Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87816/Gau-9264.inp" -scrdir="/home/scan-user-1/run/87816/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9265. 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 11-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6487819.cx1b/rwf ------------------------------------------------------------------ # freq b3lyp/6-31g(d) geom=connectivity int=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=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6836 2.33619 -0.66946 C 0.03885 1.11736 -1.29701 C 0.03885 1.11736 1.29701 C 0.6836 2.33619 0.66946 H 1.09151 3.13827 -1.27846 H 1.09151 3.13827 1.27846 H 0.06433 1.13289 2.38931 H 0.06433 1.13289 -2.38931 C -1.42506 1.03788 0.77771 H -1.91357 0.14089 1.1756 H -1.98256 1.89498 1.16694 C -1.42506 1.03788 -0.77771 H -1.91357 0.14089 -1.1756 H -1.98256 1.89498 -1.16694 O -0.16365 -2.15141 0. C 0.82819 -0.12354 0.76987 C 0.82819 -0.12354 -0.76987 H 1.83742 -0.11071 1.19296 H 1.83742 -0.11071 -1.19296 C 0.18416 -1.44762 -1.1506 O -0.03762 -1.88903 -2.24158 C 0.18416 -1.44762 1.1506 O -0.03762 -1.88903 2.24158 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 0.683598 2.336189 -0.669455 2 6 0 0.038846 1.117358 -1.297012 3 6 0 0.038846 1.117358 1.297012 4 6 0 0.683598 2.336189 0.669455 5 1 0 1.091508 3.138273 -1.278462 6 1 0 1.091508 3.138273 1.278462 7 1 0 0.064333 1.132892 2.389308 8 1 0 0.064333 1.132892 -2.389308 9 6 0 -1.425061 1.037877 0.777712 10 1 0 -1.913569 0.140891 1.175601 11 1 0 -1.982564 1.894980 1.166936 12 6 0 -1.425061 1.037877 -0.777712 13 1 0 -1.913569 0.140891 -1.175601 14 1 0 -1.982564 1.894980 -1.166936 15 8 0 -0.163647 -2.151406 0.000000 16 6 0 0.828189 -0.123538 0.769866 17 6 0 0.828189 -0.123538 -0.769866 18 1 0 1.837423 -0.110713 1.192959 19 1 0 1.837423 -0.110713 -1.192959 20 6 0 0.184163 -1.447624 -1.150597 21 8 0 -0.037619 -1.889034 -2.241577 22 6 0 0.184163 -1.447624 1.150597 23 8 0 -0.037619 -1.889034 2.241577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514953 0.000000 3 C 2.401717 2.594024 0.000000 4 C 1.338910 2.401717 1.514953 0.000000 5 H 1.086563 2.278714 3.438788 2.145719 0.000000 6 H 2.145719 3.438788 2.278714 1.086563 2.556924 7 H 3.344764 3.686441 1.092704 2.188449 4.304553 8 H 2.188449 1.092704 3.686441 3.344764 2.512095 9 C 2.868161 2.540437 1.555318 2.478664 3.869449 10 H 3.868959 3.298367 2.186356 3.438138 4.902776 11 H 3.267326 3.280523 2.169727 2.747831 4.120154 12 C 2.478664 1.555318 2.540437 2.868161 3.315951 13 H 3.438138 2.186356 3.298367 3.868959 4.245629 14 H 2.747831 2.169727 3.280523 3.267326 3.317851 15 O 4.615680 3.522508 3.522508 4.615680 5.584853 16 C 2.853561 2.536705 1.562296 2.466018 3.860621 17 C 2.466018 1.562296 2.536705 2.853561 3.311709 18 H 3.284391 3.308020 2.180336 2.755485 4.149725 19 H 2.755485 2.180336 3.308020 3.284391 3.334608 20 C 3.846839 2.573264 3.548385 4.228388 4.676545 21 O 4.565548 3.152212 4.643905 5.181387 5.241787 22 C 4.228388 3.548385 2.573264 3.846839 5.268212 23 O 5.181387 4.643905 3.152212 4.565548 6.240146 6 7 8 9 10 6 H 0.000000 7 H 2.512095 0.000000 8 H 4.304553 4.778616 0.000000 9 C 3.315951 2.196489 3.501048 0.000000 10 H 4.245629 2.523737 4.195800 1.096148 0.000000 11 H 3.317851 2.502950 4.173420 1.094043 1.755467 12 C 3.869449 3.501048 2.196489 1.555424 2.204236 13 H 4.902776 4.195800 2.523737 2.204236 2.351202 14 H 4.120154 4.173420 2.502950 2.197064 2.927297 15 O 5.584853 4.067847 4.067847 3.516750 3.114304 16 C 3.311709 2.187392 3.484605 2.534972 2.784202 17 C 3.860621 3.484605 2.187392 2.970020 3.372240 18 H 3.334608 2.474197 4.186053 3.483603 3.759461 19 H 4.149725 4.186053 2.474197 3.980779 4.443346 20 C 5.268212 4.382277 2.864931 3.533510 3.512130 21 O 6.240146 5.530599 3.027252 4.428082 4.395098 22 C 4.676545 2.864931 4.382277 2.984353 2.631442 23 O 5.241787 3.027252 5.530599 3.554533 2.962446 11 12 13 14 15 11 H 0.000000 12 C 2.197064 0.000000 13 H 2.927297 1.096148 0.000000 14 H 2.333872 1.094043 1.755467 0.000000 15 O 4.587313 3.516750 3.114304 4.587313 0.000000 16 C 3.483161 2.970020 3.372240 3.965596 2.385096 17 C 3.965596 2.534972 2.784202 3.483161 2.385096 18 H 4.314601 3.980779 4.443346 4.917744 3.097073 19 H 4.917744 3.483603 3.759461 4.314601 3.097073 20 C 4.608543 2.984353 2.631442 3.983463 1.392894 21 O 5.451563 3.554533 2.962446 4.388214 2.260396 22 C 3.983463 3.533510 3.512130 4.608543 1.392894 23 O 4.388214 4.428082 4.395098 5.451563 2.260396 16 17 18 19 20 16 C 0.000000 17 C 1.539732 0.000000 18 H 1.094406 2.207125 0.000000 19 H 2.207125 1.094406 2.385918 0.000000 20 C 2.419949 1.520832 3.164309 2.126592 0.000000 21 O 3.596580 2.456122 4.298168 2.788872 1.197609 22 C 1.520832 2.419949 2.126592 3.164309 2.301194 23 O 2.456122 3.596580 2.788872 4.298168 3.427955 21 22 23 21 O 0.000000 22 C 3.427955 0.000000 23 O 4.483154 1.197609 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683598 2.336189 0.669455 2 6 0 -0.038846 1.117358 1.297012 3 6 0 -0.038846 1.117358 -1.297012 4 6 0 -0.683598 2.336189 -0.669455 5 1 0 -1.091508 3.138273 1.278462 6 1 0 -1.091508 3.138273 -1.278462 7 1 0 -0.064333 1.132892 -2.389308 8 1 0 -0.064333 1.132892 2.389308 9 6 0 1.425061 1.037877 -0.777712 10 1 0 1.913569 0.140891 -1.175601 11 1 0 1.982564 1.894980 -1.166936 12 6 0 1.425061 1.037877 0.777712 13 1 0 1.913569 0.140891 1.175601 14 1 0 1.982564 1.894980 1.166936 15 8 0 0.163647 -2.151406 0.000000 16 6 0 -0.828189 -0.123538 -0.769866 17 6 0 -0.828189 -0.123538 0.769866 18 1 0 -1.837423 -0.110713 -1.192959 19 1 0 -1.837423 -0.110713 1.192959 20 6 0 -0.184163 -1.447624 1.150597 21 8 0 0.037619 -1.889034 2.241577 22 6 0 -0.184163 -1.447624 -1.150597 23 8 0 0.037619 -1.889034 -2.241577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703858 0.9076687 0.6737155 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4786055251 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 5.30D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=404612985. 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) = -612.755778455 A.U. after 16 cycles NFock= 16 Conv=0.51D-09 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=404461592. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 2.02D-14 2.56D-09 XBig12= 1.11D+02 4.96D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.02D-14 2.56D-09 XBig12= 3.03D+01 1.23D+00. 39 vectors produced by pass 2 Test12= 2.02D-14 2.56D-09 XBig12= 1.04D+00 1.37D-01. 39 vectors produced by pass 3 Test12= 2.02D-14 2.56D-09 XBig12= 1.23D-02 2.07D-02. 39 vectors produced by pass 4 Test12= 2.02D-14 2.56D-09 XBig12= 6.64D-05 1.73D-03. 39 vectors produced by pass 5 Test12= 2.02D-14 2.56D-09 XBig12= 1.82D-07 3.73D-05. 22 vectors produced by pass 6 Test12= 2.02D-14 2.56D-09 XBig12= 2.80D-10 1.83D-06. 3 vectors produced by pass 7 Test12= 2.02D-14 2.56D-09 XBig12= 3.54D-13 5.60D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 259 with 39 vectors. Isotropic polarizability for W= 0.000000 95.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22045 -19.16119 -19.16119 -10.33626 -10.33624 Alpha occ. eigenvalues -- -10.22814 -10.22794 -10.21946 -10.21944 -10.20131 Alpha occ. eigenvalues -- -10.20079 -10.20061 -10.20046 -1.13841 -1.07386 Alpha occ. eigenvalues -- -1.03468 -0.89385 -0.79622 -0.78105 -0.75887 Alpha occ. eigenvalues -- -0.68886 -0.63769 -0.63502 -0.60873 -0.56759 Alpha occ. eigenvalues -- -0.54156 -0.51264 -0.51219 -0.48320 -0.46838 Alpha occ. eigenvalues -- -0.46030 -0.43993 -0.43849 -0.42619 -0.42170 Alpha occ. eigenvalues -- -0.40775 -0.40620 -0.40226 -0.37927 -0.37767 Alpha occ. eigenvalues -- -0.33377 -0.33009 -0.32985 -0.32218 -0.30396 Alpha occ. eigenvalues -- -0.27702 -0.26435 Alpha virt. eigenvalues -- -0.03117 -0.00779 0.00140 0.06852 0.09689 Alpha virt. eigenvalues -- 0.10859 0.12220 0.12632 0.14256 0.14456 Alpha virt. eigenvalues -- 0.15695 0.16544 0.17183 0.17864 0.18641 Alpha virt. eigenvalues -- 0.18915 0.20841 0.21276 0.22501 0.24730 Alpha virt. eigenvalues -- 0.25028 0.27236 0.33495 0.33963 0.34169 Alpha virt. eigenvalues -- 0.36542 0.39378 0.41766 0.45290 0.47241 Alpha virt. eigenvalues -- 0.49933 0.52026 0.53933 0.55500 0.57753 Alpha virt. eigenvalues -- 0.58045 0.59496 0.59965 0.61225 0.62187 Alpha virt. eigenvalues -- 0.62476 0.62555 0.63940 0.66094 0.67594 Alpha virt. eigenvalues -- 0.70113 0.70125 0.70213 0.74753 0.75655 Alpha virt. eigenvalues -- 0.77330 0.79174 0.80725 0.81533 0.82989 Alpha virt. eigenvalues -- 0.83148 0.83516 0.84020 0.85496 0.85847 Alpha virt. eigenvalues -- 0.85971 0.87638 0.89147 0.90608 0.94624 Alpha virt. eigenvalues -- 0.94741 0.97324 0.98014 1.00612 1.01384 Alpha virt. eigenvalues -- 1.02142 1.06471 1.07395 1.07659 1.11036 Alpha virt. eigenvalues -- 1.12714 1.17568 1.19682 1.22361 1.24053 Alpha virt. eigenvalues -- 1.28448 1.33085 1.36363 1.39469 1.39556 Alpha virt. eigenvalues -- 1.45514 1.48290 1.52889 1.56823 1.60475 Alpha virt. eigenvalues -- 1.60826 1.62728 1.66316 1.67755 1.68152 Alpha virt. eigenvalues -- 1.70425 1.71802 1.72571 1.72906 1.76190 Alpha virt. eigenvalues -- 1.76464 1.77687 1.78928 1.80611 1.84451 Alpha virt. eigenvalues -- 1.85329 1.86647 1.88112 1.89109 1.89896 Alpha virt. eigenvalues -- 1.95063 1.97359 1.98936 1.99857 2.00304 Alpha virt. eigenvalues -- 2.02243 2.04287 2.05550 2.05633 2.11068 Alpha virt. eigenvalues -- 2.14029 2.16975 2.20926 2.22360 2.24406 Alpha virt. eigenvalues -- 2.26591 2.31771 2.33419 2.34507 2.38650 Alpha virt. eigenvalues -- 2.41846 2.44124 2.44567 2.45644 2.49756 Alpha virt. eigenvalues -- 2.53192 2.58691 2.60782 2.61421 2.64843 Alpha virt. eigenvalues -- 2.65908 2.69560 2.71404 2.73215 2.73643 Alpha virt. eigenvalues -- 2.74194 2.80626 2.81082 2.84855 2.88761 Alpha virt. eigenvalues -- 2.95481 2.98667 3.00511 3.13796 3.22301 Alpha virt. eigenvalues -- 4.04361 4.11565 4.12415 4.23881 4.25427 Alpha virt. eigenvalues -- 4.34738 4.41119 4.43039 4.52488 4.59081 Alpha virt. eigenvalues -- 4.63959 4.87456 4.97930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941803 0.382291 -0.045120 0.662951 0.369387 -0.045119 2 C 0.382291 4.932288 -0.002659 -0.045120 -0.045123 0.005425 3 C -0.045120 -0.002659 4.932288 0.382291 0.005425 -0.045123 4 C 0.662951 -0.045120 0.382291 4.941803 -0.045119 0.369387 5 H 0.369387 -0.045123 0.005425 -0.045119 0.579926 -0.006434 6 H -0.045119 0.005425 -0.045123 0.369387 -0.006434 0.579926 7 H 0.006238 -0.000119 0.371798 -0.032802 -0.000122 -0.005365 8 H -0.032802 0.371798 -0.000119 0.006238 -0.005365 -0.000122 9 C -0.031617 -0.039997 0.373532 -0.036236 -0.000170 0.003507 10 H 0.000993 0.001197 -0.031848 0.004611 0.000018 -0.000169 11 H 0.001935 0.001429 -0.030663 -0.003983 -0.000011 0.000543 12 C -0.036236 0.373532 -0.039997 -0.031617 0.003507 -0.000170 13 H 0.004611 -0.031848 0.001197 0.000993 -0.000169 0.000018 14 H -0.003983 -0.030663 0.001429 0.001935 0.000543 -0.000011 15 O -0.000119 0.000148 0.000148 -0.000119 0.000000 0.000000 16 C -0.027323 -0.036471 0.341928 -0.038492 0.000050 0.003107 17 C -0.038492 0.341928 -0.036471 -0.027323 0.003107 0.000050 18 H 0.000374 0.002395 -0.024715 -0.003659 -0.000009 0.000680 19 H -0.003659 -0.024715 0.002395 0.000374 0.000680 -0.000009 20 C 0.003901 -0.024698 0.000228 0.000897 -0.000113 0.000012 21 O 0.000079 0.002072 -0.000012 -0.000007 0.000001 0.000000 22 C 0.000897 0.000228 -0.024698 0.003901 0.000012 -0.000113 23 O -0.000007 -0.000012 0.002072 0.000079 0.000000 0.000001 7 8 9 10 11 12 1 C 0.006238 -0.032802 -0.031617 0.000993 0.001935 -0.036236 2 C -0.000119 0.371798 -0.039997 0.001197 0.001429 0.373532 3 C 0.371798 -0.000119 0.373532 -0.031848 -0.030663 -0.039997 4 C -0.032802 0.006238 -0.036236 0.004611 -0.003983 -0.031617 5 H -0.000122 -0.005365 -0.000170 0.000018 -0.000011 0.003507 6 H -0.005365 -0.000122 0.003507 -0.000169 0.000543 -0.000170 7 H 0.582277 -0.000001 -0.037231 -0.001348 -0.002652 0.005094 8 H -0.000001 0.582277 0.005094 -0.000129 -0.000138 -0.037231 9 C -0.037231 0.005094 5.102875 0.364671 0.371863 0.344792 10 H -0.001348 -0.000129 0.364671 0.566065 -0.032931 -0.032675 11 H -0.002652 -0.000138 0.371863 -0.032931 0.569862 -0.029355 12 C 0.005094 -0.037231 0.344792 -0.032675 -0.029355 5.102875 13 H -0.000129 -0.001348 -0.032675 -0.007219 0.003831 0.364671 14 H -0.000138 -0.002652 -0.029355 0.003831 -0.010132 0.371863 15 O 0.000087 0.000087 0.001009 -0.000539 0.000015 0.001009 16 C -0.040461 0.005693 -0.039385 -0.010585 0.005472 -0.022918 17 C 0.005693 -0.040461 -0.022918 0.001813 0.000129 -0.039385 18 H -0.003497 -0.000129 0.004896 0.000082 -0.000150 0.000050 19 H -0.000129 -0.003497 0.000050 -0.000015 0.000012 0.004896 20 C -0.000080 -0.002352 0.001738 -0.000547 -0.000042 -0.006734 21 O 0.000001 0.003691 0.000037 -0.000002 -0.000001 -0.002627 22 C -0.002352 -0.000080 -0.006734 0.009851 0.000107 0.001738 23 O 0.003691 0.000001 -0.002627 0.001695 -0.000007 0.000037 13 14 15 16 17 18 1 C 0.004611 -0.003983 -0.000119 -0.027323 -0.038492 0.000374 2 C -0.031848 -0.030663 0.000148 -0.036471 0.341928 0.002395 3 C 0.001197 0.001429 0.000148 0.341928 -0.036471 -0.024715 4 C 0.000993 0.001935 -0.000119 -0.038492 -0.027323 -0.003659 5 H -0.000169 0.000543 0.000000 0.000050 0.003107 -0.000009 6 H 0.000018 -0.000011 0.000000 0.003107 0.000050 0.000680 7 H -0.000129 -0.000138 0.000087 -0.040461 0.005693 -0.003497 8 H -0.001348 -0.002652 0.000087 0.005693 -0.040461 -0.000129 9 C -0.032675 -0.029355 0.001009 -0.039385 -0.022918 0.004896 10 H -0.007219 0.003831 -0.000539 -0.010585 0.001813 0.000082 11 H 0.003831 -0.010132 0.000015 0.005472 0.000129 -0.000150 12 C 0.364671 0.371863 0.001009 -0.022918 -0.039385 0.000050 13 H 0.566065 -0.032931 -0.000539 0.001813 -0.010585 -0.000015 14 H -0.032931 0.569862 0.000015 0.000129 0.005472 0.000012 15 O -0.000539 0.000015 8.336653 -0.091168 -0.091168 0.001876 16 C 0.001813 0.000129 -0.091168 5.427688 0.242036 0.356958 17 C -0.010585 0.005472 -0.091168 0.242036 5.427688 -0.028802 18 H -0.000015 0.000012 0.001876 0.356958 -0.028802 0.539890 19 H 0.000082 -0.000150 0.001876 -0.028802 0.356958 -0.006638 20 C 0.009851 0.000107 0.208785 -0.039944 0.281907 0.003703 21 O 0.001695 -0.000007 -0.064909 0.003334 -0.075042 -0.000036 22 C -0.000547 -0.000042 0.208785 0.281907 -0.039944 -0.028583 23 O -0.000002 -0.000001 -0.064909 -0.075042 0.003334 -0.000877 19 20 21 22 23 1 C -0.003659 0.003901 0.000079 0.000897 -0.000007 2 C -0.024715 -0.024698 0.002072 0.000228 -0.000012 3 C 0.002395 0.000228 -0.000012 -0.024698 0.002072 4 C 0.000374 0.000897 -0.000007 0.003901 0.000079 5 H 0.000680 -0.000113 0.000001 0.000012 0.000000 6 H -0.000009 0.000012 0.000000 -0.000113 0.000001 7 H -0.000129 -0.000080 0.000001 -0.002352 0.003691 8 H -0.003497 -0.002352 0.003691 -0.000080 0.000001 9 C 0.000050 0.001738 0.000037 -0.006734 -0.002627 10 H -0.000015 -0.000547 -0.000002 0.009851 0.001695 11 H 0.000012 -0.000042 -0.000001 0.000107 -0.000007 12 C 0.004896 -0.006734 -0.002627 0.001738 0.000037 13 H 0.000082 0.009851 0.001695 -0.000547 -0.000002 14 H -0.000150 0.000107 -0.000007 -0.000042 -0.000001 15 O 0.001876 0.208785 -0.064909 0.208785 -0.064909 16 C -0.028802 -0.039944 0.003334 0.281907 -0.075042 17 C 0.356958 0.281907 -0.075042 -0.039944 0.003334 18 H -0.006638 0.003703 -0.000036 -0.028583 -0.000877 19 H 0.539890 -0.028583 -0.000877 0.003703 -0.000036 20 C -0.028583 4.385852 0.598779 -0.015305 -0.000009 21 O -0.000877 0.598779 7.969840 -0.000009 -0.000031 22 C 0.003703 -0.015305 -0.000009 4.385852 0.598779 23 O -0.000036 -0.000009 -0.000031 0.598779 7.969840 Mulliken charges: 1 1 C -0.110983 2 C -0.133307 3 C -0.133307 4 C -0.110983 5 H 0.139981 6 H 0.139981 7 H 0.151548 8 H 0.151548 9 C -0.295119 10 H 0.163179 11 H 0.154866 12 C -0.295119 13 H 0.163179 14 H 0.154866 15 O -0.447026 16 C -0.219524 17 C -0.219524 18 H 0.186193 19 H 0.186193 20 C 0.622646 21 O -0.435968 22 C 0.622646 23 O -0.435968 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028998 2 C 0.018241 3 C 0.018241 4 C 0.028998 9 C 0.022927 12 C 0.022927 15 O -0.447026 16 C -0.033330 17 C -0.033330 20 C 0.622646 21 O -0.435968 22 C 0.622646 23 O -0.435968 APT charges: 1 1 C -0.032726 2 C 0.132595 3 C 0.132595 4 C -0.032726 5 H 0.015454 6 H 0.015454 7 H -0.028267 8 H -0.028267 9 C 0.067922 10 H -0.020833 11 H -0.027828 12 C 0.067922 13 H -0.020833 14 H -0.027828 15 O -0.866716 16 C -0.075504 17 C -0.075504 18 H -0.005598 19 H -0.005598 20 C 1.102079 21 O -0.693937 22 C 1.102079 23 O -0.693937 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017272 2 C 0.104328 3 C 0.104328 4 C -0.017272 9 C 0.019262 12 C 0.019262 15 O -0.866716 16 C -0.081102 17 C -0.081102 20 C 1.102079 21 O -0.693937 22 C 1.102079 23 O -0.693937 Electronic spatial extent (au): = 1833.7014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3856 Y= 4.5522 Z= 0.0000 Tot= 4.7584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1470 YY= -81.1594 ZZ= -82.5513 XY= 2.0133 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8056 YY= -3.2068 ZZ= -4.5987 XY= 2.0133 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2664 YYY= 9.1308 ZZZ= 0.0000 XYY= -7.5332 XXY= -8.7857 XXZ= 0.0000 XZZ= -3.3237 YZZ= 25.4851 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.7101 YYYY= -1201.3954 ZZZZ= -841.1821 XXXY= 5.7651 XXXZ= 0.0000 YYYX= -5.4244 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -248.0441 XXZZ= -182.7122 YYZZ= -360.8557 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5943 N-N= 8.324786055251D+02 E-N=-3.092230369510D+03 KE= 6.072042369849D+02 Symmetry A' KE= 3.420493584676D+02 Symmetry A" KE= 2.651548785172D+02 Exact polarizability: 77.365 -5.397 98.822 0.000 0.000 111.023 Approx polarizability: 115.955 -10.582 138.927 0.000 0.000 190.989 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 --- -8.0088 -3.4359 -0.0002 0.0004 0.0007 2.3793 Low frequencies --- 60.5921 140.1515 164.8203 Diagonal vibrational polarizability: 9.4166955 10.8367817 17.8174569 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 60.5831 140.1515 164.8201 Red. masses -- 5.1117 15.9047 5.4369 Frc consts -- 0.0111 0.1841 0.0870 IR Inten -- 0.1816 3.5315 4.6621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.06 0.01 0.00 0.00 -0.08 -0.01 0.00 2 6 -0.13 0.03 0.03 0.01 0.01 0.00 0.08 0.06 0.00 3 6 0.13 -0.03 0.03 0.01 0.01 0.00 0.08 0.06 0.00 4 6 0.08 -0.01 -0.06 0.01 0.00 0.00 -0.08 -0.01 0.00 5 1 -0.15 0.02 -0.12 -0.01 0.00 0.00 -0.20 -0.07 0.00 6 1 0.15 -0.02 -0.12 -0.01 0.00 0.00 -0.20 -0.07 0.00 7 1 0.25 -0.06 0.03 0.01 0.01 0.00 0.08 0.07 0.00 8 1 -0.25 0.06 0.03 0.01 0.01 0.00 0.08 0.07 0.00 9 6 0.07 -0.08 0.19 0.01 0.01 0.00 0.09 0.25 0.00 10 1 0.05 -0.15 0.33 0.02 0.01 0.01 0.20 0.31 0.01 11 1 0.17 -0.15 0.16 0.01 0.01 0.00 -0.03 0.33 0.00 12 6 -0.07 0.08 0.19 0.01 0.01 0.00 0.09 0.25 0.00 13 1 -0.05 0.15 0.33 0.02 0.01 -0.01 0.20 0.31 -0.01 14 1 -0.17 0.15 0.16 0.01 0.01 0.00 -0.03 0.33 0.00 15 8 0.00 0.00 -0.06 0.68 0.33 0.00 -0.17 -0.15 0.00 16 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.16 0.01 0.00 17 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.16 0.01 0.00 18 1 0.03 0.12 -0.06 0.02 -0.01 -0.02 0.15 0.03 0.03 19 1 -0.03 -0.12 -0.06 0.02 -0.01 0.02 0.15 0.03 -0.03 20 6 0.09 0.03 -0.05 0.06 0.02 0.00 0.00 -0.07 0.00 21 8 0.24 0.08 -0.06 -0.41 -0.20 0.00 -0.12 -0.15 0.00 22 6 -0.09 -0.03 -0.05 0.06 0.02 0.00 0.00 -0.07 0.00 23 8 -0.24 -0.08 -0.06 -0.41 -0.20 0.00 -0.12 -0.15 0.00 4 5 6 A" A" A' Frequencies -- 186.9452 267.1274 320.4940 Red. masses -- 3.6307 2.2771 4.0245 Frc consts -- 0.0748 0.0957 0.2436 IR Inten -- 0.8840 0.2490 3.2146 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.10 0.00 -0.03 0.12 0.12 0.19 0.00 2 6 -0.01 -0.09 0.00 0.03 -0.04 0.02 -0.10 0.06 0.00 3 6 0.01 0.09 0.00 -0.03 0.04 0.02 -0.10 0.06 0.00 4 6 -0.02 0.03 0.10 0.00 0.03 0.12 0.12 0.19 0.00 5 1 0.04 -0.07 0.16 0.00 -0.06 0.16 0.45 0.35 0.01 6 1 -0.04 0.07 0.16 0.00 0.06 0.16 0.45 0.35 -0.01 7 1 0.01 0.20 0.00 -0.05 0.14 0.02 -0.12 0.07 0.00 8 1 -0.01 -0.20 0.00 0.05 -0.14 0.02 -0.12 0.07 0.00 9 6 0.01 0.16 -0.01 -0.03 -0.14 -0.02 -0.11 0.04 0.00 10 1 0.14 0.30 -0.18 -0.25 -0.33 0.13 -0.11 0.04 0.01 11 1 -0.10 0.32 0.18 0.18 -0.36 -0.21 -0.10 0.04 0.00 12 6 -0.01 -0.16 -0.01 0.03 0.14 -0.02 -0.11 0.04 0.00 13 1 -0.14 -0.30 -0.18 0.25 0.33 0.13 -0.11 0.04 -0.01 14 1 0.10 -0.32 0.18 -0.18 0.36 -0.21 -0.10 0.04 0.00 15 8 0.00 0.00 0.03 0.00 0.00 -0.01 -0.01 -0.02 0.00 16 6 0.06 0.01 -0.10 -0.01 0.00 -0.06 -0.03 -0.01 -0.01 17 6 -0.06 -0.01 -0.10 0.01 0.00 -0.06 -0.03 -0.01 0.01 18 1 0.08 -0.01 -0.17 -0.01 -0.03 -0.05 -0.04 -0.08 0.01 19 1 -0.08 0.01 -0.17 0.01 0.03 -0.05 -0.04 -0.08 -0.01 20 6 -0.03 0.05 -0.03 -0.02 0.02 -0.04 0.03 -0.05 0.00 21 8 0.04 0.20 0.02 -0.04 0.09 -0.01 0.07 -0.18 -0.06 22 6 0.03 -0.05 -0.03 0.02 -0.02 -0.04 0.03 -0.05 0.00 23 8 -0.04 -0.20 0.02 0.04 -0.09 -0.01 0.07 -0.18 0.06 7 8 9 A" A' A' Frequencies -- 383.2414 384.4641 435.1588 Red. masses -- 4.6311 2.8909 5.9057 Frc consts -- 0.4008 0.2518 0.6589 IR Inten -- 0.6699 3.2253 8.0378 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.13 -0.01 0.12 -0.04 0.00 -0.03 0.12 0.00 2 6 0.11 0.12 0.06 -0.03 -0.11 0.00 -0.07 0.08 0.00 3 6 -0.11 -0.12 0.06 -0.03 -0.11 0.00 -0.07 0.08 0.00 4 6 -0.19 -0.13 -0.01 0.12 -0.04 0.00 -0.03 0.12 0.00 5 1 0.37 0.26 -0.05 0.39 0.10 -0.01 0.08 0.17 0.01 6 1 -0.37 -0.26 -0.05 0.39 0.10 0.01 0.08 0.17 -0.01 7 1 0.03 -0.10 0.06 -0.04 -0.14 0.00 -0.09 0.09 0.00 8 1 -0.03 0.10 0.06 -0.04 -0.14 0.00 -0.09 0.09 0.00 9 6 -0.09 0.00 0.16 -0.01 0.13 0.00 -0.10 -0.09 0.00 10 1 0.01 0.07 0.13 0.21 0.25 0.00 -0.27 -0.19 0.01 11 1 -0.22 0.07 0.13 -0.23 0.27 0.00 0.10 -0.21 0.00 12 6 0.09 0.00 0.16 -0.01 0.13 0.00 -0.10 -0.09 0.00 13 1 -0.01 -0.07 0.13 0.21 0.25 0.00 -0.27 -0.19 -0.01 14 1 0.22 -0.07 0.13 -0.23 0.27 0.00 0.10 -0.21 0.00 15 8 0.00 0.00 -0.07 0.05 -0.06 0.00 0.03 -0.25 0.00 16 6 -0.08 -0.08 -0.02 -0.06 -0.08 0.02 0.18 -0.04 0.03 17 6 0.08 0.08 -0.02 -0.06 -0.08 -0.02 0.18 -0.04 -0.03 18 1 -0.11 -0.10 0.06 -0.04 -0.07 -0.01 0.15 -0.24 0.08 19 1 0.11 0.10 0.06 -0.04 -0.07 0.01 0.15 -0.24 -0.08 20 6 0.02 0.07 -0.08 -0.03 -0.04 0.00 0.17 -0.04 0.01 21 8 -0.06 0.07 -0.07 -0.04 0.11 0.06 -0.12 0.13 0.14 22 6 -0.02 -0.07 -0.08 -0.03 -0.04 0.00 0.17 -0.04 -0.01 23 8 0.06 -0.07 -0.07 -0.04 0.11 -0.06 -0.12 0.13 -0.14 10 11 12 A" A" A' Frequencies -- 530.9270 571.1164 591.9507 Red. masses -- 3.8307 5.4535 6.3735 Frc consts -- 0.6362 1.0480 1.3158 IR Inten -- 1.3392 9.1538 7.4549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.05 0.02 -0.10 0.15 0.15 -0.06 0.20 0.00 2 6 0.01 0.05 0.04 -0.07 0.18 0.10 0.06 0.09 -0.18 3 6 -0.01 -0.05 0.04 0.07 -0.18 0.10 0.06 0.09 0.18 4 6 0.18 0.05 0.02 0.10 -0.15 0.15 -0.06 0.20 0.00 5 1 -0.36 -0.11 -0.02 -0.18 0.24 -0.03 -0.34 -0.04 0.13 6 1 0.36 0.11 -0.02 0.18 -0.24 -0.03 -0.34 -0.04 -0.13 7 1 -0.05 -0.06 0.04 -0.14 -0.11 0.11 0.09 0.09 0.18 8 1 0.05 0.06 0.04 0.14 0.11 0.11 0.09 0.09 -0.18 9 6 0.00 0.02 -0.02 0.08 -0.03 -0.14 0.17 0.01 0.03 10 1 0.15 0.12 -0.07 0.24 0.04 -0.12 0.04 -0.03 -0.03 11 1 -0.16 0.14 0.01 -0.09 0.08 -0.15 0.18 -0.03 -0.06 12 6 0.00 -0.02 -0.02 -0.08 0.03 -0.14 0.17 0.01 -0.03 13 1 -0.15 -0.12 -0.07 -0.24 -0.04 -0.12 0.04 -0.03 0.03 14 1 0.16 -0.14 0.01 0.09 -0.08 -0.15 0.18 -0.03 0.06 15 8 0.00 0.00 -0.07 0.00 0.00 -0.02 0.15 -0.13 0.00 16 6 -0.14 0.01 0.07 0.12 -0.11 0.07 -0.18 -0.09 0.01 17 6 0.14 -0.01 0.07 -0.12 0.11 0.07 -0.18 -0.09 -0.01 18 1 -0.21 0.19 0.25 0.18 -0.14 -0.07 -0.12 0.09 -0.13 19 1 0.21 -0.19 0.25 -0.18 0.14 -0.07 -0.12 0.09 0.13 20 6 0.17 0.05 -0.07 -0.13 0.08 -0.01 -0.13 -0.16 0.04 21 8 -0.11 0.08 -0.01 0.03 0.00 -0.10 0.05 0.02 0.09 22 6 -0.17 -0.05 -0.07 0.13 -0.08 -0.01 -0.13 -0.16 -0.04 23 8 0.11 -0.08 -0.01 -0.03 0.00 -0.10 0.05 0.02 -0.09 13 14 15 A' A" A" Frequencies -- 619.9896 638.4173 674.7224 Red. masses -- 12.8664 4.8871 4.3561 Frc consts -- 2.9139 1.1736 1.1684 IR Inten -- 0.7048 3.0029 0.5480 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.09 0.13 0.11 0.12 0.04 -0.05 2 6 0.00 0.01 0.08 -0.13 0.01 -0.05 -0.07 -0.06 0.06 3 6 0.00 0.01 -0.08 0.13 -0.01 -0.05 0.07 0.06 0.06 4 6 0.02 -0.04 0.00 -0.09 -0.13 0.11 -0.12 -0.04 -0.05 5 1 0.06 0.01 -0.05 0.26 0.25 0.07 0.29 0.13 -0.06 6 1 0.06 0.01 0.05 -0.26 -0.25 0.07 -0.29 -0.13 -0.06 7 1 0.02 0.08 -0.08 0.06 0.18 -0.05 -0.08 -0.15 0.06 8 1 0.02 0.08 0.08 -0.06 -0.18 -0.05 0.08 0.15 0.06 9 6 -0.04 0.00 -0.01 0.14 -0.01 -0.07 0.09 0.02 -0.07 10 1 -0.02 0.00 0.03 0.17 -0.02 0.00 -0.06 -0.08 -0.03 11 1 -0.02 0.00 0.02 0.19 0.00 0.00 0.26 -0.08 -0.05 12 6 -0.04 0.00 0.01 -0.14 0.01 -0.07 -0.09 -0.02 -0.07 13 1 -0.02 0.00 -0.03 -0.17 0.02 0.00 0.06 0.08 -0.03 14 1 -0.02 0.00 -0.02 -0.19 0.00 0.00 -0.26 0.08 -0.05 15 8 -0.11 0.28 0.00 0.00 0.00 0.05 0.00 0.00 -0.13 16 6 0.04 -0.02 -0.12 -0.04 0.01 -0.12 0.08 0.12 0.20 17 6 0.04 -0.02 0.12 0.04 -0.01 -0.12 -0.08 -0.12 0.20 18 1 -0.04 0.15 0.07 -0.04 0.27 -0.12 0.09 0.30 0.19 19 1 -0.04 0.15 -0.07 0.04 -0.27 -0.12 -0.09 -0.30 0.19 20 6 -0.04 0.00 0.42 0.23 0.06 0.04 0.00 -0.10 -0.08 21 8 0.07 -0.12 0.43 -0.04 -0.08 0.05 -0.04 0.11 0.01 22 6 -0.04 0.00 -0.42 -0.23 -0.06 0.04 0.00 0.10 -0.08 23 8 0.07 -0.12 -0.43 0.04 0.08 0.05 0.04 -0.11 0.01 16 17 18 A' A' A" Frequencies -- 692.9866 734.3730 772.1164 Red. masses -- 2.9116 2.0838 5.9181 Frc consts -- 0.8238 0.6621 2.0787 IR Inten -- 20.2286 5.8698 18.5650 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.01 -0.10 -0.06 0.00 0.07 -0.13 -0.05 2 6 0.04 0.06 0.17 0.01 0.04 0.09 -0.01 -0.10 -0.03 3 6 0.04 0.06 -0.17 0.01 0.04 -0.09 0.01 0.10 -0.03 4 6 0.13 -0.01 -0.01 -0.10 -0.06 0.00 -0.07 0.13 -0.05 5 1 -0.53 -0.25 -0.11 0.50 0.29 -0.06 0.12 -0.24 0.13 6 1 -0.53 -0.25 0.11 0.50 0.29 0.06 -0.12 0.24 0.13 7 1 0.03 0.10 -0.17 0.00 0.06 -0.09 -0.03 -0.06 -0.03 8 1 0.03 0.10 0.17 0.00 0.06 0.09 0.03 0.06 -0.03 9 6 -0.11 0.02 -0.03 0.03 0.02 -0.02 0.06 0.05 0.01 10 1 -0.08 0.01 0.05 -0.10 -0.09 0.07 -0.15 -0.08 0.04 11 1 -0.02 0.00 0.05 0.19 -0.11 -0.07 0.32 -0.09 0.07 12 6 -0.11 0.02 0.03 0.03 0.02 0.02 -0.06 -0.05 0.01 13 1 -0.08 0.01 -0.05 -0.10 -0.09 -0.07 0.15 0.08 0.04 14 1 -0.02 0.00 -0.05 0.19 -0.11 0.07 -0.32 0.09 0.07 15 8 0.08 -0.08 0.00 0.07 -0.03 0.00 0.00 0.00 0.11 16 6 -0.02 0.04 -0.03 0.03 0.04 -0.02 0.08 -0.12 0.14 17 6 -0.02 0.04 0.03 0.03 0.04 0.02 -0.08 0.12 0.14 18 1 -0.04 0.08 0.02 0.00 0.15 0.07 0.06 -0.05 0.20 19 1 -0.04 0.08 -0.02 0.00 0.15 -0.07 -0.06 0.05 0.20 20 6 -0.07 -0.07 -0.01 -0.11 -0.07 -0.01 0.06 0.31 0.02 21 8 0.02 0.01 0.00 0.03 0.02 -0.01 -0.03 -0.04 -0.15 22 6 -0.07 -0.07 0.01 -0.11 -0.07 0.01 -0.06 -0.31 0.02 23 8 0.02 0.01 0.00 0.03 0.02 0.01 0.03 0.04 -0.15 19 20 21 A' A' A" Frequencies -- 809.5409 839.5196 846.8930 Red. masses -- 4.4395 1.4644 2.6864 Frc consts -- 1.7142 0.6081 1.1352 IR Inten -- 5.4059 1.0394 1.5683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.04 -0.05 0.00 0.02 -0.04 0.04 2 6 -0.07 0.05 0.18 0.00 0.02 -0.03 0.05 0.03 -0.13 3 6 -0.07 0.05 -0.18 0.00 0.02 0.03 -0.05 -0.03 -0.13 4 6 -0.02 -0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.04 5 1 0.00 0.11 -0.13 0.01 -0.06 -0.03 0.09 -0.11 0.18 6 1 0.00 0.11 0.13 0.01 -0.06 0.03 -0.09 0.11 0.18 7 1 -0.15 0.13 -0.18 0.03 0.01 0.03 -0.15 -0.02 -0.13 8 1 -0.15 0.13 0.18 0.03 0.01 -0.03 0.15 0.02 -0.13 9 6 0.18 -0.02 -0.11 -0.01 0.09 0.03 0.17 -0.03 0.02 10 1 0.23 0.03 -0.15 -0.29 -0.20 0.35 0.37 0.01 0.17 11 1 0.15 0.04 -0.05 0.25 -0.23 -0.31 0.15 0.04 0.16 12 6 0.18 -0.02 0.11 -0.01 0.09 -0.03 -0.17 0.03 0.02 13 1 0.23 0.03 0.15 -0.29 -0.20 -0.35 -0.37 -0.01 0.17 14 1 0.15 0.04 0.05 0.25 -0.23 0.31 -0.15 -0.04 0.16 15 8 -0.04 -0.08 0.00 -0.02 0.00 0.00 0.00 0.00 -0.03 16 6 -0.18 -0.01 -0.08 -0.04 -0.03 0.00 -0.10 -0.05 0.04 17 6 -0.18 -0.01 0.08 -0.04 -0.03 0.00 0.10 0.05 0.04 18 1 -0.13 -0.28 -0.23 0.00 -0.05 -0.10 -0.16 -0.24 0.18 19 1 -0.13 -0.28 0.23 0.00 -0.05 0.10 0.16 0.24 0.18 20 6 0.15 0.06 0.00 0.04 0.02 0.00 -0.08 -0.05 -0.01 21 8 -0.03 -0.02 0.02 -0.01 0.00 0.00 0.02 0.02 0.00 22 6 0.15 0.06 0.00 0.04 0.02 0.00 0.08 0.05 -0.01 23 8 -0.03 -0.02 -0.02 -0.01 0.00 0.00 -0.02 -0.02 0.00 22 23 24 A' A' A" Frequencies -- 859.8134 923.6377 940.1332 Red. masses -- 3.1701 3.1801 5.8716 Frc consts -- 1.3808 1.5984 3.0576 IR Inten -- 14.9014 2.7967 145.6911 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.01 -0.04 0.05 0.01 -0.06 0.04 -0.03 2 6 -0.09 -0.03 0.06 0.09 0.04 0.08 -0.01 -0.05 0.06 3 6 -0.09 -0.03 -0.06 0.09 0.04 -0.08 0.01 0.05 0.06 4 6 0.03 0.08 -0.01 -0.04 0.05 -0.01 0.06 -0.04 -0.03 5 1 -0.25 -0.05 0.00 0.04 0.12 -0.02 0.24 0.31 -0.19 6 1 -0.25 -0.05 0.00 0.04 0.12 0.02 -0.24 -0.31 -0.19 7 1 -0.33 -0.13 -0.05 0.36 0.14 -0.08 -0.02 0.15 0.07 8 1 -0.33 -0.13 0.05 0.36 0.14 0.08 0.02 -0.15 0.07 9 6 0.09 0.03 -0.13 -0.04 -0.01 0.10 0.03 0.00 -0.02 10 1 -0.02 -0.10 0.02 0.03 0.05 0.06 0.03 0.01 -0.04 11 1 0.17 -0.09 -0.27 0.01 0.02 0.25 0.01 0.01 -0.02 12 6 0.09 0.03 0.13 -0.04 -0.01 -0.10 -0.03 0.00 -0.02 13 1 -0.02 -0.10 -0.02 0.03 0.05 -0.06 -0.03 -0.01 -0.04 14 1 0.17 -0.09 0.27 0.01 0.02 -0.25 -0.01 -0.01 -0.02 15 8 -0.03 0.14 0.00 -0.05 0.12 0.00 0.00 0.00 0.43 16 6 0.11 -0.13 0.07 0.02 -0.20 -0.10 -0.15 0.10 0.00 17 6 0.11 -0.13 -0.07 0.02 -0.20 0.10 0.15 -0.10 0.00 18 1 0.03 -0.17 0.26 0.06 -0.33 -0.21 -0.21 0.19 0.15 19 1 0.03 -0.17 -0.26 0.06 -0.33 0.21 0.21 -0.19 0.15 20 6 -0.08 -0.02 -0.02 -0.02 -0.02 -0.04 -0.09 -0.05 -0.13 21 8 0.01 0.02 -0.03 -0.02 0.04 -0.03 0.02 0.01 -0.13 22 6 -0.08 -0.02 0.02 -0.02 -0.02 0.04 0.09 0.05 -0.13 23 8 0.01 0.02 0.03 -0.02 0.04 0.03 -0.02 -0.01 -0.13 25 26 27 A" A' A" Frequencies -- 965.5602 966.4926 974.6192 Red. masses -- 1.3969 2.3553 2.0537 Frc consts -- 0.7673 1.2963 1.1493 IR Inten -- 8.2716 0.2866 22.3063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.08 0.00 0.06 -0.13 -0.04 0.09 -0.10 0.01 2 6 -0.01 0.02 0.00 -0.04 0.15 -0.09 -0.02 0.09 0.01 3 6 0.01 -0.02 0.00 -0.04 0.15 0.09 0.02 -0.09 0.01 4 6 0.09 0.08 0.00 0.06 -0.13 0.04 -0.09 0.10 0.01 5 1 0.63 0.24 0.06 0.10 -0.11 -0.06 -0.04 -0.33 0.23 6 1 -0.63 -0.24 0.06 0.10 -0.11 0.06 0.04 0.33 0.23 7 1 0.05 -0.06 0.00 -0.18 0.45 0.10 0.06 -0.30 0.01 8 1 -0.05 0.06 0.00 -0.18 0.45 -0.10 -0.06 0.30 0.01 9 6 -0.02 -0.02 0.00 0.00 -0.01 -0.05 0.00 -0.08 -0.01 10 1 0.06 0.02 -0.01 -0.11 0.06 -0.35 0.25 0.05 0.01 11 1 -0.10 0.03 -0.01 0.00 0.07 0.13 -0.27 0.08 -0.04 12 6 0.02 0.02 0.00 0.00 -0.01 0.05 0.00 0.08 -0.01 13 1 -0.06 -0.02 -0.01 -0.11 0.06 0.35 -0.25 -0.05 0.01 14 1 0.10 -0.03 -0.01 0.00 0.07 -0.13 0.27 -0.08 -0.04 15 8 0.00 0.00 -0.04 -0.01 0.03 0.00 0.00 0.00 0.09 16 6 0.01 0.00 0.00 0.02 -0.06 -0.01 0.05 0.06 -0.02 17 6 -0.01 0.00 0.00 0.02 -0.06 0.01 -0.05 -0.06 -0.02 18 1 0.02 0.00 -0.03 0.03 -0.08 -0.03 0.10 0.17 -0.12 19 1 -0.02 0.00 -0.03 0.03 -0.08 0.03 -0.10 -0.17 -0.12 20 6 0.00 0.01 0.02 -0.03 -0.02 -0.01 0.03 -0.02 -0.04 21 8 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 -0.02 22 6 0.00 -0.01 0.02 -0.03 -0.02 0.01 -0.03 0.02 -0.04 23 8 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 -0.02 28 29 30 A" A' A" Frequencies -- 1011.9449 1035.4635 1044.2699 Red. masses -- 5.7727 2.5247 2.4460 Frc consts -- 3.4829 1.5949 1.5716 IR Inten -- 30.1378 0.3357 3.6138 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.11 -0.10 0.03 -0.04 -0.01 -0.03 -0.02 -0.04 2 6 -0.05 -0.03 0.29 -0.10 0.05 0.03 0.17 0.01 0.08 3 6 0.05 0.03 0.29 -0.10 0.05 -0.03 -0.17 -0.01 0.08 4 6 -0.10 0.11 -0.10 0.03 -0.04 0.01 0.03 0.02 -0.04 5 1 0.01 -0.17 -0.09 -0.08 0.03 -0.17 -0.01 0.09 -0.17 6 1 -0.01 0.17 -0.09 -0.08 0.03 0.17 0.01 -0.09 -0.17 7 1 0.23 0.02 0.29 -0.04 0.02 -0.03 -0.51 0.00 0.09 8 1 -0.23 -0.02 0.29 -0.04 0.02 0.03 0.51 0.00 0.09 9 6 0.13 -0.01 -0.09 0.07 -0.01 0.20 0.10 0.01 0.01 10 1 0.06 -0.01 -0.19 0.14 0.02 0.21 0.09 -0.04 0.11 11 1 0.03 0.03 -0.14 0.11 0.01 0.31 0.17 0.00 0.10 12 6 -0.13 0.01 -0.09 0.07 -0.01 -0.20 -0.10 -0.01 0.01 13 1 -0.06 0.01 -0.19 0.14 0.02 -0.21 -0.09 0.04 0.11 14 1 -0.03 -0.03 -0.14 0.11 0.01 -0.31 -0.17 0.00 0.10 15 8 0.00 0.00 -0.11 0.00 -0.01 0.00 0.00 0.00 0.02 16 6 -0.18 -0.08 -0.11 0.00 0.01 0.09 0.08 0.04 -0.06 17 6 0.18 0.08 -0.11 0.00 0.01 -0.09 -0.08 -0.04 -0.06 18 1 -0.18 -0.10 -0.10 -0.15 -0.12 0.43 0.13 0.03 -0.21 19 1 0.18 0.10 -0.10 -0.15 -0.12 -0.43 -0.13 -0.03 -0.21 20 6 -0.08 0.04 0.07 -0.01 0.01 0.01 0.06 0.00 -0.01 21 8 0.02 -0.01 0.03 0.00 -0.01 0.00 -0.01 -0.01 0.01 22 6 0.08 -0.04 0.07 -0.01 0.01 -0.01 -0.06 0.00 -0.01 23 8 -0.02 0.01 0.03 0.00 -0.01 0.00 0.01 0.01 0.01 31 32 33 A" A' A" Frequencies -- 1092.5659 1096.3133 1102.8022 Red. masses -- 1.9660 2.7565 2.8954 Frc consts -- 1.3827 1.9520 2.0747 IR Inten -- 37.1900 4.5965 106.2504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.03 -0.02 -0.02 0.01 -0.01 0.02 0.02 2 6 -0.01 0.09 0.00 0.13 0.07 0.02 0.02 0.06 -0.03 3 6 0.01 -0.09 0.00 0.13 0.07 -0.02 -0.02 -0.06 -0.03 4 6 0.02 0.03 0.03 -0.02 -0.02 -0.01 0.01 -0.02 0.02 5 1 0.06 -0.08 0.14 0.04 0.17 -0.20 -0.01 -0.01 0.07 6 1 -0.06 0.08 0.14 0.04 0.17 0.20 0.01 0.01 0.07 7 1 0.06 -0.35 0.00 0.12 -0.36 -0.03 -0.13 -0.24 -0.04 8 1 -0.06 0.35 0.00 0.12 -0.36 0.03 0.13 0.24 -0.04 9 6 0.01 0.14 0.00 -0.05 0.01 -0.07 -0.01 0.05 0.01 10 1 -0.33 -0.09 0.09 -0.18 0.03 -0.26 -0.08 -0.03 0.08 11 1 0.34 -0.13 -0.12 0.10 0.01 0.14 0.12 -0.04 0.00 12 6 -0.01 -0.14 0.00 -0.05 0.01 0.07 0.01 -0.05 0.01 13 1 0.33 0.09 0.09 -0.18 0.03 0.26 0.08 0.03 0.08 14 1 -0.34 0.13 -0.12 0.10 0.01 -0.14 -0.12 0.04 0.00 15 8 0.00 0.00 0.04 -0.02 0.01 0.00 0.00 0.00 -0.07 16 6 -0.03 -0.06 -0.02 -0.08 -0.07 0.19 -0.06 0.16 -0.05 17 6 0.03 0.06 -0.02 -0.08 -0.07 -0.19 0.06 -0.16 -0.05 18 1 0.03 -0.02 -0.15 -0.09 0.07 0.25 -0.10 0.54 0.06 19 1 -0.03 0.02 -0.15 -0.09 0.07 -0.25 0.10 -0.54 0.06 20 6 0.02 -0.07 -0.04 0.04 0.03 0.01 -0.12 0.13 0.10 21 8 0.00 0.00 0.01 0.00 -0.02 0.01 0.01 -0.01 -0.01 22 6 -0.02 0.07 -0.04 0.04 0.03 -0.01 0.12 -0.13 0.10 23 8 0.00 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.01 -0.01 34 35 36 A' A' A' Frequencies -- 1149.7890 1163.6644 1209.6805 Red. masses -- 1.0932 1.0809 1.2213 Frc consts -- 0.8515 0.8624 1.0530 IR Inten -- 3.5268 0.3498 10.9718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.00 0.00 0.02 -0.02 0.00 -0.04 2 6 0.03 0.00 0.02 0.01 0.01 0.03 0.06 0.01 -0.01 3 6 0.03 0.00 -0.02 0.01 0.01 -0.03 0.06 0.01 0.01 4 6 -0.01 0.01 -0.02 0.00 0.00 -0.02 -0.02 0.00 0.04 5 1 0.12 -0.18 0.36 0.11 -0.20 0.38 -0.03 0.14 -0.23 6 1 0.12 -0.18 -0.36 0.11 -0.20 -0.38 -0.03 0.14 0.23 7 1 0.13 0.28 -0.01 -0.33 -0.06 -0.02 -0.30 0.22 0.03 8 1 0.13 0.28 0.01 -0.33 -0.06 0.02 -0.30 0.22 -0.03 9 6 -0.01 -0.01 -0.02 -0.01 0.01 0.01 -0.03 -0.03 -0.03 10 1 0.07 -0.01 0.08 0.03 0.01 0.08 0.33 -0.02 0.39 11 1 -0.10 0.00 -0.15 0.21 -0.01 0.29 -0.10 0.01 -0.05 12 6 -0.01 -0.01 0.02 -0.01 0.01 -0.01 -0.03 -0.03 0.03 13 1 0.07 -0.01 -0.08 0.03 0.01 -0.08 0.33 -0.02 -0.39 14 1 -0.10 0.00 0.15 0.21 -0.01 -0.29 -0.10 0.01 0.05 15 8 0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 16 6 -0.02 -0.01 0.01 -0.01 -0.01 0.03 -0.01 -0.03 0.03 17 6 -0.02 -0.01 -0.01 -0.01 -0.01 -0.03 -0.01 -0.03 -0.03 18 1 -0.17 -0.09 0.38 0.08 0.10 -0.18 0.02 0.10 -0.03 19 1 -0.17 -0.09 -0.38 0.08 0.10 0.18 0.02 0.10 0.03 20 6 0.01 0.02 0.01 0.01 0.00 0.00 0.01 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.02 -0.01 0.01 0.00 0.00 0.01 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A' A" A' Frequencies -- 1240.7824 1259.7007 1267.6445 Red. masses -- 5.9753 1.3085 1.5595 Frc consts -- 5.4200 1.2234 1.4765 IR Inten -- 164.5003 0.1133 37.5691 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 -0.03 -0.01 -0.03 -0.04 -0.01 0.00 0.07 0.01 3 6 0.00 -0.03 0.01 0.03 0.04 -0.01 0.00 0.07 -0.01 4 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 1 -0.06 0.06 -0.10 0.00 0.00 0.02 0.05 -0.05 0.10 6 1 -0.06 0.06 0.10 0.00 0.00 0.02 0.05 -0.05 -0.10 7 1 -0.13 -0.08 0.01 -0.24 -0.22 -0.01 0.04 -0.19 -0.01 8 1 -0.13 -0.08 -0.01 0.24 0.22 -0.01 0.04 -0.19 0.01 9 6 0.00 0.02 -0.01 -0.03 -0.06 0.01 0.00 -0.03 0.01 10 1 -0.12 0.00 -0.09 -0.08 0.05 -0.31 0.10 -0.01 0.09 11 1 0.20 -0.01 0.23 0.10 0.02 0.39 -0.22 0.03 -0.20 12 6 0.00 0.02 0.01 0.03 0.06 0.01 0.00 -0.03 -0.01 13 1 -0.12 0.00 0.09 0.08 -0.05 -0.31 0.10 -0.01 -0.09 14 1 0.20 -0.01 -0.23 -0.10 -0.02 0.39 -0.22 0.03 0.20 15 8 0.10 -0.23 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 16 6 0.05 -0.15 -0.13 -0.04 -0.06 0.02 0.02 0.02 0.07 17 6 0.05 -0.15 0.13 0.04 0.06 0.02 0.02 0.02 -0.07 18 1 -0.07 0.32 0.17 0.08 0.20 -0.26 0.15 -0.47 -0.28 19 1 -0.07 0.32 -0.17 -0.08 -0.20 -0.26 0.15 -0.47 0.28 20 6 -0.11 0.31 0.15 -0.01 -0.01 0.00 -0.08 0.06 0.04 21 8 0.01 -0.03 -0.08 0.00 0.00 0.00 0.01 -0.02 0.00 22 6 -0.11 0.31 -0.15 0.01 0.01 0.00 -0.08 0.06 -0.04 23 8 0.01 -0.03 0.08 0.00 0.00 0.00 0.01 -0.02 0.00 40 41 42 A" A" A' Frequencies -- 1274.0774 1312.3119 1313.8749 Red. masses -- 1.3179 1.3647 1.4174 Frc consts -- 1.2605 1.3847 1.4416 IR Inten -- 0.0013 3.5830 3.0193 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 -0.01 -0.01 -0.02 -0.01 0.01 -0.03 2 6 -0.04 0.01 0.00 0.06 0.06 0.00 0.05 -0.07 -0.04 3 6 0.04 -0.01 0.00 -0.06 -0.06 0.00 0.05 -0.07 0.04 4 6 -0.01 0.02 -0.02 0.01 0.01 -0.02 -0.01 0.01 0.03 5 1 0.02 -0.04 0.00 0.03 -0.07 0.08 -0.02 0.05 -0.10 6 1 -0.02 0.04 0.00 -0.03 0.07 0.08 -0.02 0.05 0.10 7 1 -0.28 0.30 0.01 0.22 0.30 0.00 -0.10 0.08 0.04 8 1 0.28 -0.30 0.01 -0.22 -0.30 0.00 -0.10 0.08 -0.04 9 6 -0.05 0.03 -0.01 0.03 -0.02 0.00 -0.02 0.03 -0.04 10 1 0.17 -0.01 0.36 -0.13 0.01 -0.24 -0.05 -0.01 0.02 11 1 -0.06 -0.02 -0.14 0.10 0.00 0.14 0.27 -0.02 0.28 12 6 0.05 -0.03 -0.01 -0.03 0.02 0.00 -0.02 0.03 0.04 13 1 -0.17 0.01 0.36 0.13 -0.01 -0.24 -0.05 -0.01 -0.02 14 1 0.06 0.02 -0.14 -0.10 0.00 0.14 0.27 -0.02 -0.28 15 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 16 6 -0.02 -0.08 0.02 0.05 -0.06 -0.02 -0.01 0.07 -0.02 17 6 0.02 0.08 0.02 -0.05 0.06 -0.02 -0.01 0.07 0.02 18 1 0.06 0.35 -0.12 -0.06 0.38 0.28 -0.08 -0.52 0.11 19 1 -0.06 -0.35 -0.12 0.06 -0.38 0.28 -0.08 -0.52 -0.11 20 6 -0.02 -0.02 0.00 -0.01 -0.03 -0.01 -0.03 0.00 0.01 21 8 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 22 6 0.02 0.02 0.00 0.01 0.03 -0.01 -0.03 0.00 -0.01 23 8 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 43 44 45 A" A" A" Frequencies -- 1332.8993 1344.0008 1356.5838 Red. masses -- 1.4052 1.3204 1.5413 Frc consts -- 1.4709 1.4053 1.6712 IR Inten -- 1.5099 0.0751 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.01 -0.02 0.04 0.02 -0.04 0.00 2 6 -0.04 -0.04 0.01 0.07 -0.05 -0.01 -0.03 0.07 0.02 3 6 0.04 0.04 0.01 -0.07 0.05 -0.01 0.03 -0.07 0.02 4 6 -0.01 0.02 0.02 -0.01 0.02 0.04 -0.02 0.04 0.00 5 1 -0.04 0.09 -0.15 -0.09 0.17 -0.26 0.00 0.00 -0.06 6 1 0.04 -0.09 -0.15 0.09 -0.17 -0.26 0.00 0.00 -0.06 7 1 -0.22 -0.33 0.01 0.44 -0.20 -0.02 0.01 0.21 0.03 8 1 0.22 0.33 0.01 -0.44 0.20 -0.02 -0.01 -0.21 0.03 9 6 -0.03 0.00 -0.01 -0.01 0.00 -0.05 -0.09 0.00 -0.07 10 1 0.06 0.01 0.09 0.19 -0.01 0.21 0.11 0.01 0.16 11 1 0.00 -0.01 0.02 0.07 0.00 0.08 0.33 -0.03 0.47 12 6 0.03 0.00 -0.01 0.01 0.00 -0.05 0.09 0.00 -0.07 13 1 -0.06 -0.01 0.09 -0.19 0.01 0.21 -0.11 -0.01 0.16 14 1 0.00 0.01 0.02 -0.07 0.00 0.08 -0.33 0.03 0.47 15 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.05 -0.05 -0.08 0.00 -0.03 0.02 0.00 0.05 0.00 17 6 -0.05 0.05 -0.08 0.00 0.03 0.02 0.00 -0.05 0.00 18 1 -0.18 0.04 0.50 0.06 0.21 -0.13 -0.03 -0.23 0.05 19 1 0.18 -0.04 0.50 -0.06 -0.21 -0.13 0.03 0.23 0.05 20 6 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 21 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.02 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 23 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A' A' A" Frequencies -- 1360.9133 1391.8536 1403.6638 Red. masses -- 1.7094 1.4076 1.7069 Frc consts -- 1.8653 1.6066 1.9814 IR Inten -- 5.2204 0.0032 0.9454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.06 0.12 -0.07 2 6 -0.02 -0.10 0.04 -0.08 0.02 -0.03 0.03 -0.06 0.04 3 6 -0.02 -0.10 -0.04 -0.08 0.02 0.03 -0.03 0.06 0.04 4 6 -0.01 0.02 0.01 0.01 -0.01 0.00 0.06 -0.12 -0.07 5 1 -0.04 0.03 -0.03 0.00 -0.03 0.01 0.12 -0.23 0.52 6 1 -0.04 0.03 0.03 0.00 -0.03 -0.01 -0.12 0.23 0.52 7 1 0.14 0.54 -0.04 0.48 -0.02 0.02 0.10 -0.14 0.04 8 1 0.14 0.54 0.04 0.48 -0.02 -0.02 -0.10 0.14 0.04 9 6 0.01 0.02 0.03 -0.02 0.00 -0.10 -0.03 0.00 -0.05 10 1 -0.15 0.00 -0.16 0.26 -0.01 0.25 0.16 -0.02 0.23 11 1 0.05 -0.02 0.00 0.22 -0.01 0.23 0.05 0.02 0.12 12 6 0.01 0.02 -0.03 -0.02 0.00 0.10 0.03 0.00 -0.05 13 1 -0.15 0.00 0.16 0.26 -0.01 -0.25 -0.16 0.02 0.23 14 1 0.05 -0.02 0.00 0.22 -0.01 -0.23 -0.05 -0.02 0.12 15 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.13 0.01 -0.01 0.02 0.01 -0.01 -0.02 17 6 0.00 0.00 -0.13 0.01 -0.01 -0.02 -0.01 0.01 -0.02 18 1 0.17 0.06 -0.26 0.05 0.09 -0.08 -0.02 0.01 0.06 19 1 0.17 0.06 0.26 0.05 0.09 0.08 0.02 -0.01 0.06 20 6 -0.01 0.03 0.02 0.00 0.00 0.00 0.01 0.00 0.00 21 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A" A' A' Frequencies -- 1527.3385 1546.3448 1689.0535 Red. masses -- 1.0746 1.0924 5.7577 Frc consts -- 1.4770 1.5391 9.6779 IR Inten -- 1.9840 5.3424 1.9541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.05 0.46 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.06 3 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.06 4 6 0.00 0.01 0.00 0.00 0.00 0.01 0.02 -0.05 -0.46 5 1 0.00 0.01 -0.02 0.00 -0.01 0.00 -0.19 0.37 -0.12 6 1 0.00 -0.01 -0.02 0.00 -0.01 0.00 -0.19 0.37 0.12 7 1 -0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.14 0.25 0.07 8 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.14 0.25 -0.07 9 6 0.04 0.00 -0.04 -0.05 0.00 0.03 -0.01 0.00 -0.01 10 1 -0.34 -0.30 0.23 0.33 0.31 -0.24 0.07 0.04 -0.01 11 1 -0.29 0.31 0.23 0.29 -0.32 -0.24 0.05 -0.04 0.00 12 6 -0.04 0.00 -0.04 -0.05 0.00 -0.03 -0.01 0.00 0.01 13 1 0.34 0.30 0.23 0.33 0.31 0.24 0.07 0.04 0.01 14 1 0.29 -0.31 0.23 0.29 -0.32 0.24 0.05 -0.04 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 18 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.03 0.02 19 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.03 -0.02 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A" A' A" Frequencies -- 1869.2845 1936.6181 3061.7001 Red. masses -- 13.1035 12.9294 1.0634 Frc consts -- 26.9768 28.5704 5.8732 IR Inten -- 506.6945 125.4383 16.1907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 0.00 -0.03 -0.01 -0.01 -0.03 -0.02 0.00 0.00 -0.05 8 1 0.00 0.03 -0.01 -0.01 -0.03 0.02 0.00 0.00 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.03 10 1 -0.02 -0.01 -0.01 -0.01 0.00 -0.02 -0.26 0.51 0.21 11 1 -0.02 0.01 0.01 -0.01 0.01 -0.01 -0.17 -0.28 0.11 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.03 13 1 0.02 0.01 -0.01 -0.01 0.00 0.02 0.26 -0.51 0.21 14 1 0.02 -0.01 0.01 -0.01 0.01 0.01 0.17 0.28 0.11 15 8 0.00 0.00 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 16 6 -0.02 0.03 0.04 -0.02 0.03 0.03 0.00 0.00 0.00 17 6 0.02 -0.03 0.04 -0.02 0.03 -0.03 0.00 0.00 0.00 18 1 0.02 -0.03 -0.05 0.00 -0.05 -0.05 0.00 0.00 0.00 19 1 -0.02 0.03 -0.05 0.00 -0.05 0.05 0.00 0.00 0.00 20 6 -0.13 0.28 -0.49 0.12 -0.24 0.53 0.00 0.00 0.00 21 8 0.08 -0.15 0.35 -0.07 0.14 -0.33 0.00 0.00 0.00 22 6 0.13 -0.28 -0.49 0.12 -0.24 -0.53 0.00 0.00 0.00 23 8 -0.08 0.15 0.35 -0.07 0.14 0.33 0.00 0.00 0.00 55 56 57 A' A" A' Frequencies -- 3072.4203 3087.5221 3097.8696 Red. masses -- 1.0630 1.0859 1.0852 Frc consts -- 5.9120 6.0989 6.1359 IR Inten -- 29.3483 2.2759 9.6454 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 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.14 8 1 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.14 9 6 0.04 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.25 0.49 0.21 0.01 -0.02 -0.01 0.01 -0.02 -0.01 11 1 -0.18 -0.31 0.13 -0.01 -0.01 0.01 0.01 0.01 0.00 12 6 0.04 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.25 0.49 -0.21 -0.01 0.02 -0.01 0.01 -0.02 0.01 14 1 -0.18 -0.31 -0.13 0.01 0.01 0.01 0.01 0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.05 0.00 -0.02 -0.05 0.00 -0.02 17 6 0.00 0.00 0.00 0.05 0.00 -0.02 -0.05 0.00 0.02 18 1 0.00 0.00 0.00 0.65 -0.02 0.27 0.64 -0.02 0.27 19 1 0.00 0.00 0.00 -0.65 0.02 0.27 0.64 -0.02 -0.27 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A" A" A' Frequencies -- 3099.5158 3114.9553 3116.1970 Red. masses -- 1.1035 1.0866 1.0928 Frc consts -- 6.2460 6.2121 6.2523 IR Inten -- 0.6317 39.9035 10.8234 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 -0.06 0.00 0.00 0.05 3 6 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.02 -0.04 -0.03 -0.01 0.03 0.02 6 1 0.00 0.00 0.00 -0.02 0.04 -0.03 -0.01 0.03 -0.02 7 1 0.00 0.00 0.06 0.02 -0.01 0.69 0.01 -0.01 0.59 8 1 0.00 0.00 0.06 -0.02 0.01 0.69 0.01 -0.01 -0.59 9 6 -0.01 -0.06 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 10 1 -0.15 0.27 0.12 -0.01 0.01 0.00 -0.11 0.20 0.09 11 1 0.31 0.48 -0.21 -0.04 -0.06 0.03 0.14 0.21 -0.10 12 6 0.01 0.06 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 13 1 0.15 -0.27 0.12 0.01 -0.01 0.00 -0.11 0.20 -0.09 14 1 -0.31 -0.48 -0.21 0.04 0.06 0.03 0.14 0.21 0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 18 1 0.03 0.00 0.01 0.07 0.00 0.03 0.11 0.00 0.05 19 1 -0.03 0.00 0.01 -0.07 0.00 0.03 0.11 0.00 -0.05 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A' A" A' Frequencies -- 3119.0179 3189.6194 3211.0901 Red. masses -- 1.0989 1.0859 1.1019 Frc consts -- 6.2984 6.5089 6.6939 IR Inten -- 27.7023 5.4619 23.1915 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 -0.03 0.02 -0.04 -0.04 2 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.04 -0.03 0.02 -0.04 0.04 5 1 0.01 -0.02 -0.01 -0.26 0.52 0.39 -0.26 0.52 0.40 6 1 0.01 -0.02 0.01 0.26 -0.52 0.39 -0.26 0.52 -0.40 7 1 -0.01 0.01 -0.35 0.00 0.00 0.05 0.00 0.00 -0.04 8 1 -0.01 0.01 0.35 0.00 0.00 0.05 0.00 0.00 0.04 9 6 -0.01 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.13 0.23 0.11 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.27 0.42 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.13 0.23 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.27 0.42 0.19 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.07 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1420.624461988.325972678.78849 X -0.00446 0.00000 0.99999 Y 0.99999 0.00000 0.00446 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06097 0.04356 0.03233 Rotational constants (GHZ): 1.27039 0.90767 0.67372 Zero-point vibrational energy 489267.5 (Joules/Mol) 116.93774 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.17 201.65 237.14 268.97 384.34 (Kelvin) 461.12 551.40 553.16 626.10 763.88 821.71 851.68 892.03 918.54 970.77 997.05 1056.60 1110.90 1164.75 1207.88 1218.49 1237.08 1328.91 1352.64 1389.22 1390.57 1402.26 1455.96 1489.80 1502.47 1571.96 1577.35 1586.68 1654.29 1674.25 1740.46 1785.21 1812.43 1823.86 1833.11 1888.12 1890.37 1917.74 1933.71 1951.82 1958.05 2002.56 2019.56 2197.50 2224.84 2430.17 2689.48 2786.36 4405.10 4420.52 4442.25 4457.14 4459.51 4481.72 4483.51 4487.57 4589.15 4620.04 Zero-point correction= 0.186352 (Hartree/Particle) Thermal correction to Energy= 0.195761 Thermal correction to Enthalpy= 0.196706 Thermal correction to Gibbs Free Energy= 0.151405 Sum of electronic and zero-point Energies= -612.569426 Sum of electronic and thermal Energies= -612.560017 Sum of electronic and thermal Enthalpies= -612.559073 Sum of electronic and thermal Free Energies= -612.604373 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.842 38.754 95.342 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.404 Vibrational 121.065 32.792 23.500 Vibration 1 0.597 1.973 4.438 Vibration 2 0.615 1.913 2.802 Vibration 3 0.623 1.886 2.494 Vibration 4 0.632 1.858 2.258 Vibration 5 0.672 1.733 1.615 Vibration 6 0.706 1.634 1.308 Vibration 7 0.752 1.506 1.026 Vibration 8 0.753 1.503 1.022 Vibration 9 0.796 1.394 0.842 Vibration 10 0.886 1.182 0.585 Vibration 11 0.927 1.094 0.502 Vibration 12 0.949 1.049 0.464 Vibration 13 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.228290D-69 -69.641513 -160.355510 Total V=0 0.118671D+17 16.074346 37.012549 Vib (Bot) 0.248240D-83 -83.605128 -192.507921 Vib (Bot) 1 0.340835D+01 0.532545 1.226229 Vib (Bot) 2 0.145077D+01 0.161598 0.372094 Vib (Bot) 3 0.122474D+01 0.088044 0.202729 Vib (Bot) 4 0.107176D+01 0.030099 0.069306 Vib (Bot) 5 0.724535D+00 -0.139940 -0.322225 Vib (Bot) 6 0.586367D+00 -0.231831 -0.533810 Vib (Bot) 7 0.470708D+00 -0.327248 -0.753517 Vib (Bot) 8 0.468806D+00 -0.329006 -0.757565 Vib (Bot) 9 0.398786D+00 -0.399260 -0.919330 Vib (Bot) 10 0.300966D+00 -0.521483 -1.200759 Vib (Bot) 11 0.269184D+00 -0.569950 -1.312358 Vib (Bot) 12 0.254336D+00 -0.594592 -1.369098 Vib (Bot) 13 0.235879D+00 -0.627311 -1.444437 Vib (V=0) 0.129042D+03 2.110731 4.860138 Vib (V=0) 1 0.394483D+01 0.596029 1.372406 Vib (V=0) 2 0.203451D+01 0.308461 0.710257 Vib (V=0) 3 0.182287D+01 0.260756 0.600413 Vib (V=0) 4 0.168266D+01 0.225996 0.520374 Vib (V=0) 5 0.138031D+01 0.139978 0.322311 Vib (V=0) 6 0.127060D+01 0.104009 0.239490 Vib (V=0) 7 0.118671D+01 0.074343 0.171182 Vib (V=0) 8 0.118540D+01 0.073867 0.170084 Vib (V=0) 9 0.113955D+01 0.056735 0.130638 Vib (V=0) 10 0.108359D+01 0.034866 0.080282 Vib (V=0) 11 0.106786D+01 0.028513 0.065653 Vib (V=0) 12 0.106097D+01 0.025703 0.059183 Vib (V=0) 13 0.105285D+01 0.022365 0.051497 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.984689D+06 5.993299 13.800081 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001319 0.000000897 0.000003137 2 6 0.000000656 -0.000002544 0.000000773 3 6 0.000000656 -0.000002544 -0.000000773 4 6 0.000001319 0.000000897 -0.000003137 5 1 0.000000511 -0.000001093 0.000000133 6 1 0.000000511 -0.000001093 -0.000000133 7 1 0.000000245 0.000000202 -0.000000375 8 1 0.000000245 0.000000202 0.000000375 9 6 -0.000000809 0.000001635 -0.000000156 10 1 -0.000000123 0.000001134 -0.000000457 11 1 0.000000455 0.000000061 -0.000000673 12 6 -0.000000809 0.000001635 0.000000156 13 1 -0.000000123 0.000001134 0.000000457 14 1 0.000000455 0.000000061 0.000000673 15 8 -0.000000867 0.000002376 0.000000000 16 6 -0.000001774 -0.000001561 0.000002438 17 6 -0.000001774 -0.000001561 -0.000002438 18 1 -0.000000064 -0.000001127 0.000000000 19 1 -0.000000064 -0.000001127 0.000000000 20 6 0.000001681 0.000003865 0.000011656 21 8 -0.000001664 -0.000002656 -0.000006825 22 6 0.000001681 0.000003865 -0.000011656 23 8 -0.000001664 -0.000002656 0.000006825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011656 RMS 0.000002709 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 --- 0.00091 0.00443 0.00616 0.00952 0.01103 Eigenvalues --- 0.01185 0.01849 0.02489 0.03815 0.03968 Eigenvalues --- 0.04552 0.04609 0.04676 0.04875 0.04942 Eigenvalues --- 0.05010 0.05081 0.05209 0.05586 0.05921 Eigenvalues --- 0.06046 0.07449 0.07987 0.08186 0.10176 Eigenvalues --- 0.11368 0.11750 0.13231 0.14334 0.14368 Eigenvalues --- 0.16919 0.17444 0.19305 0.21093 0.21683 Eigenvalues --- 0.26237 0.26718 0.28425 0.30203 0.33224 Eigenvalues --- 0.36088 0.36502 0.47036 0.48066 0.51030 Eigenvalues --- 0.51117 0.54100 0.57447 0.62902 0.70177 Eigenvalues --- 0.75017 0.75404 0.77005 0.79351 0.83698 Eigenvalues --- 0.85314 0.90120 0.91592 0.91901 0.94882 Eigenvalues --- 1.43134 1.78669 1.89892 Angle between quadratic step and forces= 80.59 degrees. ClnCor: largest displacement from symmetrization is 1.75D-11 for atom 13. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.16D-16 for atom 4. TrRot= 0.000007 -0.000004 0.000000 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.29181 0.00000 0.00000 0.00000 0.00000 1.29181 Y1 4.41476 0.00000 0.00000 -0.00001 -0.00001 4.41475 Z1 -1.26509 0.00000 0.00000 0.00000 0.00000 -1.26508 X2 0.07341 0.00000 0.00000 -0.00002 -0.00002 0.07339 Y2 2.11150 0.00000 0.00000 -0.00001 -0.00001 2.11149 Z2 -2.45100 0.00000 0.00000 0.00000 0.00000 -2.45099 X3 0.07341 0.00000 0.00000 -0.00002 -0.00002 0.07339 Y3 2.11150 0.00000 0.00000 -0.00001 -0.00001 2.11149 Z3 2.45100 0.00000 0.00000 0.00000 0.00000 2.45099 X4 1.29181 0.00000 0.00000 0.00000 0.00000 1.29181 Y4 4.41476 0.00000 0.00000 -0.00001 -0.00001 4.41475 Z4 1.26509 0.00000 0.00000 0.00000 0.00000 1.26508 X5 2.06265 0.00000 0.00000 0.00003 0.00002 2.06267 Y5 5.93048 0.00000 0.00000 -0.00003 -0.00003 5.93044 Z5 -2.41594 0.00000 0.00000 0.00000 0.00000 -2.41595 X6 2.06265 0.00000 0.00000 0.00003 0.00002 2.06267 Y6 5.93048 0.00000 0.00000 -0.00003 -0.00003 5.93044 Z6 2.41594 0.00000 0.00000 0.00000 0.00000 2.41595 X7 0.12157 0.00000 0.00000 -0.00002 -0.00002 0.12155 Y7 2.14086 0.00000 0.00000 0.00000 0.00000 2.14085 Z7 4.51514 0.00000 0.00000 -0.00001 -0.00001 4.51513 X8 0.12157 0.00000 0.00000 -0.00002 -0.00002 0.12155 Y8 2.14086 0.00000 0.00000 0.00000 0.00000 2.14085 Z8 -4.51514 0.00000 0.00000 0.00001 0.00001 -4.51513 X9 -2.69297 0.00000 0.00000 -0.00002 -0.00002 -2.69300 Y9 1.96130 0.00000 0.00000 0.00003 0.00002 1.96133 Z9 1.46966 0.00000 0.00000 0.00000 0.00000 1.46966 X10 -3.61612 0.00000 0.00000 -0.00006 -0.00005 -3.61617 Y10 0.26625 0.00000 0.00000 0.00005 0.00004 0.26628 Z10 2.22156 0.00000 0.00000 0.00000 0.00000 2.22156 X11 -3.74650 0.00000 0.00000 0.00000 0.00000 -3.74650 Y11 3.58099 0.00000 0.00000 0.00005 0.00004 3.58103 Z11 2.20519 0.00000 0.00000 -0.00001 -0.00001 2.20518 X12 -2.69297 0.00000 0.00000 -0.00002 -0.00002 -2.69300 Y12 1.96130 0.00000 0.00000 0.00003 0.00002 1.96133 Z12 -1.46966 0.00000 0.00000 0.00000 0.00000 -1.46966 X13 -3.61612 0.00000 0.00000 -0.00006 -0.00005 -3.61617 Y13 0.26625 0.00000 0.00000 0.00005 0.00004 0.26628 Z13 -2.22156 0.00000 0.00000 0.00000 0.00000 -2.22156 X14 -3.74650 0.00000 0.00000 0.00000 0.00000 -3.74650 Y14 3.58099 0.00000 0.00000 0.00005 0.00004 3.58103 Z14 -2.20519 0.00000 0.00000 0.00001 0.00001 -2.20518 X15 -0.30925 0.00000 0.00000 -0.00002 0.00000 -0.30925 Y15 -4.06557 0.00000 0.00000 0.00001 0.00001 -4.06556 Z15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X16 1.56505 0.00000 0.00000 -0.00002 -0.00001 1.56504 Y16 -0.23345 0.00000 0.00000 0.00000 0.00000 -0.23345 Z16 1.45484 0.00000 0.00000 0.00000 0.00000 1.45484 X17 1.56505 0.00000 0.00000 -0.00002 -0.00001 1.56504 Y17 -0.23345 0.00000 0.00000 0.00000 0.00000 -0.23345 Z17 -1.45484 0.00000 0.00000 0.00000 0.00000 -1.45484 X18 3.47223 0.00000 0.00000 -0.00002 -0.00001 3.47221 Y18 -0.20922 0.00000 0.00000 0.00000 0.00000 -0.20921 Z18 2.25437 0.00000 0.00000 0.00000 0.00000 2.25437 X19 3.47223 0.00000 0.00000 -0.00002 -0.00001 3.47221 Y19 -0.20922 0.00000 0.00000 0.00000 0.00000 -0.20921 Z19 -2.25437 0.00000 0.00000 0.00000 0.00000 -2.25437 X20 0.34802 0.00000 0.00000 0.00001 0.00003 0.34804 Y20 -2.73561 0.00000 0.00000 -0.00001 -0.00001 -2.73562 Z20 -2.17431 0.00001 0.00000 0.00001 0.00001 -2.17430 X21 -0.07109 0.00000 0.00000 0.00008 0.00009 -0.07100 Y21 -3.56976 0.00000 0.00000 -0.00004 -0.00004 -3.56980 Z21 -4.23597 -0.00001 0.00000 0.00000 0.00000 -4.23597 X22 0.34802 0.00000 0.00000 0.00001 0.00003 0.34804 Y22 -2.73561 0.00000 0.00000 -0.00001 -0.00001 -2.73562 Z22 2.17431 -0.00001 0.00000 -0.00001 -0.00001 2.17430 X23 -0.07109 0.00000 0.00000 0.00008 0.00009 -0.07100 Y23 -3.56976 0.00000 0.00000 -0.00004 -0.00004 -3.56980 Z23 4.23597 0.00001 0.00000 0.00000 0.00000 4.23597 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000094 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-2.191602D-10 Optimization completed. -- Stationary point found. 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SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 44 minutes 13.3 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 07:35:25 2014.