462595,0.00015839,0.05271836, -0.00188755,0.00095279,0.00026024,0.00006722,0.00026014,-0.00008268,0. 00000433,0.00023270,0.00001229,0.00105894,0.00084822,-0.00029812,0.000 03182,-0.00003964,0.00004922,-0.00018726,0.00004396,-0.00008200,0.0000 3573,-0.00002615,0.00006776,0.00001347,0.00000806,0.00000293,0.0000223 5,0.00001825,-0.00001039,0.00000605,0.00000038,-0.00001219,-0.00000700 ,0.00000487,0.00000215,-0.00071588,-0.01507290,0.00080457,0.00555364,- 0.33507706,0.00587597,0.00274067,0.00004864,-0.00040483,0.00208414,-0. 00992847,-0.00023212,-0.00882068,0.35772620,-0.00240590,-0.00091093,-0 .00772053,-0.00086608,-0.00020732,0.00061897,0.00127284,-0.00006836,-0 .00017214,0.00008029,0.00027132,0.00017755,-0.00007179,-0.00003025,0.0 0002512,-0.00010149,0.00014413,-0.00009131,-0.00019113,0.00027655,-0.0 0029246,-0.00007659,-0.00005917,0.00003221,0.00002639,-0.00000935,0.00 000613,-0.00000204,0.00001197,0.00006588,-0.00000620,0.00000215,-0.000 02202,0.00072133,-0.00688517,0.00518667,0.00577358,0.00703723,-0.03634 640,0.00398100,-0.00038862,0.01114053,-0.00052323,0.00676862,0.0017307 4,-0.00761098,-0.00595280,0.02566106||-0.00001503,-0.00001533,0.000035 41,0.00001503,0.00001533,-0.00003541,-0.00000841,-0.00000357,-0.000002 41,0.00000136,0.00000381,-0.00000856,0.00000841,0.00000357,0.00000241, -0.00000136,-0.00000381,0.00000856,-0.00002059,0.00000559,0.00002737,0 .00001526,-0.00001397,0.00000567,0.00000808,-0.00000180,-0.00001622,-0 .00000976,0.00000637,-0.00000943,-0.00000285,0.00000499,-0.00000528,0. 00002059,-0.00000559,-0.00002737,-0.00001526,0.00001397,-0.00000567,-0 .00000808,0.00000180,0.00001622,0.00000976,-0.00000637,0.00000943,0.00 000285,-0.00000499,0.00000528|||@ THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 2 minutes 26.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 14:06:12 2013.