Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103762/Gau-17435.inp" -scrdir="/home/scan-user-1/run/103762/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17436. 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: ES64L-G09RevD.01 24-Apr-2013 15-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8471349.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 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=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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; --------------------- Naphthalene Frequency --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 2.43315 0.70835 C 0. 1.2447 1.40245 C 0. 0. 0.71684 C 0. 0. -0.71684 C 0. 1.2447 -1.40245 C 0. 2.43315 -0.70835 H 0. -1.24218 2.48949 H 0. 3.37735 1.24505 H 0. 1.24218 2.48949 C 0. -1.2447 1.40245 C 0. -1.2447 -1.40245 H 0. 1.24218 -2.48949 H 0. 3.37735 -1.24505 C 0. -2.43315 -0.70835 C 0. -2.43315 0.70835 H 0. -1.24218 -2.48949 H 0. -3.37735 -1.24505 H 0. -3.37735 1.24505 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 0.000000 2.433154 0.708351 2 6 0 0.000000 1.244701 1.402454 3 6 0 0.000000 0.000000 0.716843 4 6 0 0.000000 0.000000 -0.716843 5 6 0 0.000000 1.244701 -1.402454 6 6 0 0.000000 2.433154 -0.708351 7 1 0 0.000000 -1.242177 2.489486 8 1 0 0.000000 3.377351 1.245052 9 1 0 0.000000 1.242177 2.489486 10 6 0 0.000000 -1.244701 1.402454 11 6 0 0.000000 -1.244701 -1.402454 12 1 0 0.000000 1.242177 -2.489486 13 1 0 0.000000 3.377351 -1.245052 14 6 0 0.000000 -2.433154 -0.708351 15 6 0 0.000000 -2.433154 0.708351 16 1 0 0.000000 -1.242177 -2.489486 17 1 0 0.000000 -3.377351 -1.245052 18 1 0 0.000000 -3.377351 1.245052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376299 0.000000 3 C 2.433169 1.421036 0.000000 4 C 2.819826 2.457784 1.433686 0.000000 5 C 2.422379 2.804908 2.457784 1.421036 0.000000 6 C 1.416702 2.422379 2.819826 2.433169 1.376299 7 H 4.084177 2.714075 2.164548 3.438539 4.618632 8 H 1.086074 2.138451 3.418407 3.905833 3.399630 9 H 2.142631 1.087035 2.164548 3.438539 3.891941 10 C 3.742779 2.489402 1.421036 2.457784 3.750284 11 C 4.240532 3.750284 2.457784 1.421036 2.489402 12 H 3.412417 3.891941 3.438539 2.164548 1.087035 13 H 2.169629 3.399630 3.905833 3.418407 2.138451 14 C 5.068333 4.240532 2.819826 2.433169 3.742779 15 C 4.866308 3.742779 2.433169 2.819826 4.240532 16 H 4.871778 4.618632 3.438539 2.164548 2.714075 17 H 6.130069 5.326599 3.905833 3.418407 4.624731 18 H 5.835239 4.624731 3.418407 3.905833 5.326599 6 7 8 9 10 6 C 0.000000 7 H 4.871778 0.000000 8 H 2.169629 4.784209 0.000000 9 H 3.412417 2.484354 2.471353 0.000000 10 C 4.240532 1.087035 4.624731 2.714075 0.000000 11 C 3.742779 3.891941 5.326599 4.618632 2.804908 12 H 2.142631 5.564367 4.301830 4.978972 4.618632 13 H 1.086074 5.940270 2.490104 4.301830 5.326599 14 C 4.866308 3.412417 6.130069 4.871778 2.422379 15 C 5.068333 2.142631 5.835239 4.084177 1.376299 16 H 4.084177 4.978972 5.940270 5.564367 3.891941 17 H 5.835239 4.301830 7.199071 5.940270 3.399630 18 H 6.130069 2.471353 6.754702 4.784209 2.138451 11 12 13 14 15 11 C 0.000000 12 H 2.714075 0.000000 13 H 4.624731 2.471353 0.000000 14 C 1.376299 4.084177 5.835239 0.000000 15 C 2.422379 4.871778 6.130069 1.416702 0.000000 16 H 1.087035 2.484354 4.784209 2.142631 3.412417 17 H 2.138451 4.784209 6.754702 1.086074 2.169629 18 H 3.399630 5.940270 7.199071 2.169629 1.086074 16 17 18 16 H 0.000000 17 H 2.471353 0.000000 18 H 4.301830 2.490104 0.000000 Stoichiometry C10H8 Framework group D2H[C2"(C.C),SG(C8H8)] Deg. of freedom 9 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.433154 0.708351 2 6 0 0.000000 1.244701 1.402454 3 6 0 0.000000 0.000000 0.716843 4 6 0 0.000000 0.000000 -0.716843 5 6 0 0.000000 1.244701 -1.402454 6 6 0 0.000000 2.433154 -0.708351 7 1 0 0.000000 -1.242177 2.489486 8 1 0 0.000000 3.377351 1.245052 9 1 0 0.000000 1.242177 2.489486 10 6 0 0.000000 -1.244701 1.402454 11 6 0 0.000000 -1.244701 -1.402454 12 1 0 0.000000 1.242177 -2.489486 13 1 0 0.000000 3.377351 -1.245052 14 6 0 0.000000 -2.433154 -0.708351 15 6 0 0.000000 -2.433154 0.708351 16 1 0 0.000000 -1.242177 -2.489486 17 1 0 0.000000 -3.377351 -1.245052 18 1 0 0.000000 -3.377351 1.245052 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1184558 1.2304102 0.8822944 Standard basis: 6-31G(d,p) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 13 symmetry adapted cartesian basis functions of B2G symmetry. There are 33 symmetry adapted cartesian basis functions of B3G symmetry. There are 11 symmetry adapted cartesian basis functions of AU symmetry. There are 38 symmetry adapted cartesian basis functions of B1U symmetry. There are 33 symmetry adapted cartesian basis functions of B2U symmetry. There are 13 symmetry adapted cartesian basis functions of B3U symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 13 symmetry adapted basis functions of B2G symmetry. There are 33 symmetry adapted basis functions of B3G symmetry. There are 11 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of B1U symmetry. There are 33 symmetry adapted basis functions of B2U symmetry. There are 13 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 336 primitive gaussians, 190 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.2748616064 Hartrees. NAtoms= 18 NActive= 18 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 2.44D-04 NBF= 38 11 13 33 11 38 33 13 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 38 11 13 33 11 38 33 13 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (B2U) (B1U) (B3G) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (AG) (B1U) (B2U) (B3G) (B1U) (B2U) (B3U) (B3G) (AG) (B1G) (B2G) (B3U) (AU) Virtual (B1G) (B2G) (B3U) (AU) (AG) (B2U) (B1U) (B2G) (B2U) (B1U) (AG) (B3G) (B3G) (B1U) (AG) (B1U) (B3G) (B2U) (AG) (B2U) (B1U) (AG) (B3G) (B1U) (B3U) (B2U) (B1G) (B3G) (AG) (B2U) (B2G) (B1U) (B3G) (AG) (B2U) (B3U) (AG) (B1U) (AU) (B2G) (B1G) (B3U) (AU) (B1U) (B3G) (AG) (B1U) (B2U) (B3G) (B2G) (AG) (B2U) (B1U) (AG) (B3G) (B3G) (B2U) (B2U) (B1U) (AG) (B1U) (B3G) (B2U) (B3G) (B3U) (B1G) (B1U) (B1G) (AG) (AU) (B3U) (B2G) (B1G) (AU) (B3U) (AG) (B2U) (B3G) (B1U) (AG) (B2U) (AG) (B2G) (AG) (B2U) (B3G) (B1U) (B3U) (B2U) (B1U) (B3G) (AG) (B1U) (B2G) (AU) (B2U) (B1G) (B3G) (AG) (B1U) (AU) (B2G) (B3U) (B3G) (B1G) (B2U) (AG) (B3U) (B3G) (B1G) (B2U) (B2G) (B1U) (AG) (AU) (B1U) (B2U) (B3G) (B3U) (AU) (AG) (B1G) (B2G) (B1U) (B3G) (B2U) (B1U) (B2G) (AU) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) (AG) (B2U) (B3G) (B1U) (B3G) (B1U) (AG) (B2U) (B1U) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=186668108. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -385.905363609 A.U. after 13 cycles NFock= 13 Conv=0.99D-09 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 190 NBasis= 190 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 190 NOA= 34 NOB= 34 NVA= 156 NVB= 156 **** Warning!!: The largest alpha MO coefficient is 0.11608614D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=186546860. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 2.95D-14 5.56D-09 XBig12= 2.54D+02 1.06D+01. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.95D-14 5.56D-09 XBig12= 6.06D+01 2.26D+00. 18 vectors produced by pass 2 Test12= 2.95D-14 5.56D-09 XBig12= 3.31D+00 4.01D-01. 18 vectors produced by pass 3 Test12= 2.95D-14 5.56D-09 XBig12= 1.38D-01 4.98D-02. 18 vectors produced by pass 4 Test12= 2.95D-14 5.56D-09 XBig12= 2.47D-03 1.12D-02. 18 vectors produced by pass 5 Test12= 2.95D-14 5.56D-09 XBig12= 3.45D-05 9.07D-04. 17 vectors produced by pass 6 Test12= 2.95D-14 5.56D-09 XBig12= 1.79D-07 6.92D-05. 10 vectors produced by pass 7 Test12= 2.95D-14 5.56D-09 XBig12= 8.62D-10 5.15D-06. 3 vectors produced by pass 8 Test12= 2.95D-14 5.56D-09 XBig12= 2.03D-12 2.06D-07. 2 vectors produced by pass 9 Test12= 2.95D-14 5.56D-09 XBig12= 5.93D-15 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 140 with 18 vectors. Isotropic polarizability for W= 0.000000 99.57 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) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (AG) (B3G) (B2U) (B1U) (B3U) (B2U) (B3G) (AG) (B1G) (B2G) (B3U) (AU) Virtual (B1G) (B2G) (B3U) (AG) (AU) (B2U) (B1U) (AG) (B3G) (B1U) (B2U) (B2G) (B3G) (B1U) (AG) (B1U) (B3G) (AG) (B2U) (B2U) (AG) (B1U) (B3U) (B1U) (B3G) (B2U) (B1G) (AG) (B2G) (B3G) (B2U) (B1U) (B3U) (B3G) (B2U) (AG) (AU) (AG) (B1U) (B2G) (B1G) (B3U) (AU) (AG) (B1U) (B1U) (B3G) (B2G) (B2U) (B3G) (AG) (B2U) (B1U) (B3G) (AG) (B3G) (B2U) (B2U) (B1U) (AG) (B1U) (B3G) (B2U) (B3G) (B3U) (B1G) (B1U) (AG) (B1G) (AU) (B3U) (B1G) (B2G) (AU) (AG) (B3U) (B2U) (B3G) (B1U) (AG) (AG) (B2U) (B2G) (AG) (B3G) (B2U) (B1U) (B3U) (B2U) (B3G) (B1U) (AG) (B1U) (B2G) (AU) (B1G) (B2U) (B3G) (AG) (B1U) (AU) (B2G) (B3G) (B3U) (B1G) (B2U) (AG) (B3U) (B1G) (B3G) (B2U) (B2G) (B1U) (AG) (AU) (B1U) (B2U) (B3U) (B3G) (AU) (AG) (B1G) (B1U) (B3G) (B2G) (B2U) (B1U) (B2G) (AU) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) (AG) (B2U) (B3G) (B1U) (B3G) (B1U) (B2U) (AG) (B1U) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19586 -10.19544 -10.18976 -10.18976 -10.18940 Alpha occ. eigenvalues -- -10.18939 -10.18882 -10.18880 -10.18872 -10.18871 Alpha occ. eigenvalues -- -0.86882 -0.81636 -0.76919 -0.73659 -0.71513 Alpha occ. eigenvalues -- -0.62178 -0.60730 -0.59199 -0.51033 -0.50748 Alpha occ. eigenvalues -- -0.48923 -0.44508 -0.43613 -0.41404 -0.41178 Alpha occ. eigenvalues -- -0.39738 -0.38581 -0.36590 -0.33519 -0.32738 Alpha occ. eigenvalues -- -0.32350 -0.28161 -0.24065 -0.21324 Alpha virt. eigenvalues -- -0.03599 -0.00604 0.03497 0.09535 0.10155 Alpha virt. eigenvalues -- 0.11332 0.12205 0.16634 0.16802 0.17463 Alpha virt. eigenvalues -- 0.18282 0.20227 0.20631 0.24526 0.28297 Alpha virt. eigenvalues -- 0.30793 0.31006 0.32416 0.32756 0.35989 Alpha virt. eigenvalues -- 0.46870 0.49388 0.51363 0.52142 0.52539 Alpha virt. eigenvalues -- 0.52628 0.54807 0.56232 0.57057 0.58283 Alpha virt. eigenvalues -- 0.59058 0.60807 0.61156 0.61160 0.61490 Alpha virt. eigenvalues -- 0.61723 0.62645 0.62747 0.63455 0.67354 Alpha virt. eigenvalues -- 0.69046 0.69130 0.75536 0.80871 0.81009 Alpha virt. eigenvalues -- 0.81796 0.82081 0.83032 0.83486 0.84247 Alpha virt. eigenvalues -- 0.88124 0.88565 0.92392 0.93835 0.94360 Alpha virt. eigenvalues -- 0.98395 0.99261 1.04989 1.05636 1.06120 Alpha virt. eigenvalues -- 1.08191 1.15367 1.18525 1.18866 1.24268 Alpha virt. eigenvalues -- 1.24633 1.27591 1.31384 1.33441 1.35823 Alpha virt. eigenvalues -- 1.35911 1.40950 1.40972 1.41943 1.43934 Alpha virt. eigenvalues -- 1.44422 1.45633 1.48677 1.53005 1.72219 Alpha virt. eigenvalues -- 1.75101 1.75208 1.81916 1.84513 1.86544 Alpha virt. eigenvalues -- 1.87797 1.88278 1.88627 1.90845 1.91961 Alpha virt. eigenvalues -- 1.91961 1.96551 1.98390 1.99336 2.00142 Alpha virt. eigenvalues -- 2.03235 2.03445 2.05571 2.09451 2.17424 Alpha virt. eigenvalues -- 2.22575 2.25755 2.28494 2.29008 2.30488 Alpha virt. eigenvalues -- 2.32117 2.33402 2.37856 2.39453 2.41190 Alpha virt. eigenvalues -- 2.41263 2.42216 2.44733 2.46041 2.46861 Alpha virt. eigenvalues -- 2.50202 2.53527 2.56027 2.56850 2.59986 Alpha virt. eigenvalues -- 2.60621 2.61006 2.62497 2.62869 2.63573 Alpha virt. eigenvalues -- 2.70863 2.73506 2.73882 2.75808 2.81684 Alpha virt. eigenvalues -- 2.85037 2.97528 3.02960 3.08403 3.16287 Alpha virt. eigenvalues -- 3.17970 3.23859 3.24227 3.25508 3.27478 Alpha virt. eigenvalues -- 3.36099 3.41804 3.47835 3.48095 3.80302 Alpha virt. eigenvalues -- 3.90188 4.10616 4.13748 4.14982 4.15526 Alpha virt. eigenvalues -- 4.19434 4.34768 4.41301 4.50140 4.64319 Alpha virt. eigenvalues -- 4.92025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.855633 0.519078 -0.010419 -0.037745 -0.025088 0.496189 2 C 0.519078 5.021525 0.450844 -0.033163 -0.065913 -0.025088 3 C -0.010419 0.450844 4.725838 0.495767 -0.033163 -0.037745 4 C -0.037745 -0.033163 0.495767 4.725838 0.450844 -0.010419 5 C -0.025088 -0.065913 -0.033163 0.450844 5.021525 0.519078 6 C 0.496189 -0.025088 -0.037745 -0.010419 0.519078 4.855633 7 H 0.000162 -0.008852 -0.040090 0.004687 -0.000196 0.000016 8 H 0.365691 -0.034973 0.003005 0.001035 0.004289 -0.040317 9 H -0.043592 0.363726 -0.040090 0.004687 0.000592 0.004522 10 C 0.007912 -0.083703 0.450844 -0.033163 0.013502 -0.000490 11 C -0.000490 0.013502 -0.033163 0.450844 -0.083703 0.007912 12 H 0.004522 0.000592 0.004687 -0.040090 0.363726 -0.043592 13 H -0.040317 0.004289 0.001035 0.003005 -0.034973 0.365691 14 C 0.000055 -0.000490 -0.037745 -0.010419 0.007912 -0.000375 15 C -0.000375 0.007912 -0.010419 -0.037745 -0.000490 0.000055 16 H 0.000016 -0.000196 0.004687 -0.040090 -0.008852 0.000162 17 H 0.000000 0.000010 0.001035 0.003005 -0.000198 0.000003 18 H 0.000003 -0.000198 0.003005 0.001035 0.000010 0.000000 7 8 9 10 11 12 1 C 0.000162 0.365691 -0.043592 0.007912 -0.000490 0.004522 2 C -0.008852 -0.034973 0.363726 -0.083703 0.013502 0.000592 3 C -0.040090 0.003005 -0.040090 0.450844 -0.033163 0.004687 4 C 0.004687 0.001035 0.004687 -0.033163 0.450844 -0.040090 5 C -0.000196 0.004289 0.000592 0.013502 -0.083703 0.363726 6 C 0.000016 -0.040317 0.004522 -0.000490 0.007912 -0.043592 7 H 0.635306 -0.000011 0.006205 0.363726 0.000592 0.000003 8 H -0.000011 0.627785 -0.006045 -0.000198 0.000010 -0.000195 9 H 0.006205 -0.006045 0.635306 -0.008852 -0.000196 0.000020 10 C 0.363726 -0.000198 -0.008852 5.021525 -0.065913 -0.000196 11 C 0.000592 0.000010 -0.000196 -0.065913 5.021525 -0.008852 12 H 0.000003 -0.000195 0.000020 -0.000196 -0.008852 0.635306 13 H 0.000000 -0.005428 -0.000195 0.000010 -0.000198 -0.006045 14 C 0.004522 0.000000 0.000016 -0.025088 0.519078 0.000162 15 C -0.043592 0.000003 0.000162 0.519078 -0.025088 0.000016 16 H 0.000020 0.000000 0.000003 0.000592 0.363726 0.006205 17 H -0.000195 0.000000 0.000000 0.004289 -0.034973 -0.000011 18 H -0.006045 0.000000 -0.000011 -0.034973 0.004289 0.000000 13 14 15 16 17 18 1 C -0.040317 0.000055 -0.000375 0.000016 0.000000 0.000003 2 C 0.004289 -0.000490 0.007912 -0.000196 0.000010 -0.000198 3 C 0.001035 -0.037745 -0.010419 0.004687 0.001035 0.003005 4 C 0.003005 -0.010419 -0.037745 -0.040090 0.003005 0.001035 5 C -0.034973 0.007912 -0.000490 -0.008852 -0.000198 0.000010 6 C 0.365691 -0.000375 0.000055 0.000162 0.000003 0.000000 7 H 0.000000 0.004522 -0.043592 0.000020 -0.000195 -0.006045 8 H -0.005428 0.000000 0.000003 0.000000 0.000000 0.000000 9 H -0.000195 0.000016 0.000162 0.000003 0.000000 -0.000011 10 C 0.000010 -0.025088 0.519078 0.000592 0.004289 -0.034973 11 C -0.000198 0.519078 -0.025088 0.363726 -0.034973 0.004289 12 H -0.006045 0.000162 0.000016 0.006205 -0.000011 0.000000 13 H 0.627785 0.000003 0.000000 -0.000011 0.000000 0.000000 14 C 0.000003 4.855633 0.496189 -0.043592 0.365691 -0.040317 15 C 0.000000 0.496189 4.855633 0.004522 -0.040317 0.365691 16 H -0.000011 -0.043592 0.004522 0.635306 -0.006045 -0.000195 17 H 0.000000 0.365691 -0.040317 -0.006045 0.627785 -0.005428 18 H 0.000000 -0.040317 0.365691 -0.000195 -0.005428 0.627785 Mulliken charges: 1 1 C -0.091235 2 C -0.128901 3 C 0.102089 4 C 0.102089 5 C -0.128901 6 C -0.091235 7 H 0.083742 8 H 0.085350 9 H 0.083742 10 C -0.128901 11 C -0.128901 12 H 0.083742 13 H 0.085350 14 C -0.091235 15 C -0.091235 16 H 0.083742 17 H 0.085350 18 H 0.085350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005886 2 C -0.045159 3 C 0.102089 4 C 0.102089 5 C -0.045159 6 C -0.005886 10 C -0.045159 11 C -0.045159 14 C -0.005886 15 C -0.005886 APT charges: 1 1 C -0.020273 2 C -0.008132 3 C -0.006296 4 C -0.006296 5 C -0.008132 6 C -0.020273 7 H 0.016701 8 H 0.014852 9 H 0.016701 10 C -0.008132 11 C -0.008132 12 H 0.016701 13 H 0.014852 14 C -0.020273 15 C -0.020273 16 H 0.016701 17 H 0.014852 18 H 0.014852 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005421 2 C 0.008569 3 C -0.006296 4 C -0.006296 5 C 0.008569 6 C -0.005421 10 C 0.008569 11 C 0.008569 14 C -0.005421 15 C -0.005421 Electronic spatial extent (au): = 1291.3753 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= -62.1045 YY= -50.8090 ZZ= -51.1206 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4265 YY= 3.8690 ZZ= 3.5574 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 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= -64.3587 YYYY= -1080.9480 ZZZZ= -480.7929 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -230.3663 XXZZ= -106.9954 YYZZ= -264.6959 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.572748616064D+02 E-N=-1.807738167824D+03 KE= 3.821189466839D+02 Symmetry AG KE= 1.121213938063D+02 Symmetry B1G KE= 1.983790905298D+00 Symmetry B2G KE= 2.157794274872D+00 Symmetry B3G KE= 7.535169416117D+01 Symmetry AU KE= 2.365935467872D+00 Symmetry B1U KE= 1.067020128487D+02 Symmetry B2U KE= 7.732684789108D+01 Symmetry B3U KE= 4.109477328632D+00 Exact polarizability: 33.242 0.000 154.366 0.000 0.000 111.105 Approx polarizability: 52.196 0.000 266.631 0.000 0.000 199.308 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.1773 -2.4489 -1.8159 -0.0009 -0.0006 0.0005 Low frequencies --- 175.6667 189.5266 363.9601 Diagonal vibrational polarizability: 6.3315248 0.6176010 0.7301956 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 B3U AU B1U Frequencies -- 175.6667 189.5266 363.9601 Red. masses -- 4.1763 3.4408 3.8403 Frc consts -- 0.0759 0.0728 0.2997 IR Inten -- 1.4858 0.0000 1.2241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.00 0.00 0.15 0.00 0.00 0.00 0.05 -0.14 2 6 0.10 0.00 0.00 0.18 0.00 0.00 0.00 0.13 0.05 3 6 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 4 6 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 5 6 0.10 0.00 0.00 -0.18 0.00 0.00 0.00 -0.13 0.05 6 6 -0.19 0.00 0.00 -0.15 0.00 0.00 0.00 -0.05 -0.14 7 1 0.11 0.00 0.00 -0.33 0.00 0.00 0.00 -0.34 0.05 8 1 -0.41 0.00 0.00 0.29 0.00 0.00 0.00 0.10 -0.24 9 1 0.11 0.00 0.00 0.33 0.00 0.00 0.00 0.34 0.05 10 6 0.10 0.00 0.00 -0.18 0.00 0.00 0.00 -0.13 0.05 11 6 0.10 0.00 0.00 0.18 0.00 0.00 0.00 0.13 0.05 12 1 0.11 0.00 0.00 -0.33 0.00 0.00 0.00 -0.34 0.05 13 1 -0.41 0.00 0.00 -0.29 0.00 0.00 0.00 -0.10 -0.24 14 6 -0.19 0.00 0.00 0.15 0.00 0.00 0.00 0.05 -0.14 15 6 -0.19 0.00 0.00 -0.15 0.00 0.00 0.00 -0.05 -0.14 16 1 0.11 0.00 0.00 0.33 0.00 0.00 0.00 0.34 0.05 17 1 -0.41 0.00 0.00 0.29 0.00 0.00 0.00 0.10 -0.24 18 1 -0.41 0.00 0.00 -0.29 0.00 0.00 0.00 -0.10 -0.24 4 5 6 B1G B2G B3U Frequencies -- 396.4498 481.4909 491.0926 Red. masses -- 3.2310 3.3742 2.5536 Frc consts -- 0.2992 0.4609 0.3629 IR Inten -- 0.0000 0.0000 11.9914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.00 0.18 0.00 0.00 0.05 0.00 0.00 2 6 0.20 0.00 0.00 -0.07 0.00 0.00 -0.11 0.00 0.00 3 6 0.00 0.00 0.00 -0.18 0.00 0.00 0.20 0.00 0.00 4 6 0.00 0.00 0.00 0.18 0.00 0.00 0.20 0.00 0.00 5 6 0.20 0.00 0.00 0.07 0.00 0.00 -0.11 0.00 0.00 6 6 -0.10 0.00 0.00 -0.18 0.00 0.00 0.05 0.00 0.00 7 1 -0.40 0.00 0.00 -0.01 0.00 0.00 -0.46 0.00 0.00 8 1 -0.19 0.00 0.00 0.44 0.00 0.00 -0.07 0.00 0.00 9 1 0.40 0.00 0.00 -0.01 0.00 0.00 -0.46 0.00 0.00 10 6 -0.20 0.00 0.00 -0.07 0.00 0.00 -0.11 0.00 0.00 11 6 -0.20 0.00 0.00 0.07 0.00 0.00 -0.11 0.00 0.00 12 1 0.40 0.00 0.00 0.01 0.00 0.00 -0.46 0.00 0.00 13 1 -0.19 0.00 0.00 -0.44 0.00 0.00 -0.07 0.00 0.00 14 6 0.10 0.00 0.00 -0.18 0.00 0.00 0.05 0.00 0.00 15 6 0.10 0.00 0.00 0.18 0.00 0.00 0.05 0.00 0.00 16 1 -0.40 0.00 0.00 0.01 0.00 0.00 -0.46 0.00 0.00 17 1 0.19 0.00 0.00 -0.44 0.00 0.00 -0.07 0.00 0.00 18 1 0.19 0.00 0.00 0.44 0.00 0.00 -0.07 0.00 0.00 7 8 9 B3G AG AU Frequencies -- 517.4121 520.3835 633.7539 Red. masses -- 7.0980 6.6096 3.5901 Frc consts -- 1.1196 1.0546 0.8496 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.15 0.00 0.29 0.00 0.18 0.00 0.00 2 6 0.00 0.20 0.14 0.00 0.17 -0.12 -0.16 0.00 0.00 3 6 0.00 0.20 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 -0.20 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 -0.20 0.14 0.00 0.17 0.12 0.16 0.00 0.00 6 6 0.00 -0.19 0.15 0.00 0.29 0.00 -0.18 0.00 0.00 7 1 0.00 0.07 -0.14 0.00 -0.21 -0.12 0.22 0.00 0.00 8 1 0.00 0.29 -0.04 0.00 0.23 0.11 0.38 0.00 0.00 9 1 0.00 0.07 0.14 0.00 0.21 -0.12 -0.22 0.00 0.00 10 6 0.00 0.20 -0.14 0.00 -0.17 -0.12 0.16 0.00 0.00 11 6 0.00 -0.20 -0.14 0.00 -0.17 0.12 -0.16 0.00 0.00 12 1 0.00 -0.07 0.14 0.00 0.21 0.12 0.22 0.00 0.00 13 1 0.00 -0.29 -0.04 0.00 0.23 -0.11 -0.38 0.00 0.00 14 6 0.00 -0.19 -0.15 0.00 -0.29 0.00 0.18 0.00 0.00 15 6 0.00 0.19 -0.15 0.00 -0.29 0.00 -0.18 0.00 0.00 16 1 0.00 -0.07 -0.14 0.00 -0.21 0.12 -0.22 0.00 0.00 17 1 0.00 -0.29 0.04 0.00 -0.23 -0.11 0.38 0.00 0.00 18 1 0.00 0.29 0.04 0.00 -0.23 0.11 -0.38 0.00 0.00 10 11 12 B2U B1G AG Frequencies -- 634.8198 734.7703 776.0075 Red. masses -- 6.4460 1.1448 4.5509 Frc consts -- 1.5305 0.3641 1.6146 IR Inten -- 3.4396 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 -0.03 0.04 0.00 0.00 0.00 0.03 0.02 2 6 0.00 -0.04 -0.29 0.04 0.00 0.00 0.00 0.11 0.24 3 6 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.15 4 6 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 5 6 0.00 -0.04 0.29 0.04 0.00 0.00 0.00 0.11 -0.24 6 6 0.00 0.13 0.03 0.04 0.00 0.00 0.00 0.03 -0.02 7 1 0.00 -0.04 0.29 0.32 0.00 0.00 0.00 -0.26 0.24 8 1 0.00 0.00 0.20 -0.38 0.00 0.00 0.00 0.13 -0.15 9 1 0.00 -0.04 -0.29 -0.32 0.00 0.00 0.00 0.26 0.24 10 6 0.00 -0.04 0.29 -0.04 0.00 0.00 0.00 -0.11 0.24 11 6 0.00 -0.04 -0.29 -0.04 0.00 0.00 0.00 -0.11 -0.24 12 1 0.00 -0.04 0.29 -0.32 0.00 0.00 0.00 0.26 -0.24 13 1 0.00 0.00 -0.20 -0.38 0.00 0.00 0.00 0.13 0.15 14 6 0.00 0.13 -0.03 -0.04 0.00 0.00 0.00 -0.03 -0.02 15 6 0.00 0.13 0.03 -0.04 0.00 0.00 0.00 -0.03 0.02 16 1 0.00 -0.04 -0.29 0.32 0.00 0.00 0.00 -0.26 -0.24 17 1 0.00 0.00 0.20 0.38 0.00 0.00 0.00 -0.13 0.15 18 1 0.00 0.00 -0.20 0.38 0.00 0.00 0.00 -0.13 -0.15 13 14 15 B2G B3U B1U Frequencies -- 784.3017 803.6547 807.3598 Red. masses -- 3.1217 1.3607 5.3857 Frc consts -- 1.1314 0.5178 2.0684 IR Inten -- 0.0000 86.6370 0.3407 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.00 0.05 0.00 0.00 0.00 -0.25 -0.12 2 6 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 -0.12 0.05 3 6 0.25 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.11 4 6 -0.25 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.11 5 6 0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.12 0.05 6 6 -0.11 0.00 0.00 0.05 0.00 0.00 0.00 0.25 -0.12 7 1 -0.45 0.00 0.00 -0.22 0.00 0.00 0.00 -0.06 0.05 8 1 -0.04 0.00 0.00 -0.44 0.00 0.00 0.00 -0.37 0.09 9 1 -0.45 0.00 0.00 -0.22 0.00 0.00 0.00 0.06 0.05 10 6 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.12 0.05 11 6 0.05 0.00 0.00 0.05 0.00 0.00 0.00 -0.12 0.05 12 1 0.45 0.00 0.00 -0.22 0.00 0.00 0.00 -0.06 0.05 13 1 0.04 0.00 0.00 -0.44 0.00 0.00 0.00 0.37 0.09 14 6 -0.11 0.00 0.00 0.05 0.00 0.00 0.00 -0.25 -0.12 15 6 0.11 0.00 0.00 0.05 0.00 0.00 0.00 0.25 -0.12 16 1 0.45 0.00 0.00 -0.22 0.00 0.00 0.00 0.06 0.05 17 1 0.04 0.00 0.00 -0.44 0.00 0.00 0.00 -0.37 0.09 18 1 -0.04 0.00 0.00 -0.44 0.00 0.00 0.00 0.37 0.09 16 17 18 AU B2G B3G Frequencies -- 852.8537 898.9171 947.9109 Red. masses -- 1.2654 1.7247 5.1836 Frc consts -- 0.5423 0.8211 2.7442 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.04 0.00 0.00 0.00 -0.14 -0.12 2 6 0.06 0.00 0.00 -0.09 0.00 0.00 0.00 0.02 0.24 3 6 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.06 0.00 4 6 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 -0.06 0.00 5 6 -0.06 0.00 0.00 0.09 0.00 0.00 0.00 -0.02 0.24 6 6 -0.05 0.00 0.00 0.04 0.00 0.00 0.00 0.14 -0.12 7 1 0.43 0.00 0.00 0.37 0.00 0.00 0.00 0.23 -0.24 8 1 -0.25 0.00 0.00 0.31 0.00 0.00 0.00 -0.11 -0.18 9 1 -0.43 0.00 0.00 0.37 0.00 0.00 0.00 0.23 0.24 10 6 -0.06 0.00 0.00 -0.09 0.00 0.00 0.00 0.02 -0.24 11 6 0.06 0.00 0.00 0.09 0.00 0.00 0.00 -0.02 -0.24 12 1 0.43 0.00 0.00 -0.37 0.00 0.00 0.00 -0.23 0.24 13 1 0.25 0.00 0.00 -0.31 0.00 0.00 0.00 0.11 -0.18 14 6 0.05 0.00 0.00 0.04 0.00 0.00 0.00 0.14 0.12 15 6 -0.05 0.00 0.00 -0.04 0.00 0.00 0.00 -0.14 0.12 16 1 -0.43 0.00 0.00 -0.37 0.00 0.00 0.00 -0.23 -0.24 17 1 -0.25 0.00 0.00 -0.31 0.00 0.00 0.00 0.11 0.18 18 1 0.25 0.00 0.00 0.31 0.00 0.00 0.00 -0.11 0.18 19 20 21 B1G B3U AU Frequencies -- 951.4441 967.9463 989.0826 Red. masses -- 1.3000 1.3737 1.2631 Frc consts -- 0.6934 0.7583 0.7280 IR Inten -- 0.0000 3.0559 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 2 6 -0.06 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 3 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 5 6 -0.06 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 6 6 0.05 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 7 1 -0.36 0.00 0.00 -0.40 0.00 0.00 0.28 0.00 0.00 8 1 -0.33 0.00 0.00 0.28 0.00 0.00 0.41 0.00 0.00 9 1 0.36 0.00 0.00 -0.40 0.00 0.00 -0.28 0.00 0.00 10 6 0.06 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 11 6 0.06 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 12 1 0.36 0.00 0.00 -0.40 0.00 0.00 0.28 0.00 0.00 13 1 -0.33 0.00 0.00 0.28 0.00 0.00 -0.41 0.00 0.00 14 6 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 15 6 -0.05 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 16 1 -0.36 0.00 0.00 -0.40 0.00 0.00 -0.28 0.00 0.00 17 1 0.33 0.00 0.00 0.28 0.00 0.00 0.41 0.00 0.00 18 1 0.33 0.00 0.00 0.28 0.00 0.00 -0.41 0.00 0.00 22 23 24 B2G B2U AG Frequencies -- 997.0275 1042.8453 1053.4101 Red. masses -- 1.2829 2.6067 2.1174 Frc consts -- 0.7514 1.6702 1.3843 IR Inten -- 0.0000 4.7858 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.00 0.10 0.13 0.00 -0.07 -0.12 2 6 -0.05 0.00 0.00 0.00 -0.04 0.07 0.00 0.05 -0.06 3 6 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.04 4 6 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 -0.04 5 6 0.05 0.00 0.00 0.00 -0.04 -0.07 0.00 0.05 0.06 6 6 -0.06 0.00 0.00 0.00 0.10 -0.13 0.00 -0.07 0.12 7 1 0.29 0.00 0.00 0.00 -0.32 -0.08 0.00 -0.39 -0.07 8 1 -0.40 0.00 0.00 0.00 0.01 0.32 0.00 0.00 -0.26 9 1 0.29 0.00 0.00 0.00 -0.32 0.08 0.00 0.39 -0.07 10 6 -0.05 0.00 0.00 0.00 -0.04 -0.07 0.00 -0.05 -0.06 11 6 0.05 0.00 0.00 0.00 -0.04 0.07 0.00 -0.05 0.06 12 1 -0.29 0.00 0.00 0.00 -0.32 -0.08 0.00 0.39 0.07 13 1 0.40 0.00 0.00 0.00 0.01 -0.32 0.00 0.00 0.26 14 6 -0.06 0.00 0.00 0.00 0.10 0.13 0.00 0.07 0.12 15 6 0.06 0.00 0.00 0.00 0.10 -0.13 0.00 0.07 -0.12 16 1 -0.29 0.00 0.00 0.00 -0.32 0.08 0.00 -0.39 0.07 17 1 0.40 0.00 0.00 0.00 0.01 0.32 0.00 0.00 0.26 18 1 -0.40 0.00 0.00 0.00 0.01 -0.32 0.00 0.00 -0.26 25 26 27 B1U B3G B2U Frequencies -- 1154.2053 1177.0585 1178.0824 Red. masses -- 1.7170 1.2669 1.2241 Frc consts -- 1.3476 1.0341 1.0010 IR Inten -- 3.3110 0.0000 0.7330 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.04 -0.02 0.00 -0.03 0.04 2 6 0.00 -0.02 0.10 0.00 -0.05 0.03 0.00 0.04 0.00 3 6 0.00 0.00 -0.08 0.00 -0.04 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 -0.08 0.00 0.04 0.00 0.00 -0.05 0.00 5 6 0.00 0.02 0.10 0.00 0.05 0.03 0.00 0.04 0.00 6 6 0.00 0.00 -0.04 0.00 -0.04 -0.02 0.00 -0.03 -0.04 7 1 0.00 0.26 0.11 0.00 -0.32 -0.04 0.00 0.36 -0.01 8 1 0.00 0.18 -0.35 0.00 0.21 -0.32 0.00 -0.17 0.29 9 1 0.00 -0.26 0.11 0.00 -0.32 0.04 0.00 0.36 0.01 10 6 0.00 0.02 0.10 0.00 -0.05 -0.03 0.00 0.04 0.00 11 6 0.00 -0.02 0.10 0.00 0.05 -0.03 0.00 0.04 0.00 12 1 0.00 0.26 0.11 0.00 0.32 0.04 0.00 0.36 -0.01 13 1 0.00 -0.18 -0.35 0.00 -0.21 -0.32 0.00 -0.17 -0.29 14 6 0.00 0.00 -0.04 0.00 -0.04 0.02 0.00 -0.03 0.04 15 6 0.00 0.00 -0.04 0.00 0.04 0.02 0.00 -0.03 -0.04 16 1 0.00 -0.26 0.11 0.00 0.32 -0.04 0.00 0.36 0.01 17 1 0.00 0.18 -0.35 0.00 -0.21 0.32 0.00 -0.17 0.29 18 1 0.00 -0.18 -0.35 0.00 0.21 0.32 0.00 -0.17 -0.29 28 29 30 AG B2U B3G Frequencies -- 1189.0626 1240.8429 1272.6931 Red. masses -- 1.0746 2.0601 1.5760 Frc consts -- 0.8952 1.8688 1.5041 IR Inten -- 0.0000 1.0932 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.00 -0.04 -0.02 0.00 -0.03 -0.03 2 6 0.00 0.00 0.01 0.00 -0.03 -0.05 0.00 0.02 -0.01 3 6 0.00 0.00 -0.04 0.00 0.20 0.00 0.00 0.14 0.00 4 6 0.00 0.00 0.04 0.00 0.20 0.00 0.00 -0.14 0.00 5 6 0.00 0.00 -0.01 0.00 -0.03 0.05 0.00 -0.02 -0.01 6 6 0.00 0.01 0.02 0.00 -0.04 0.02 0.00 0.03 -0.03 7 1 0.00 0.25 0.01 0.00 -0.21 0.05 0.00 -0.44 0.02 8 1 0.00 0.22 -0.37 0.00 -0.25 0.34 0.00 -0.14 0.15 9 1 0.00 -0.25 0.01 0.00 -0.21 -0.05 0.00 -0.44 -0.02 10 6 0.00 0.00 0.01 0.00 -0.03 0.05 0.00 0.02 0.01 11 6 0.00 0.00 -0.01 0.00 -0.03 -0.05 0.00 -0.02 0.01 12 1 0.00 -0.25 -0.01 0.00 -0.21 0.05 0.00 0.44 -0.02 13 1 0.00 0.22 0.37 0.00 -0.25 -0.34 0.00 0.14 0.15 14 6 0.00 -0.01 0.02 0.00 -0.04 -0.02 0.00 0.03 0.03 15 6 0.00 -0.01 -0.02 0.00 -0.04 0.02 0.00 -0.03 0.03 16 1 0.00 0.25 -0.01 0.00 -0.21 -0.05 0.00 0.44 0.02 17 1 0.00 -0.22 0.37 0.00 -0.25 0.34 0.00 0.14 -0.15 18 1 0.00 -0.22 -0.37 0.00 -0.25 -0.34 0.00 -0.14 -0.15 31 32 33 B1U B2U AG Frequencies -- 1291.7249 1407.8498 1415.4903 Red. masses -- 1.7892 3.6839 8.3109 Frc consts -- 1.7590 4.3020 9.8110 IR Inten -- 7.6332 1.1241 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.11 0.11 0.00 0.12 -0.15 2 6 0.00 -0.03 -0.06 0.00 0.18 -0.07 0.00 -0.18 -0.03 3 6 0.00 0.00 0.16 0.00 -0.05 0.00 0.00 0.00 0.44 4 6 0.00 0.00 0.16 0.00 -0.05 0.00 0.00 0.00 -0.44 5 6 0.00 0.03 -0.06 0.00 0.18 0.07 0.00 -0.18 0.03 6 6 0.00 -0.03 -0.01 0.00 -0.11 -0.11 0.00 0.12 0.15 7 1 0.00 0.48 -0.06 0.00 -0.42 0.08 0.00 0.28 -0.02 8 1 0.00 0.04 -0.03 0.00 -0.01 -0.10 0.00 0.00 0.06 9 1 0.00 -0.48 -0.06 0.00 -0.42 -0.08 0.00 -0.28 -0.02 10 6 0.00 0.03 -0.06 0.00 0.18 0.07 0.00 0.18 -0.03 11 6 0.00 -0.03 -0.06 0.00 0.18 -0.07 0.00 0.18 0.03 12 1 0.00 0.48 -0.06 0.00 -0.42 0.08 0.00 -0.28 0.02 13 1 0.00 -0.04 -0.03 0.00 -0.01 0.10 0.00 0.00 -0.06 14 6 0.00 0.03 -0.01 0.00 -0.11 0.11 0.00 -0.12 0.15 15 6 0.00 -0.03 -0.01 0.00 -0.11 -0.11 0.00 -0.12 -0.15 16 1 0.00 -0.48 -0.06 0.00 -0.42 -0.08 0.00 0.28 0.02 17 1 0.00 0.04 -0.03 0.00 -0.01 -0.10 0.00 0.00 -0.06 18 1 0.00 -0.04 -0.03 0.00 -0.01 0.10 0.00 0.00 0.06 34 35 36 B1U B3G AG Frequencies -- 1424.6990 1500.9794 1502.5510 Red. masses -- 1.6132 2.4297 1.9414 Frc consts -- 1.9292 3.2252 2.5824 IR Inten -- 3.2801 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.06 0.00 -0.10 0.08 0.00 -0.03 -0.08 2 6 0.00 -0.08 -0.05 0.00 -0.02 -0.06 0.00 0.12 0.01 3 6 0.00 0.00 0.05 0.00 0.15 0.00 0.00 0.00 0.02 4 6 0.00 0.00 0.05 0.00 -0.15 0.00 0.00 0.00 -0.02 5 6 0.00 0.08 -0.05 0.00 0.02 -0.06 0.00 0.12 -0.01 6 6 0.00 0.02 0.06 0.00 0.10 0.08 0.00 -0.03 0.08 7 1 0.00 -0.25 -0.06 0.00 0.14 0.08 0.00 0.40 0.01 8 1 0.00 0.21 -0.35 0.00 0.17 -0.41 0.00 -0.19 0.18 9 1 0.00 0.25 -0.06 0.00 0.14 -0.08 0.00 -0.40 0.01 10 6 0.00 0.08 -0.05 0.00 -0.02 0.06 0.00 -0.12 0.01 11 6 0.00 -0.08 -0.05 0.00 0.02 0.06 0.00 -0.12 -0.01 12 1 0.00 -0.25 -0.06 0.00 -0.14 -0.08 0.00 -0.40 -0.01 13 1 0.00 -0.21 -0.35 0.00 -0.17 -0.41 0.00 -0.19 -0.18 14 6 0.00 -0.02 0.06 0.00 0.10 -0.08 0.00 0.03 0.08 15 6 0.00 0.02 0.06 0.00 -0.10 -0.08 0.00 0.03 -0.08 16 1 0.00 0.25 -0.06 0.00 -0.14 0.08 0.00 0.40 -0.01 17 1 0.00 0.21 -0.35 0.00 -0.17 0.41 0.00 0.19 -0.18 18 1 0.00 -0.21 -0.35 0.00 0.17 0.41 0.00 0.19 0.18 37 38 39 B2U AG B1U Frequencies -- 1562.3234 1628.1074 1655.5738 Red. masses -- 3.3007 6.8526 4.9485 Frc consts -- 4.7468 10.7022 7.9914 IR Inten -- 7.3517 0.0000 4.7332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.17 0.00 0.11 -0.23 0.00 0.18 -0.10 2 6 0.00 -0.08 -0.07 0.00 -0.11 0.13 0.00 -0.21 0.06 3 6 0.00 0.13 0.00 0.00 0.00 -0.27 0.00 0.00 0.01 4 6 0.00 0.13 0.00 0.00 0.00 0.27 0.00 0.00 0.01 5 6 0.00 -0.08 0.07 0.00 -0.11 -0.13 0.00 0.21 0.06 6 6 0.00 -0.03 -0.17 0.00 0.11 0.23 0.00 -0.18 -0.10 7 1 0.00 0.29 0.08 0.00 -0.17 0.15 0.00 -0.24 0.08 8 1 0.00 0.22 -0.24 0.00 -0.14 0.22 0.00 -0.03 0.31 9 1 0.00 0.29 -0.08 0.00 0.17 0.15 0.00 0.24 0.08 10 6 0.00 -0.08 0.07 0.00 0.11 0.13 0.00 0.21 0.06 11 6 0.00 -0.08 -0.07 0.00 0.11 -0.13 0.00 -0.21 0.06 12 1 0.00 0.29 0.08 0.00 0.17 -0.15 0.00 -0.24 0.08 13 1 0.00 0.22 0.24 0.00 -0.14 -0.22 0.00 0.03 0.31 14 6 0.00 -0.03 0.17 0.00 -0.11 0.23 0.00 0.18 -0.10 15 6 0.00 -0.03 -0.17 0.00 -0.11 -0.23 0.00 -0.18 -0.10 16 1 0.00 0.29 -0.08 0.00 -0.17 -0.15 0.00 0.24 0.08 17 1 0.00 0.22 -0.24 0.00 0.14 -0.22 0.00 -0.03 0.31 18 1 0.00 0.22 0.24 0.00 0.14 0.22 0.00 0.03 0.31 40 41 42 B3G B3G B1U Frequencies -- 1685.8835 3171.9444 3173.7643 Red. masses -- 6.0599 1.0856 1.0854 Frc consts -- 10.1478 6.4355 6.4418 IR Inten -- 0.0000 0.0000 7.4337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 -0.07 0.00 -0.02 -0.01 0.00 0.02 0.01 2 6 0.00 -0.24 0.03 0.00 0.00 0.04 0.00 0.00 -0.03 3 6 0.00 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.24 0.03 0.00 0.00 0.04 0.00 0.00 -0.03 6 6 0.00 -0.14 -0.07 0.00 0.02 -0.01 0.00 -0.02 0.01 7 1 0.00 0.31 -0.04 0.00 0.00 0.41 0.00 0.00 0.38 8 1 0.00 0.01 0.20 0.00 0.24 0.14 0.00 -0.28 -0.16 9 1 0.00 0.31 0.04 0.00 0.00 -0.41 0.00 0.00 0.38 10 6 0.00 -0.24 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.03 11 6 0.00 0.24 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.03 12 1 0.00 -0.31 0.04 0.00 0.00 -0.41 0.00 0.00 0.38 13 1 0.00 -0.01 0.20 0.00 -0.24 0.14 0.00 0.28 -0.16 14 6 0.00 -0.14 0.07 0.00 0.02 0.01 0.00 0.02 0.01 15 6 0.00 0.14 0.07 0.00 -0.02 0.01 0.00 -0.02 0.01 16 1 0.00 -0.31 -0.04 0.00 0.00 0.41 0.00 0.00 0.38 17 1 0.00 -0.01 -0.20 0.00 -0.24 -0.14 0.00 -0.28 -0.16 18 1 0.00 0.01 -0.20 0.00 0.24 -0.14 0.00 0.28 -0.16 43 44 45 B2U AG B3G Frequencies -- 3175.5879 3179.1001 3190.4717 Red. masses -- 1.0886 1.0879 1.0935 Frc consts -- 6.4681 6.4784 6.5579 IR Inten -- 0.7242 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.03 -0.02 2 6 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 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 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 6 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.03 -0.02 7 1 0.00 0.00 0.47 0.00 0.00 0.46 0.00 0.00 -0.28 8 1 0.00 0.15 0.09 0.00 -0.17 -0.10 0.00 0.36 0.20 9 1 0.00 0.00 -0.47 0.00 0.00 0.46 0.00 0.00 0.28 10 6 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 11 6 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.03 12 1 0.00 0.00 0.47 0.00 0.00 -0.46 0.00 0.00 0.28 13 1 0.00 0.15 -0.09 0.00 -0.17 0.10 0.00 -0.36 0.20 14 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.03 0.02 15 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.03 0.02 16 1 0.00 0.00 -0.47 0.00 0.00 -0.46 0.00 0.00 -0.28 17 1 0.00 0.15 0.09 0.00 0.17 0.10 0.00 -0.36 -0.20 18 1 0.00 0.15 -0.09 0.00 0.17 -0.10 0.00 0.36 -0.20 46 47 48 B1U B2U AG Frequencies -- 3191.6669 3203.5665 3204.7486 Red. masses -- 1.0936 1.0978 1.0974 Frc consts -- 6.5637 6.6379 6.6408 IR Inten -- 63.4526 52.5950 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.04 0.02 0.00 -0.04 -0.02 2 6 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.02 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 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.02 6 6 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 -0.04 0.02 7 1 0.00 0.00 -0.32 0.00 0.00 0.17 0.00 0.00 0.20 8 1 0.00 -0.33 -0.19 0.00 -0.41 -0.23 0.00 0.40 0.23 9 1 0.00 0.00 -0.32 0.00 0.00 -0.17 0.00 0.00 0.20 10 6 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.02 11 6 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.02 12 1 0.00 0.00 -0.32 0.00 0.00 0.17 0.00 0.00 -0.20 13 1 0.00 0.33 -0.19 0.00 -0.41 0.23 0.00 0.40 -0.23 14 6 0.00 0.03 0.01 0.00 0.04 0.02 0.00 0.04 0.02 15 6 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 0.04 -0.02 16 1 0.00 0.00 -0.32 0.00 0.00 -0.17 0.00 0.00 -0.20 17 1 0.00 -0.33 -0.19 0.00 -0.41 -0.23 0.00 -0.40 -0.23 18 1 0.00 0.33 -0.19 0.00 -0.41 0.23 0.00 -0.40 0.23 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 128.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 578.729121466.780062045.50918 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14966 0.05905 0.04234 Rotational constants (GHZ): 3.11846 1.23041 0.88229 Zero-point vibrational energy 387530.6 (Joules/Mol) 92.62205 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 252.74 272.69 523.66 570.40 692.76 (Kelvin) 706.57 744.44 748.71 911.83 913.36 1057.17 1116.50 1128.43 1156.28 1161.61 1227.06 1293.34 1363.83 1368.91 1392.66 1423.07 1434.50 1500.42 1515.62 1660.64 1693.52 1695.00 1710.79 1785.29 1831.12 1858.50 2025.58 2036.57 2049.82 2159.57 2161.83 2247.83 2342.48 2382.00 2425.61 4563.71 4566.33 4568.96 4574.01 4590.37 4592.09 4609.21 4610.91 Zero-point correction= 0.147603 (Hartree/Particle) Thermal correction to Energy= 0.154408 Thermal correction to Enthalpy= 0.155353 Thermal correction to Gibbs Free Energy= 0.117712 Sum of electronic and zero-point Energies= -385.757761 Sum of electronic and thermal Energies= -385.750955 Sum of electronic and thermal Enthalpies= -385.750011 Sum of electronic and thermal Free Energies= -385.787651 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.893 28.826 79.221 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.455 Rotational 0.889 2.981 26.187 Vibrational 95.115 22.865 12.579 Vibration 1 0.628 1.872 2.374 Vibration 2 0.633 1.854 2.232 Vibration 3 0.737 1.546 1.105 Vibration 4 0.763 1.478 0.976 Vibration 5 0.838 1.291 0.706 Vibration 6 0.847 1.270 0.681 Vibration 7 0.872 1.211 0.616 Vibration 8 0.875 1.205 0.609 Q Log10(Q) Ln(Q) Total Bot 0.718206D-54 -54.143751 -124.670593 Total V=0 0.560533D+14 13.748601 31.657324 Vib (Bot) 0.106919D-66 -66.970947 -154.206303 Vib (Bot) 1 0.114505D+01 0.058826 0.135451 Vib (Bot) 2 0.105618D+01 0.023739 0.054661 Vib (Bot) 3 0.502268D+00 -0.299064 -0.688621 Vib (Bot) 4 0.450746D+00 -0.346068 -0.796851 Vib (Bot) 5 0.346907D+00 -0.459787 -1.058698 Vib (Bot) 6 0.337305D+00 -0.471978 -1.086769 Vib (Bot) 7 0.312703D+00 -0.504867 -1.162500 Vib (Bot) 8 0.310073D+00 -0.508535 -1.170946 Vib (V=0) 0.834459D+01 0.921405 2.121613 Vib (V=0) 1 0.174946D+01 0.242904 0.559306 Vib (V=0) 2 0.166856D+01 0.222341 0.511958 Vib (V=0) 3 0.120871D+01 0.082323 0.189556 Vib (V=0) 4 0.117318D+01 0.069365 0.159719 Vib (V=0) 5 0.110856D+01 0.044759 0.103061 Vib (V=0) 6 0.110314D+01 0.042630 0.098158 Vib (V=0) 7 0.108973D+01 0.037320 0.085932 Vib (V=0) 8 0.108834D+01 0.036765 0.084655 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.569625D+08 7.755589 17.857903 Rotational 0.117925D+06 5.071607 11.677807 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000002256 -0.000004430 2 6 0.000000000 -0.000004135 0.000005833 3 6 0.000000000 0.000000000 -0.000009992 4 6 0.000000000 0.000000000 0.000009992 5 6 0.000000000 -0.000004135 -0.000005833 6 6 0.000000000 0.000002256 0.000004430 7 1 0.000000000 -0.000002076 -0.000002498 8 1 0.000000000 0.000000520 0.000000078 9 1 0.000000000 0.000002076 -0.000002498 10 6 0.000000000 0.000004135 0.000005833 11 6 0.000000000 0.000004135 -0.000005833 12 1 0.000000000 0.000002076 0.000002498 13 1 0.000000000 0.000000520 -0.000000078 14 6 0.000000000 -0.000002256 0.000004430 15 6 0.000000000 -0.000002256 -0.000004430 16 1 0.000000000 -0.000002076 0.000002498 17 1 0.000000000 -0.000000520 -0.000000078 18 1 0.000000000 -0.000000520 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009992 RMS 0.000003181 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 --- 0.00429 0.00473 0.01427 0.01718 0.02105 Eigenvalues --- 0.02124 0.02806 0.04224 0.04327 0.05236 Eigenvalues --- 0.05336 0.05440 0.05752 0.06421 0.06476 Eigenvalues --- 0.06765 0.08318 0.09193 0.10451 0.10803 Eigenvalues --- 0.13573 0.14619 0.14655 0.16626 0.19368 Eigenvalues --- 0.21467 0.22070 0.24463 0.27196 0.27481 Eigenvalues --- 0.31564 0.37350 0.50148 0.50747 0.63471 Eigenvalues --- 0.72264 0.73714 0.78780 0.89583 0.89968 Eigenvalues --- 1.03448 1.06889 1.08450 1.09377 1.15103 Eigenvalues --- 1.27115 1.30730 1.30777 Angle between quadratic step and forces= 65.44 degrees. ClnCor: largest displacement from symmetrization is 7.29D-13 for atom 18. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.26D-29 for atom 4. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 4.59799 0.00000 0.00000 0.00000 0.00000 4.59800 Z1 1.33859 0.00000 0.00000 0.00000 0.00000 1.33858 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.35214 0.00000 0.00000 0.00000 0.00000 2.35214 Z2 2.65025 0.00001 0.00000 0.00000 0.00000 2.65026 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 1.35464 -0.00001 0.00000 -0.00001 -0.00001 1.35463 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -1.35464 0.00001 0.00000 0.00001 0.00001 -1.35463 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 2.35214 0.00000 0.00000 0.00000 0.00000 2.35214 Z5 -2.65025 -0.00001 0.00000 0.00000 0.00000 -2.65026 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 4.59799 0.00000 0.00000 0.00000 0.00000 4.59800 Z6 -1.33859 0.00000 0.00000 0.00000 0.00000 -1.33858 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -2.34737 0.00000 0.00000 -0.00003 -0.00003 -2.34741 Z7 4.70445 0.00000 0.00000 -0.00001 -0.00001 4.70444 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 6.38227 0.00000 0.00000 0.00001 0.00001 6.38227 Z8 2.35281 0.00000 0.00000 0.00000 0.00000 2.35280 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 2.34737 0.00000 0.00000 0.00003 0.00003 2.34741 Z9 4.70445 0.00000 0.00000 -0.00001 -0.00001 4.70444 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 -2.35214 0.00000 0.00000 0.00000 0.00000 -2.35214 Z10 2.65025 0.00001 0.00000 0.00000 0.00000 2.65026 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 -2.35214 0.00000 0.00000 0.00000 0.00000 -2.35214 Z11 -2.65025 -0.00001 0.00000 0.00000 0.00000 -2.65026 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 2.34737 0.00000 0.00000 0.00003 0.00003 2.34741 Z12 -4.70445 0.00000 0.00000 0.00001 0.00001 -4.70444 X13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y13 6.38227 0.00000 0.00000 0.00001 0.00001 6.38227 Z13 -2.35281 0.00000 0.00000 0.00000 0.00000 -2.35280 X14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y14 -4.59799 0.00000 0.00000 0.00000 0.00000 -4.59800 Z14 -1.33859 0.00000 0.00000 0.00000 0.00000 -1.33858 X15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y15 -4.59799 0.00000 0.00000 0.00000 0.00000 -4.59800 Z15 1.33859 0.00000 0.00000 0.00000 0.00000 1.33858 X16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y16 -2.34737 0.00000 0.00000 -0.00003 -0.00003 -2.34741 Z16 -4.70445 0.00000 0.00000 0.00001 0.00001 -4.70444 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 -6.38227 0.00000 0.00000 -0.00001 -0.00001 -6.38227 Z17 -2.35281 0.00000 0.00000 0.00000 0.00000 -2.35280 X18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y18 -6.38227 0.00000 0.00000 -0.00001 -0.00001 -6.38227 Z18 2.35281 0.00000 0.00000 0.00000 0.00000 2.35280 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-3.343540D-10 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Mon Dec 15 12:49:27 2014.