Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/lx1311/Desktop/Phy Com Lab/Gau-752.inp" -scrdir="/Users/lx1311/Desktop/Phy Com Lab/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 776. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 26-Nov-2013 ****************************************** %chk=Anti1 6-31gfreq.chk ----------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity int=ultrafine ----------------------------------------------------- 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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- anti 1 opt 6-31g(d) ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.01376 2.87589 0.59776 C 0.11907 1.93455 -0.33732 C -0.51967 0.57342 -0.29551 C 0.51967 -0.57342 -0.29551 C -0.11907 -1.93455 -0.33732 C 0.01376 -2.87589 0.59776 H 0.47894 3.84104 0.51442 H -0.62611 2.71782 1.48359 H 0.74641 2.13737 -1.20781 H -1.15946 0.48496 0.59108 H -1.1758 0.44888 -1.17085 H 1.15946 -0.48496 0.59108 H 1.1758 -0.44888 -1.17085 H -0.74641 -2.13737 -1.20781 H 0.62611 -2.71782 1.48359 H -0.47894 -3.84104 0.51442 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 -0.013757 2.875892 0.597761 2 6 0 0.119072 1.934546 -0.337321 3 6 0 -0.519672 0.573423 -0.295511 4 6 0 0.519672 -0.573423 -0.295511 5 6 0 -0.119072 -1.934546 -0.337321 6 6 0 0.013757 -2.875892 0.597761 7 1 0 0.478936 3.841041 0.514416 8 1 0 -0.626107 2.717816 1.483586 9 1 0 0.746407 2.137370 -1.207807 10 1 0 -1.159464 0.484958 0.591081 11 1 0 -1.175799 0.448882 -1.170850 12 1 0 1.159464 -0.484958 0.591081 13 1 0 1.175799 -0.448882 -1.170850 14 1 0 -0.746407 -2.137370 -1.207807 15 1 0 0.626107 -2.717816 1.483586 16 1 0 -0.478936 -3.841041 0.514416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333474 0.000000 3 C 2.520961 1.504127 0.000000 4 C 3.602813 2.540106 1.547738 0.000000 5 C 4.901610 3.876414 2.540106 1.504127 0.000000 6 C 5.751850 4.901610 3.602813 2.520961 1.333474 7 H 1.086832 2.118887 3.511484 4.488333 5.868601 8 H 1.088415 2.117665 2.788357 3.912831 5.021679 9 H 2.093643 1.091986 2.209337 2.869163 4.252917 10 H 2.651275 2.144270 1.096907 2.173870 2.792551 11 H 3.220047 2.139780 1.101014 2.164705 2.737183 12 H 3.559748 2.792551 2.173870 1.096907 2.144270 13 H 3.949323 2.737183 2.164705 1.101014 2.139780 14 H 5.378629 4.252917 2.869163 2.209337 1.091986 15 H 5.699446 5.021679 3.912831 2.788357 2.117665 16 H 6.733537 5.868601 4.488333 3.511484 2.118887 6 7 8 9 10 6 C 0.000000 7 H 6.733537 0.000000 8 H 5.699446 1.849877 0.000000 9 H 5.378629 2.437230 3.076412 0.000000 10 H 3.559748 3.735442 2.463065 3.098195 0.000000 11 H 3.949323 4.133402 3.535004 2.558756 1.762376 12 H 2.651275 4.379870 3.773935 3.206745 2.513596 13 H 3.220047 4.661457 4.507867 2.621915 3.070816 14 H 2.093643 6.341050 5.552558 4.527902 3.206745 15 H 1.088415 6.631708 5.578004 5.552558 3.773935 16 H 1.086832 7.741569 6.631708 6.341050 4.379870 11 12 13 14 15 11 H 0.000000 12 H 3.070816 0.000000 13 H 2.517139 1.762376 0.000000 14 H 2.621915 3.098195 2.558756 0.000000 15 H 4.507867 2.463065 3.535004 3.076412 0.000000 16 H 4.661457 3.735442 4.133402 2.437230 1.849877 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440032 2.842062 0.597761 2 6 0 0.422720 1.891548 -0.337321 3 6 0 -0.422720 0.648214 -0.295511 4 6 0 0.422720 -0.648214 -0.295511 5 6 0 -0.422720 -1.891548 -0.337321 6 6 0 -0.440032 -2.842062 0.597761 7 1 0 1.078792 3.717416 0.514416 8 1 0 -0.189586 2.782551 1.483586 9 1 0 1.074193 1.992883 -1.207807 10 1 0 -1.068457 0.661770 0.591081 11 1 0 -1.090278 0.628723 -1.170850 12 1 0 1.068457 -0.661770 0.591081 13 1 0 1.090278 -0.628723 -1.170850 14 1 0 -1.074193 -1.992883 -1.207807 15 1 0 0.189586 -2.782551 1.483586 16 1 0 -1.078792 -3.717416 0.514416 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8037361 1.3822440 1.3451418 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6573997811 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -234.611791576 A.U. after 12 cycles NFock= 12 Conv=0.92D-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=27979662. 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= 6.18D+01 5.07D+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= 1.06D+01 1.07D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 5.17D-01 9.86D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 5.54D-03 1.08D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 2.74D-05 7.11D-04. 18 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 5.32D-08 2.70D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 6.85D-11 9.34D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.01D-13 4.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 159 with 27 vectors. Isotropic polarizability for W= 0.000000 63.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18741 -10.18724 -10.18690 -10.18688 -10.17588 Alpha occ. eigenvalues -- -10.17588 -0.80861 -0.76778 -0.70919 -0.63014 Alpha occ. eigenvalues -- -0.55410 -0.54937 -0.47638 -0.45425 -0.42852 Alpha occ. eigenvalues -- -0.42754 -0.38947 -0.36530 -0.35971 -0.33983 Alpha occ. eigenvalues -- -0.32886 -0.25965 -0.24550 Alpha virt. eigenvalues -- 0.01933 0.02839 0.10689 0.12475 0.12892 Alpha virt. eigenvalues -- 0.12983 0.15196 0.17363 0.18034 0.18179 Alpha virt. eigenvalues -- 0.19960 0.20476 0.24530 0.29823 0.30926 Alpha virt. eigenvalues -- 0.37478 0.37840 0.50006 0.50152 0.52785 Alpha virt. eigenvalues -- 0.53750 0.54771 0.58103 0.60541 0.61218 Alpha virt. eigenvalues -- 0.65027 0.67131 0.67552 0.68904 0.70419 Alpha virt. eigenvalues -- 0.71492 0.74653 0.82794 0.84891 0.85624 Alpha virt. eigenvalues -- 0.86673 0.88862 0.90234 0.90981 0.93431 Alpha virt. eigenvalues -- 0.94673 0.94798 0.96725 0.98182 1.12229 Alpha virt. eigenvalues -- 1.13536 1.21584 1.23943 1.27474 1.35272 Alpha virt. eigenvalues -- 1.44360 1.48253 1.52645 1.52881 1.62172 Alpha virt. eigenvalues -- 1.68752 1.70496 1.80197 1.85685 1.86617 Alpha virt. eigenvalues -- 1.92442 1.92980 1.98325 1.99649 2.05649 Alpha virt. eigenvalues -- 2.05680 2.14767 2.18880 2.24133 2.25382 Alpha virt. eigenvalues -- 2.34358 2.35157 2.43026 2.45002 2.53009 Alpha virt. eigenvalues -- 2.60305 2.61656 2.74829 2.81636 2.86258 Alpha virt. eigenvalues -- 2.93104 4.10223 4.13136 4.18585 4.32559 Alpha virt. eigenvalues -- 4.39039 4.51438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004159 0.687065 -0.032830 -0.001322 -0.000014 0.000002 2 C 0.687065 4.772193 0.385974 -0.040641 0.004139 -0.000014 3 C -0.032830 0.385974 5.057337 0.350894 -0.040641 -0.001322 4 C -0.001322 -0.040641 0.350894 5.057337 0.385974 -0.032830 5 C -0.000014 0.004139 -0.040641 0.385974 4.772193 0.687065 6 C 0.000002 -0.000014 -0.001322 -0.032830 0.687065 5.004159 7 H 0.365701 -0.024987 0.004939 -0.000103 0.000002 0.000000 8 H 0.368820 -0.035138 -0.012196 0.000173 -0.000008 -0.000001 9 H -0.047009 0.366157 -0.057110 -0.002088 -0.000020 -0.000001 10 H -0.006357 -0.037114 0.366383 -0.036615 0.000821 0.001436 11 H 0.000646 -0.033929 0.365670 -0.046362 -0.002587 0.000133 12 H 0.001436 0.000821 -0.036615 0.366383 -0.037114 -0.006357 13 H 0.000133 -0.002587 -0.046362 0.365670 -0.033929 0.000646 14 H -0.000001 -0.000020 -0.002088 -0.057110 0.366157 -0.047009 15 H -0.000001 -0.000008 0.000173 -0.012196 -0.035138 0.368820 16 H 0.000000 0.000002 -0.000103 0.004939 -0.024987 0.365701 7 8 9 10 11 12 1 C 0.365701 0.368820 -0.047009 -0.006357 0.000646 0.001436 2 C -0.024987 -0.035138 0.366157 -0.037114 -0.033929 0.000821 3 C 0.004939 -0.012196 -0.057110 0.366383 0.365670 -0.036615 4 C -0.000103 0.000173 -0.002088 -0.036615 -0.046362 0.366383 5 C 0.000002 -0.000008 -0.000020 0.000821 -0.002587 -0.037114 6 C 0.000000 -0.000001 -0.000001 0.001436 0.000133 -0.006357 7 H 0.568592 -0.043700 -0.008273 0.000060 -0.000214 -0.000044 8 H -0.043700 0.573551 0.006128 0.006864 0.000166 0.000069 9 H -0.008273 0.006128 0.611338 0.005275 -0.001787 -0.000162 10 H 0.000060 0.006864 0.005275 0.587663 -0.035358 -0.004920 11 H -0.000214 0.000166 -0.001787 -0.035358 0.605623 0.005781 12 H -0.000044 0.000069 -0.000162 -0.004920 0.005781 0.587663 13 H 0.000006 0.000020 0.004504 0.005781 -0.004216 -0.035358 14 H 0.000000 0.000000 0.000004 -0.000162 0.004504 0.005275 15 H 0.000000 0.000000 0.000000 0.000069 0.000020 0.006864 16 H 0.000000 0.000000 0.000000 -0.000044 0.000006 0.000060 13 14 15 16 1 C 0.000133 -0.000001 -0.000001 0.000000 2 C -0.002587 -0.000020 -0.000008 0.000002 3 C -0.046362 -0.002088 0.000173 -0.000103 4 C 0.365670 -0.057110 -0.012196 0.004939 5 C -0.033929 0.366157 -0.035138 -0.024987 6 C 0.000646 -0.047009 0.368820 0.365701 7 H 0.000006 0.000000 0.000000 0.000000 8 H 0.000020 0.000000 0.000000 0.000000 9 H 0.004504 0.000004 0.000000 0.000000 10 H 0.005781 -0.000162 0.000069 -0.000044 11 H -0.004216 0.004504 0.000020 0.000006 12 H -0.035358 0.005275 0.006864 0.000060 13 H 0.605623 -0.001787 0.000166 -0.000214 14 H -0.001787 0.611338 0.006128 -0.008273 15 H 0.000166 0.006128 0.573551 -0.043700 16 H -0.000214 -0.008273 -0.043700 0.568592 Mulliken charges: 1 1 C -0.340428 2 C -0.041910 3 C -0.302103 4 C -0.302103 5 C -0.041910 6 C -0.340428 7 H 0.138021 8 H 0.135253 9 H 0.123043 10 H 0.146219 11 H 0.141904 12 H 0.146219 13 H 0.141904 14 H 0.123043 15 H 0.135253 16 H 0.138021 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067153 2 C 0.081134 3 C -0.013980 4 C -0.013980 5 C 0.081134 6 C -0.067153 APT charges: 1 1 C -0.108919 2 C 0.074375 3 C 0.102339 4 C 0.102339 5 C 0.074375 6 C -0.108919 7 H 0.016225 8 H 0.017792 9 H -0.015398 10 H -0.037946 11 H -0.048469 12 H -0.037946 13 H -0.048469 14 H -0.015398 15 H 0.017792 16 H 0.016225 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.074902 2 C 0.058978 3 C 0.015924 4 C 0.015924 5 C 0.058978 6 C -0.074902 Electronic spatial extent (au): = 912.2531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2603 Tot= 0.2603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7575 YY= -39.0057 ZZ= -36.7821 XY= 1.4498 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5757 YY= -0.8240 ZZ= 1.3997 XY= 1.4498 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5194 XYY= 0.0000 XXY= 0.0000 XXZ= -1.9966 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.0004 XYZ= -3.7036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -119.3511 YYYY= -1005.4595 ZZZZ= -121.0394 XXXY= -74.2411 XXXZ= 0.0000 YYYX= -34.2672 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -185.5184 XXZZ= -38.6235 YYZZ= -186.0275 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -26.8363 N-N= 2.116573997811D+02 E-N=-9.652859332944D+02 KE= 2.322229487198D+02 Symmetry A KE= 1.174776332380D+02 Symmetry B KE= 1.147453154818D+02 Exact polarizability: 45.818 11.562 84.119 0.000 0.000 59.403 Approx polarizability: 63.043 12.214 102.973 0.000 0.000 93.462 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 --- -5.7548 -3.0288 0.0007 0.0009 0.0012 3.3659 Low frequencies --- 74.1035 98.1166 113.7861 Diagonal vibrational polarizability: 2.4619332 2.1854169 1.7173461 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 B Frequencies -- 74.1035 98.1154 113.7853 Red. masses -- 2.9545 1.9566 2.5073 Frc consts -- 0.0096 0.0111 0.0191 IR Inten -- 0.0234 0.0217 0.1395 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.17 0.17 0.10 -0.04 -0.02 -0.11 0.09 -0.04 2 6 -0.04 0.01 -0.01 -0.13 0.02 -0.07 0.03 -0.03 0.08 3 6 -0.02 -0.01 -0.16 -0.05 -0.03 0.09 0.09 -0.07 0.16 4 6 0.02 0.01 -0.16 0.05 0.03 0.09 0.09 -0.07 -0.16 5 6 0.04 -0.01 -0.01 0.13 -0.02 -0.07 0.03 -0.03 -0.08 6 6 -0.01 0.17 0.17 -0.10 0.04 -0.02 -0.11 0.09 0.04 7 1 0.01 -0.16 0.31 0.04 -0.01 -0.14 -0.20 0.15 -0.13 8 1 0.06 -0.34 0.19 0.34 -0.11 0.15 -0.14 0.14 -0.07 9 1 -0.08 0.17 -0.02 -0.37 0.10 -0.24 0.05 -0.07 0.09 10 1 -0.07 -0.08 -0.20 0.04 -0.03 0.15 0.28 -0.17 0.29 11 1 0.04 0.02 -0.21 -0.13 -0.12 0.15 -0.10 0.00 0.30 12 1 0.07 0.08 -0.20 -0.04 0.03 0.15 0.28 -0.17 -0.29 13 1 -0.04 -0.02 -0.21 0.13 0.12 0.15 -0.10 0.00 -0.30 14 1 0.08 -0.17 -0.02 0.37 -0.10 -0.24 0.05 -0.07 -0.09 15 1 -0.06 0.34 0.19 -0.34 0.11 0.15 -0.14 0.14 0.07 16 1 -0.01 0.16 0.31 -0.04 0.01 -0.14 -0.20 0.15 0.13 4 5 6 B A A Frequencies -- 217.3166 348.2350 416.1984 Red. masses -- 1.9104 2.6277 2.0448 Frc consts -- 0.0532 0.1877 0.2087 IR Inten -- 0.1953 0.0691 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.03 0.02 0.14 0.06 0.07 0.09 0.01 2 6 -0.05 0.08 -0.09 0.03 0.18 0.00 -0.10 0.00 0.10 3 6 0.13 -0.04 -0.03 0.08 0.08 -0.05 -0.08 -0.03 -0.08 4 6 0.13 -0.04 0.03 -0.08 -0.08 -0.05 0.08 0.03 -0.08 5 6 -0.05 0.08 0.09 -0.03 -0.18 0.00 0.10 0.00 0.10 6 6 -0.06 -0.04 -0.03 -0.02 -0.14 0.06 -0.07 -0.09 0.01 7 1 -0.26 0.11 0.03 -0.16 0.27 -0.02 0.27 -0.07 -0.15 8 1 0.12 -0.29 0.14 0.21 -0.02 0.18 0.09 0.39 0.04 9 1 -0.26 0.30 -0.21 -0.16 0.39 -0.12 -0.02 -0.08 0.14 10 1 0.14 -0.05 -0.02 0.05 0.10 -0.07 -0.23 -0.17 -0.19 11 1 0.10 -0.13 0.00 0.09 0.17 -0.06 0.08 -0.02 -0.20 12 1 0.14 -0.05 0.02 -0.05 -0.10 -0.07 0.23 0.17 -0.19 13 1 0.10 -0.13 0.00 -0.09 -0.17 -0.06 -0.08 0.02 -0.20 14 1 -0.26 0.30 0.21 0.16 -0.39 -0.12 0.02 0.08 0.14 15 1 0.12 -0.29 -0.14 -0.21 0.02 0.18 -0.09 -0.39 0.04 16 1 -0.26 0.11 -0.03 0.16 -0.27 -0.02 -0.27 0.07 -0.15 7 8 9 B A B Frequencies -- 437.6281 634.0884 663.2641 Red. masses -- 1.8272 1.5006 1.5040 Frc consts -- 0.2062 0.3555 0.3898 IR Inten -- 1.9721 5.9620 16.0865 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 0.01 0.02 0.02 0.03 -0.02 -0.01 -0.02 2 6 -0.08 -0.01 0.10 -0.05 0.10 -0.07 0.10 -0.07 0.05 3 6 0.02 -0.09 -0.04 -0.03 0.04 0.00 -0.05 0.04 0.01 4 6 0.02 -0.09 0.04 0.03 -0.04 0.00 -0.05 0.04 -0.01 5 6 -0.08 -0.01 -0.10 0.05 -0.10 -0.07 0.10 -0.07 -0.05 6 6 0.05 0.09 -0.01 -0.02 -0.02 0.03 -0.02 -0.01 0.02 7 1 0.04 0.07 -0.28 0.32 -0.17 0.32 -0.38 0.24 -0.20 8 1 0.24 0.25 0.15 -0.24 0.11 -0.15 0.20 -0.22 0.12 9 1 -0.19 0.05 0.02 0.20 -0.03 0.09 -0.16 0.06 -0.13 10 1 -0.19 -0.20 -0.19 0.13 0.06 0.13 -0.13 0.10 -0.05 11 1 0.22 -0.07 -0.19 -0.20 -0.06 0.13 0.04 0.22 -0.07 12 1 -0.19 -0.20 0.19 -0.13 -0.06 0.13 -0.13 0.10 0.05 13 1 0.22 -0.07 0.19 0.20 0.06 0.13 0.04 0.22 0.07 14 1 -0.19 0.05 -0.02 -0.20 0.03 0.09 -0.16 0.06 0.13 15 1 0.24 0.25 -0.15 0.24 -0.11 -0.15 0.20 -0.22 -0.12 16 1 0.04 0.07 0.28 -0.32 0.17 0.32 -0.38 0.24 0.20 10 11 12 A B A Frequencies -- 791.5981 938.1968 938.8665 Red. masses -- 1.2229 1.9506 1.3433 Frc consts -- 0.4515 1.0116 0.6976 IR Inten -- 0.3766 7.8072 16.4187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.02 0.12 -0.02 -0.09 0.04 -0.05 2 6 0.01 -0.03 0.04 0.07 0.05 -0.01 0.01 -0.02 0.02 3 6 0.00 -0.02 -0.08 -0.09 -0.12 0.00 0.03 0.00 0.00 4 6 0.00 0.02 -0.08 -0.09 -0.12 0.00 -0.03 0.00 0.00 5 6 -0.01 0.03 0.04 0.07 0.05 0.01 -0.01 0.02 0.02 6 6 0.01 0.00 0.01 0.02 0.12 0.02 0.09 -0.04 -0.05 7 1 -0.03 0.01 -0.14 0.06 0.14 0.48 0.39 -0.29 0.18 8 1 0.06 0.10 0.07 0.08 -0.35 0.00 0.35 -0.17 0.25 9 1 0.00 0.07 0.04 0.01 -0.04 -0.07 -0.01 0.03 0.01 10 1 0.39 -0.19 0.21 -0.11 -0.16 -0.01 0.02 0.03 0.00 11 1 -0.38 0.16 0.21 -0.08 -0.13 0.00 0.02 0.02 0.00 12 1 -0.39 0.19 0.21 -0.11 -0.16 0.01 -0.02 -0.03 0.00 13 1 0.38 -0.16 0.21 -0.08 -0.13 0.00 -0.02 -0.02 0.00 14 1 0.00 -0.07 0.04 0.01 -0.04 0.07 0.01 -0.03 0.01 15 1 -0.06 -0.10 0.07 0.08 -0.35 0.00 -0.35 0.17 0.25 16 1 0.03 -0.01 -0.14 0.06 0.14 -0.48 -0.39 0.29 0.18 13 14 15 B A B Frequencies -- 939.6774 957.1130 971.3551 Red. masses -- 1.4340 1.7346 1.4559 Frc consts -- 0.7460 0.9362 0.8094 IR Inten -- 50.6257 0.1672 4.4373 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 0.06 0.03 0.08 -0.03 0.03 -0.01 -0.03 2 6 0.00 0.04 -0.02 0.07 0.01 0.02 -0.06 0.00 0.00 3 6 -0.03 -0.05 -0.01 -0.13 -0.04 -0.01 0.04 0.05 0.10 4 6 -0.03 -0.05 0.01 0.13 0.04 -0.01 0.04 0.05 -0.10 5 6 0.00 0.04 0.02 -0.07 -0.01 0.02 -0.06 0.00 0.00 6 6 0.10 -0.02 -0.06 -0.03 -0.08 -0.03 0.03 -0.01 0.03 7 1 -0.38 0.31 -0.11 -0.12 0.23 0.37 0.00 0.03 0.19 8 1 -0.35 0.16 -0.25 0.04 -0.38 -0.05 -0.17 -0.17 -0.19 9 1 0.03 0.00 -0.01 -0.05 -0.15 -0.09 -0.15 -0.26 -0.10 10 1 -0.01 -0.04 0.01 -0.09 -0.23 0.02 -0.24 -0.16 -0.10 11 1 -0.06 -0.08 0.01 -0.15 -0.01 0.01 0.33 0.16 -0.13 12 1 -0.01 -0.04 -0.01 0.09 0.23 0.02 -0.24 -0.16 0.10 13 1 -0.06 -0.08 -0.01 0.15 0.01 0.01 0.33 0.16 0.13 14 1 0.03 0.00 0.01 0.05 0.15 -0.09 -0.15 -0.26 0.10 15 1 -0.35 0.16 0.25 -0.04 0.38 -0.05 -0.17 -0.17 0.19 16 1 -0.38 0.31 0.11 0.12 -0.23 0.37 0.00 0.03 -0.19 16 17 18 A A B Frequencies -- 1028.9088 1037.4070 1038.8473 Red. masses -- 2.4895 1.1856 1.1085 Frc consts -- 1.5528 0.7518 0.7048 IR Inten -- 5.8334 2.8586 17.5968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 0.01 0.01 -0.01 0.01 0.00 0.00 2 6 0.01 -0.05 0.04 0.03 -0.02 0.02 -0.05 0.03 -0.03 3 6 -0.12 0.21 0.00 0.05 -0.06 0.01 0.01 0.01 0.01 4 6 0.12 -0.21 0.00 -0.05 0.06 0.01 0.01 0.01 -0.01 5 6 -0.01 0.05 0.04 -0.03 0.02 0.02 -0.05 0.03 0.03 6 6 0.02 0.03 -0.02 -0.01 -0.01 -0.01 0.01 0.00 0.00 7 1 0.06 -0.10 -0.03 0.18 -0.09 0.18 -0.17 0.12 -0.10 8 1 -0.12 0.06 -0.09 -0.26 0.12 -0.19 0.24 -0.18 0.15 9 1 -0.32 0.05 -0.19 -0.39 0.23 -0.26 0.40 -0.30 0.27 10 1 -0.09 0.24 0.03 0.04 -0.16 0.00 -0.03 0.00 -0.02 11 1 -0.11 0.41 -0.01 0.08 -0.03 -0.02 0.01 -0.03 0.00 12 1 0.09 -0.24 0.03 -0.04 0.16 0.00 -0.03 0.00 0.02 13 1 0.11 -0.41 -0.01 -0.08 0.03 -0.02 0.01 -0.03 0.00 14 1 0.32 -0.05 -0.19 0.39 -0.23 -0.26 0.40 -0.30 -0.27 15 1 0.12 -0.06 -0.09 0.26 -0.12 -0.19 0.24 -0.18 -0.15 16 1 -0.06 0.10 -0.03 -0.18 0.09 0.18 -0.17 0.12 0.10 19 20 21 A B A Frequencies -- 1098.8699 1189.5771 1254.7879 Red. masses -- 1.5373 2.0861 1.4558 Frc consts -- 1.0937 1.7393 1.3505 IR Inten -- 0.0362 1.7836 0.1922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.03 0.05 0.05 -0.03 0.04 0.04 -0.02 2 6 0.10 0.00 -0.02 -0.08 -0.08 0.09 -0.06 -0.06 0.06 3 6 -0.10 -0.03 -0.01 0.05 0.06 -0.13 0.04 0.02 -0.06 4 6 0.10 0.03 -0.01 0.05 0.06 0.13 -0.04 -0.02 -0.06 5 6 -0.10 0.00 -0.02 -0.08 -0.08 -0.09 0.06 0.06 0.06 6 6 0.03 0.01 0.03 0.05 0.05 0.03 -0.04 -0.04 -0.02 7 1 0.02 -0.05 -0.15 -0.09 0.16 0.21 -0.05 0.12 0.17 8 1 0.05 0.21 0.10 -0.05 -0.25 -0.11 -0.04 -0.13 -0.07 9 1 0.04 0.37 -0.02 -0.19 -0.27 -0.02 -0.11 -0.06 0.03 10 1 -0.07 0.24 0.01 0.34 0.08 0.08 0.16 0.50 0.01 11 1 -0.11 -0.43 0.01 -0.21 -0.08 0.07 -0.07 -0.34 0.04 12 1 0.07 -0.24 0.01 0.34 0.08 -0.08 -0.16 -0.50 0.01 13 1 0.11 0.43 0.01 -0.21 -0.08 -0.07 0.07 0.34 0.04 14 1 -0.04 -0.37 -0.02 -0.19 -0.27 0.02 0.11 0.06 0.03 15 1 -0.05 -0.21 0.10 -0.05 -0.25 0.11 0.04 0.13 -0.07 16 1 -0.02 0.05 -0.15 -0.09 0.16 -0.21 0.05 -0.12 0.17 22 23 24 B B A Frequencies -- 1288.3231 1324.4621 1336.8880 Red. masses -- 1.2761 1.1040 1.2396 Frc consts -- 1.2479 1.1410 1.3054 IR Inten -- 6.0043 0.1887 1.2460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 0.00 0.02 0.02 0.04 -0.02 -0.07 2 6 0.05 0.00 0.00 0.00 -0.03 0.00 -0.04 0.00 0.04 3 6 -0.02 0.09 0.00 0.01 -0.01 0.05 -0.01 -0.01 0.02 4 6 -0.02 0.09 0.00 0.01 -0.01 -0.05 0.01 0.01 0.02 5 6 0.05 0.00 0.00 0.00 -0.03 0.00 0.04 0.00 0.04 6 6 -0.02 -0.01 -0.02 0.00 0.02 -0.02 -0.04 0.02 -0.07 7 1 -0.02 -0.02 -0.10 -0.02 0.04 0.08 0.02 -0.01 -0.02 8 1 0.03 0.05 0.06 0.02 0.09 0.05 -0.06 -0.25 -0.16 9 1 -0.07 -0.16 -0.10 -0.07 -0.12 -0.07 0.18 0.52 0.27 10 1 0.00 -0.40 0.02 -0.09 0.54 -0.03 -0.04 -0.02 0.00 11 1 0.01 -0.52 -0.01 0.10 -0.38 -0.01 0.01 0.12 0.00 12 1 0.00 -0.40 -0.02 -0.09 0.54 0.03 0.04 0.02 0.00 13 1 0.01 -0.52 0.01 0.10 -0.38 0.01 -0.01 -0.12 0.00 14 1 -0.07 -0.16 0.10 -0.07 -0.12 0.07 -0.18 -0.52 0.27 15 1 0.03 0.05 -0.06 0.02 0.09 -0.05 0.06 0.25 -0.16 16 1 -0.02 -0.02 0.10 -0.02 0.04 -0.08 -0.02 0.01 -0.02 25 26 27 B A A Frequencies -- 1343.0705 1383.6634 1473.2907 Red. masses -- 1.2669 1.4130 1.1833 Frc consts -- 1.3465 1.5938 1.5133 IR Inten -- 0.5255 0.5743 1.5929 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.07 0.00 0.01 0.01 0.01 -0.01 -0.02 2 6 -0.03 -0.01 0.05 0.00 -0.01 -0.03 -0.02 -0.06 -0.04 3 6 -0.01 0.03 0.03 -0.02 -0.13 0.01 -0.01 0.03 0.01 4 6 -0.01 0.03 -0.03 0.02 0.13 0.01 0.01 -0.03 0.01 5 6 -0.03 -0.01 -0.05 0.00 0.01 -0.03 0.02 0.06 -0.04 6 6 0.03 -0.01 0.07 0.00 -0.01 0.01 -0.01 0.01 -0.02 7 1 0.00 0.00 -0.03 -0.02 0.04 0.12 -0.16 0.17 0.40 8 1 -0.06 -0.25 -0.15 0.02 0.13 0.05 0.16 0.35 0.13 9 1 0.14 0.48 0.25 0.00 0.00 -0.02 0.08 0.16 0.06 10 1 -0.07 0.01 -0.01 -0.07 0.45 -0.04 0.12 -0.12 0.10 11 1 0.05 -0.28 0.00 -0.06 0.48 0.01 0.16 -0.01 -0.11 12 1 -0.07 0.01 0.01 0.07 -0.45 -0.04 -0.12 0.12 0.10 13 1 0.05 -0.28 0.00 0.06 -0.48 0.01 -0.16 0.01 -0.11 14 1 0.14 0.48 -0.25 0.00 0.00 -0.02 -0.08 -0.16 0.06 15 1 -0.06 -0.25 0.15 -0.02 -0.13 0.05 -0.16 -0.35 0.13 16 1 0.00 0.00 0.03 0.02 -0.04 0.12 0.16 -0.17 0.40 28 29 30 B A B Frequencies -- 1475.9100 1508.2942 1522.8703 Red. masses -- 1.1789 1.1092 1.1070 Frc consts -- 1.5130 1.4868 1.5126 IR Inten -- 0.1531 2.0791 4.8461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 2 6 0.02 0.07 0.04 0.00 0.02 0.01 0.00 -0.01 0.00 3 6 0.01 -0.03 -0.01 -0.06 -0.02 0.00 0.06 0.01 0.00 4 6 0.01 -0.03 0.01 0.06 0.02 0.00 0.06 0.01 0.00 5 6 0.02 0.07 -0.04 0.00 -0.02 0.01 0.00 -0.01 0.00 6 6 -0.01 0.01 -0.03 0.00 -0.01 0.01 0.00 -0.01 0.01 7 1 0.17 -0.17 -0.42 0.05 -0.05 -0.13 -0.03 0.03 0.08 8 1 -0.17 -0.37 -0.13 -0.04 -0.11 -0.03 0.03 0.08 0.02 9 1 -0.08 -0.17 -0.06 -0.01 -0.05 -0.01 -0.01 0.02 0.00 10 1 -0.07 0.12 -0.06 0.38 0.08 0.30 -0.38 -0.05 -0.31 11 1 -0.09 -0.02 0.07 0.35 0.03 -0.30 -0.37 0.00 0.31 12 1 -0.07 0.12 0.06 -0.38 -0.08 0.30 -0.38 -0.05 0.31 13 1 -0.09 -0.02 -0.07 -0.35 -0.03 -0.30 -0.37 0.00 -0.31 14 1 -0.08 -0.17 0.06 0.01 0.05 -0.01 -0.01 0.02 0.00 15 1 -0.17 -0.37 0.13 0.04 0.11 -0.03 0.03 0.08 -0.02 16 1 0.17 -0.17 0.42 -0.05 0.05 -0.13 -0.03 0.03 -0.08 31 32 33 A B A Frequencies -- 1731.5846 1734.4960 3013.4384 Red. masses -- 4.4506 4.5159 1.0638 Frc consts -- 7.8624 8.0045 5.6917 IR Inten -- 4.7055 13.5541 12.7398 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.19 0.18 -0.01 -0.19 -0.18 0.00 0.00 0.00 2 6 -0.04 -0.23 -0.18 0.04 0.23 0.18 0.00 0.00 0.00 3 6 0.01 0.03 0.02 -0.01 -0.05 -0.02 -0.04 0.00 -0.02 4 6 -0.01 -0.03 0.02 -0.01 -0.05 0.02 0.04 0.00 -0.02 5 6 0.04 0.23 -0.18 0.04 0.23 -0.18 0.00 0.00 0.00 6 6 -0.01 -0.19 0.18 -0.01 -0.19 0.18 0.00 0.00 0.00 7 1 0.20 0.05 -0.25 -0.20 -0.05 0.24 0.00 0.00 0.00 8 1 -0.21 -0.29 0.03 0.21 0.29 -0.03 0.00 0.00 0.01 9 1 0.17 0.24 -0.01 -0.17 -0.24 0.01 0.01 0.00 -0.02 10 1 -0.05 -0.10 -0.02 0.04 0.13 0.02 0.15 0.00 -0.23 11 1 0.03 0.09 0.00 -0.03 -0.07 0.00 0.38 0.01 0.52 12 1 0.05 0.10 -0.02 0.04 0.13 -0.02 -0.15 0.00 -0.23 13 1 -0.03 -0.09 0.00 -0.03 -0.07 0.00 -0.38 -0.01 0.52 14 1 -0.17 -0.24 -0.01 -0.17 -0.24 -0.01 -0.01 0.00 -0.02 15 1 0.21 0.29 0.03 0.21 0.29 0.03 0.00 0.00 0.01 16 1 -0.20 -0.05 -0.25 -0.20 -0.05 -0.24 0.00 0.00 0.00 34 35 36 B B A Frequencies -- 3015.7515 3070.4314 3086.2695 Red. masses -- 1.0706 1.0901 1.0986 Frc consts -- 5.7370 6.0548 6.1656 IR Inten -- 42.1093 9.8333 26.3360 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 0.01 0.00 -0.01 3 6 -0.04 0.00 -0.03 0.03 0.00 -0.05 -0.02 0.00 0.06 4 6 -0.04 0.00 0.03 0.03 0.00 0.05 0.02 0.00 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 8 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 9 1 0.00 0.00 0.00 0.05 0.01 -0.06 -0.07 -0.01 0.09 10 1 0.08 0.00 -0.13 -0.40 0.01 0.56 0.38 -0.01 -0.52 11 1 0.41 0.01 0.55 0.09 0.00 0.11 -0.16 0.00 -0.20 12 1 0.08 0.00 0.13 -0.40 0.01 -0.56 -0.38 0.01 -0.52 13 1 0.41 0.01 -0.55 0.09 0.00 -0.11 0.16 0.00 -0.20 14 1 0.00 0.00 0.00 0.05 0.01 0.06 0.07 0.01 0.09 15 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 16 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 37 38 39 B A B Frequencies -- 3134.0436 3134.5087 3155.4383 Red. masses -- 1.0839 1.0842 1.0656 Frc consts -- 6.2725 6.2762 6.2510 IR Inten -- 17.1561 43.8474 10.2858 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 0.04 2 6 0.03 0.00 -0.05 0.03 0.00 -0.05 0.01 0.00 -0.01 3 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.03 0.00 0.05 -0.03 0.00 -0.05 0.01 0.00 0.01 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.03 -0.04 7 1 0.09 0.12 -0.01 0.09 0.13 -0.02 -0.25 -0.33 0.04 8 1 -0.05 -0.01 0.06 -0.05 -0.01 0.07 0.32 0.04 -0.45 9 1 -0.40 -0.06 0.54 -0.40 -0.06 0.53 -0.09 -0.01 0.12 10 1 -0.04 0.00 0.06 -0.06 0.00 0.08 0.00 0.00 0.00 11 1 0.01 0.00 0.01 0.04 0.00 0.05 0.01 0.00 0.01 12 1 -0.04 0.00 -0.06 0.06 0.00 0.08 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 -0.04 0.00 0.05 0.01 0.00 -0.01 14 1 -0.40 -0.06 -0.54 0.40 0.06 0.53 -0.09 -0.01 -0.12 15 1 -0.05 -0.01 -0.06 0.05 0.01 0.07 0.32 0.04 0.45 16 1 0.09 0.12 0.01 -0.09 -0.13 -0.02 -0.25 -0.33 -0.04 40 41 42 A B A Frequencies -- 3155.7133 3233.7827 3233.8932 Red. masses -- 1.0658 1.1156 1.1156 Frc consts -- 6.2536 6.8738 6.8741 IR Inten -- 3.3133 34.6308 10.2549 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.04 0.05 0.04 -0.03 -0.05 -0.04 0.03 2 6 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 6 6 -0.01 0.03 -0.04 0.05 0.04 0.03 0.05 0.04 0.03 7 1 0.25 0.33 -0.04 -0.32 -0.44 0.04 0.32 0.44 -0.04 8 1 -0.32 -0.04 0.45 -0.25 -0.02 0.35 0.25 0.02 -0.35 9 1 0.09 0.01 -0.12 -0.04 -0.01 0.06 0.04 0.01 -0.06 10 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 11 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.09 -0.01 -0.12 -0.04 -0.01 -0.06 -0.04 -0.01 -0.06 15 1 0.32 0.04 0.45 -0.25 -0.02 -0.35 -0.25 -0.02 -0.35 16 1 -0.25 -0.33 -0.04 -0.32 -0.44 -0.04 -0.32 -0.44 -0.04 ------------------- - 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 -- 140.954261305.660331341.67354 X 0.15398 0.00000 0.98807 Y 0.98807 0.00000 -0.15398 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.61448 0.06634 0.06456 Rotational constants (GHZ): 12.80374 1.38224 1.34514 Zero-point vibrational energy 374096.6 (Joules/Mol) 89.41123 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.62 141.17 163.71 312.67 501.03 (Kelvin) 598.82 629.65 912.31 954.29 1138.93 1349.85 1350.82 1351.98 1377.07 1397.56 1480.37 1492.60 1494.67 1581.03 1711.53 1805.36 1853.61 1905.60 1923.48 1932.38 1990.78 2119.73 2123.50 2170.10 2191.07 2491.36 2495.55 4335.66 4338.99 4417.66 4440.45 4509.18 4509.85 4539.97 4540.36 4652.69 4652.85 Zero-point correction= 0.142486 (Hartree/Particle) Thermal correction to Energy= 0.149817 Thermal correction to Enthalpy= 0.150761 Thermal correction to Gibbs Free Energy= 0.111572 Sum of electronic and zero-point Energies= -234.469306 Sum of electronic and thermal Energies= -234.461974 Sum of electronic and thermal Enthalpies= -234.461030 Sum of electronic and thermal Free Energies= -234.500220 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.012 25.462 82.481 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.626 Vibrational 92.234 19.500 17.725 Vibration 1 0.599 1.966 4.041 Vibration 2 0.604 1.950 3.491 Vibration 3 0.607 1.938 3.203 Vibration 4 0.646 1.815 1.981 Vibration 5 0.726 1.579 1.174 Vibration 6 0.779 1.435 0.905 Vibration 7 0.798 1.388 0.834 Q Log10(Q) Ln(Q) Total Bot 0.479213D-51 -51.319471 -118.167450 Total V=0 0.165705D+15 14.219335 32.741229 Vib (Bot) 0.184348D-63 -63.734363 -146.753793 Vib (Bot) 1 0.278158D+01 0.444292 1.023019 Vib (Bot) 2 0.209245D+01 0.320656 0.738337 Vib (Bot) 3 0.179851D+01 0.254914 0.586960 Vib (Bot) 4 0.911229D+00 -0.040373 -0.092962 Vib (Bot) 5 0.530419D+00 -0.275381 -0.634088 Vib (Bot) 6 0.423111D+00 -0.373545 -0.860120 Vib (Bot) 7 0.395763D+00 -0.402565 -0.926940 Vib (V=0) 0.637446D+02 1.804443 4.154885 Vib (V=0) 1 0.332616D+01 0.521943 1.201819 Vib (V=0) 2 0.265136D+01 0.423469 0.975073 Vib (V=0) 3 0.236672D+01 0.374147 0.861506 Vib (V=0) 4 0.153939D+01 0.187349 0.431388 Vib (V=0) 5 0.122893D+01 0.089529 0.206147 Vib (V=0) 6 0.115500D+01 0.062581 0.144099 Vib (V=0) 7 0.113767D+01 0.056018 0.128986 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.889394D+05 4.949094 11.395710 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028381 -0.000036537 -0.000041184 2 6 -0.000028852 -0.000001803 0.000054959 3 6 -0.000008344 -0.000027189 -0.000001085 4 6 0.000008344 0.000027189 -0.000001085 5 6 0.000028852 0.000001803 0.000054959 6 6 -0.000028381 0.000036537 -0.000041184 7 1 -0.000010585 0.000007687 0.000008800 8 1 -0.000000058 0.000033928 0.000019354 9 1 0.000000933 0.000007382 -0.000015465 10 1 0.000018786 0.000003868 -0.000015098 11 1 0.000002936 0.000002294 -0.000010282 12 1 -0.000018786 -0.000003868 -0.000015098 13 1 -0.000002936 -0.000002294 -0.000010282 14 1 -0.000000933 -0.000007382 -0.000015465 15 1 0.000000058 -0.000033928 0.000019354 16 1 0.000010585 -0.000007687 0.000008800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054959 RMS 0.000021686 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 --- 0.00060 0.00072 0.00126 0.00358 0.01164 Eigenvalues --- 0.01316 0.01381 0.02817 0.02872 0.03566 Eigenvalues --- 0.04616 0.04793 0.05883 0.06305 0.06862 Eigenvalues --- 0.07358 0.08295 0.08520 0.09504 0.11015 Eigenvalues --- 0.13480 0.14173 0.14493 0.17281 0.17598 Eigenvalues --- 0.20445 0.21006 0.24225 0.30879 0.43257 Eigenvalues --- 0.51136 0.57585 0.59039 0.69675 0.75993 Eigenvalues --- 0.77655 0.83815 0.84970 0.95301 0.96589 Eigenvalues --- 1.48171 1.48198 Angle between quadratic step and forces= 82.36 degrees. ClnCor: largest displacement from symmetrization is 4.33D-12 for atom 14. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 15. TrRot= 0.000000 0.000000 0.000008 0.000002 0.000000 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.02600 0.00003 0.00000 0.00143 0.00140 -0.02459 Y1 5.43465 -0.00004 0.00000 -0.00023 -0.00023 5.43442 Z1 1.12960 -0.00004 0.00000 0.00003 0.00003 1.12964 X2 0.22501 -0.00003 0.00000 -0.00193 -0.00194 0.22307 Y2 3.65576 0.00000 0.00000 0.00002 0.00002 3.65578 Z2 -0.63744 0.00005 0.00000 -0.00065 -0.00064 -0.63808 X3 -0.98204 -0.00001 0.00000 -0.00062 -0.00062 -0.98266 Y3 1.08361 -0.00003 0.00000 -0.00055 -0.00056 1.08306 Z3 -0.55843 0.00000 0.00000 0.00066 0.00067 -0.55776 X4 0.98204 0.00001 0.00000 0.00062 0.00062 0.98266 Y4 -1.08361 0.00003 0.00000 0.00055 0.00056 -1.08306 Z4 -0.55843 0.00000 0.00000 0.00066 0.00067 -0.55776 X5 -0.22501 0.00003 0.00000 0.00193 0.00194 -0.22307 Y5 -3.65576 0.00000 0.00000 -0.00002 -0.00002 -3.65578 Z5 -0.63744 0.00005 0.00000 -0.00065 -0.00064 -0.63808 X6 0.02600 -0.00003 0.00000 -0.00143 -0.00140 0.02459 Y6 -5.43465 0.00004 0.00000 0.00023 0.00023 -5.43442 Z6 1.12960 -0.00004 0.00000 0.00003 0.00003 1.12964 X7 0.90506 -0.00001 0.00000 0.00060 0.00056 0.90562 Y7 7.25852 0.00001 0.00000 0.00004 0.00004 7.25856 Z7 0.97211 0.00001 0.00000 -0.00198 -0.00197 0.97013 X8 -1.18317 0.00000 0.00000 0.00503 0.00501 -1.17816 Y8 5.13593 0.00003 0.00000 0.00015 0.00015 5.13607 Z8 2.80357 0.00002 0.00000 0.00263 0.00264 2.80621 X9 1.41051 0.00000 0.00000 -0.00544 -0.00546 1.40504 Y9 4.03904 0.00001 0.00000 0.00092 0.00093 4.03997 Z9 -2.28243 -0.00002 0.00000 -0.00304 -0.00303 -2.28546 X10 -2.19107 0.00002 0.00000 0.00024 0.00024 -2.19083 Y10 0.91644 0.00000 0.00000 -0.00078 -0.00079 0.91564 Z10 1.11698 -0.00002 0.00000 0.00117 0.00118 1.11816 X11 -2.22194 0.00000 0.00000 -0.00101 -0.00102 -2.22295 Y11 0.84826 0.00000 0.00000 -0.00157 -0.00158 0.84669 Z11 -2.21259 -0.00001 0.00000 0.00111 0.00112 -2.21147 X12 2.19107 -0.00002 0.00000 -0.00024 -0.00024 2.19083 Y12 -0.91644 0.00000 0.00000 0.00078 0.00079 -0.91564 Z12 1.11698 -0.00002 0.00000 0.00117 0.00118 1.11816 X13 2.22194 0.00000 0.00000 0.00101 0.00102 2.22295 Y13 -0.84826 0.00000 0.00000 0.00157 0.00158 -0.84669 Z13 -2.21259 -0.00001 0.00000 0.00111 0.00112 -2.21147 X14 -1.41051 0.00000 0.00000 0.00544 0.00546 -1.40504 Y14 -4.03904 -0.00001 0.00000 -0.00092 -0.00093 -4.03997 Z14 -2.28243 -0.00002 0.00000 -0.00304 -0.00303 -2.28546 X15 1.18317 0.00000 0.00000 -0.00503 -0.00501 1.17816 Y15 -5.13593 -0.00003 0.00000 -0.00015 -0.00015 -5.13607 Z15 2.80357 0.00002 0.00000 0.00263 0.00264 2.80621 X16 -0.90506 0.00001 0.00000 -0.00060 -0.00056 -0.90562 Y16 -7.25852 -0.00001 0.00000 -0.00004 -0.00004 -7.25856 Z16 0.97211 0.00001 0.00000 -0.00198 -0.00197 0.97013 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 8 minutes 9.9 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 16:02:23 2013.