Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/rzepa/run/65356/Gau-31314.inp -scrdir=/home/rzepa/run/65356/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 31315. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 3-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=19800MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2866440.cx1b/rwf ---------------------------------------------------------------------- # freq wb97xd/6-311g(d,p) # scf=(fermi,maxcycles=512,vshift=400) scrf= (cpcm,solvent=dibutylether) integral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=2,72=106,74=-58,75=-5/1,2,3; 4//1; 5/5=2,7=512,10=400,22=13,38=5,53=106,98=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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Mn -0.18191 0.2758 -0.00006 C -0.20987 0.13419 1.85376 C -0.35507 -1.68304 0.00066 C 0.4681 2.0142 -0.00014 C -0.20588 0.13242 -1.85381 C -1.90833 0.71559 -0.00214 O -0.25592 0.01317 2.98203 O 0.80774 -2.05028 0.00192 O -3.03014 0.93754 -0.00346 O -0.24951 0.01032 -2.98206 O 0.85178 3.08545 -0.00019 C -1.50266 -2.64985 0.00009 H -1.15255 -3.68429 0.0016 H -2.12839 -2.45809 0.87658 H -2.12583 -2.45988 -0.87863 C 2.83858 -0.09191 0.00314 O 3.77671 -0.7115 0.00087 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 25 0 -0.181908 0.275800 -0.000064 2 6 0 -0.209866 0.134192 1.853756 3 6 0 -0.355072 -1.683039 0.000656 4 6 0 0.468100 2.014199 -0.000141 5 6 0 -0.205881 0.132421 -1.853808 6 6 0 -1.908329 0.715593 -0.002142 7 8 0 -0.255924 0.013171 2.982029 8 8 0 0.807741 -2.050275 0.001922 9 8 0 -3.030143 0.937535 -0.003463 10 8 0 -0.249508 0.010324 -2.982064 11 8 0 0.851782 3.085446 -0.000194 12 6 0 -1.502662 -2.649845 0.000085 13 1 0 -1.152552 -3.684294 0.001604 14 1 0 -2.128391 -2.458086 0.876578 15 1 0 -2.125832 -2.459879 -0.878633 16 6 0 2.838575 -0.091914 0.003139 17 8 0 3.776713 -0.711500 0.000867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.859431 0.000000 3 C 1.966478 2.599499 0.000000 4 C 1.855948 2.725986 3.787767 0.000000 5 C 1.859435 3.707567 2.599460 2.726063 0.000000 6 C 1.781559 2.582085 2.857630 2.708098 2.582070 7 O 2.994550 1.135679 3.431551 3.663559 4.837566 8 O 2.527852 3.039195 1.219425 4.078641 3.038968 9 O 2.924098 3.471107 3.744787 3.660180 3.471086 10 O 2.994557 4.837569 3.431507 3.663651 1.135682 11 O 2.993764 3.643368 4.918836 1.137885 3.643473 12 C 3.209952 3.585844 1.500559 5.063320 3.586023 13 H 4.077315 4.347408 2.154297 5.924469 4.348109 14 H 3.468635 3.369795 2.124288 5.245163 4.226320 15 H 3.469101 4.226829 2.124199 5.245723 3.370044 16 C 3.042785 3.573360 3.568062 3.170942 3.573135 17 O 4.079883 4.476740 4.244471 4.286765 4.473598 6 7 8 9 10 6 C 0.000000 7 O 3.482688 0.000000 8 O 3.876478 3.777596 0.000000 9 O 1.143559 4.178983 4.863784 0.000000 10 O 3.482675 5.964097 3.777303 4.178961 0.000000 11 O 3.637914 4.422617 5.135910 4.436539 4.422755 12 C 3.389800 4.187840 2.386933 3.899039 4.188091 13 H 4.464327 4.833024 2.552012 4.988655 4.834042 14 H 3.300426 3.747822 3.090664 3.621860 4.950997 15 H 3.301389 4.951489 3.090146 3.622999 3.747922 16 C 4.815101 4.296598 2.821253 5.958327 4.296294 17 O 5.861425 5.067015 3.256857 7.003758 5.062545 11 12 13 14 15 11 O 0.000000 12 C 6.199756 0.000000 13 H 7.060222 1.092092 0.000000 14 H 6.354597 1.093868 1.794834 0.000000 15 H 6.355192 1.093880 1.794793 1.755214 0.000000 16 C 3.747396 5.038785 5.369757 5.570675 5.570468 17 O 4.792914 5.623965 5.756315 6.219943 6.218552 16 17 16 C 0.000000 17 O 1.124275 0.000000 Stoichiometry C7H3MnO6 Framework group C1[X(C7H3MnO6)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.181908 0.275800 0.000064 2 6 0 0.209866 0.134192 -1.853756 3 6 0 0.355072 -1.683039 -0.000656 4 6 0 -0.468100 2.014199 0.000141 5 6 0 0.205881 0.132421 1.853808 6 6 0 1.908329 0.715593 0.002142 7 8 0 0.255924 0.013171 -2.982029 8 8 0 -0.807741 -2.050275 -0.001922 9 8 0 3.030143 0.937535 0.003463 10 8 0 0.249508 0.010324 2.982064 11 8 0 -0.851782 3.085446 0.000194 12 6 0 1.502662 -2.649845 -0.000085 13 1 0 1.152552 -3.684294 -0.001604 14 1 0 2.128391 -2.458086 -0.876578 15 1 0 2.125832 -2.459879 0.878633 16 6 0 -2.838575 -0.091914 -0.003139 17 8 0 -3.776713 -0.711499 -0.000867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6225303 0.5297187 0.4912019 Standard basis: 6-311G(d,p) (5D, 7F) There are 298 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 298 basis functions, 521 primitive gaussians, 317 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1136.6148200365 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1136.6032578408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : DiButylEther, Eps= 3.047300 Eps(inf)= 1.957761 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Mn 1 1.481 1.100 0.181908 0.275800 0.000064 2 C 2 1.926 1.100 0.209866 0.134192 -1.853756 3 C 3 1.926 1.100 0.355072 -1.683039 -0.000656 4 C 4 1.926 1.100 -0.468100 2.014199 0.000141 5 C 5 1.926 1.100 0.205881 0.132421 1.853808 6 C 6 1.926 1.100 1.908329 0.715593 0.002142 7 O 7 1.750 1.100 0.255924 0.013171 -2.982029 8 O 8 1.750 1.100 -0.807741 -2.050275 -0.001922 9 O 9 1.750 1.100 3.030143 0.937535 0.003463 10 O 10 1.750 1.100 0.249508 0.010324 2.982064 11 O 11 1.750 1.100 -0.851782 3.085446 0.000194 12 C 12 1.926 1.100 1.502662 -2.649845 -0.000085 13 H 13 1.443 1.100 1.152552 -3.684294 -0.001604 14 H 14 1.443 1.100 2.128391 -2.458086 -0.876578 15 H 15 1.443 1.100 2.125832 -2.459879 0.878633 16 C 16 1.926 1.100 -2.838575 -0.091914 -0.003139 17 O 17 1.750 1.100 -3.776713 -0.711499 -0.000867 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T NBF= 298 NBsUse= 298 1.00D-06 NBFU= 298 Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.400 hartree. No special actions if energy rises. Dynamic level shift is on during FON iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Restarting incremental Fock formation. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00378 SCF Done: E(RwB97XD) = -1870.83071297 A.U. after 30 cycles Convg = 0.6659D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 298 NBasis= 298 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 298 NOA= 59 NOB= 59 NVA= 239 NVB= 239 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 3.0473, EpsInf= 1.9578) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 2.61D-14 1.85D-09 XBig12= 7.08D+01 3.89D+00. AX will form 51 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 51 vectors produced by pass 1 Test12= 2.61D-14 1.85D-09 XBig12= 2.15D+01 1.04D+00. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 51 vectors produced by pass 2 Test12= 2.61D-14 1.85D-09 XBig12= 1.10D+00 2.13D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 51 vectors produced by pass 3 Test12= 2.61D-14 1.85D-09 XBig12= 2.92D-02 2.95D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 51 vectors produced by pass 4 Test12= 2.61D-14 1.85D-09 XBig12= 4.96D-04 4.49D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 51 vectors produced by pass 5 Test12= 2.61D-14 1.85D-09 XBig12= 5.35D-06 3.79D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 51 vectors produced by pass 6 Test12= 2.61D-14 1.85D-09 XBig12= 4.07D-08 4.90D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 42 vectors produced by pass 7 Test12= 2.61D-14 1.85D-09 XBig12= 2.96D-10 2.51D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 19 vectors produced by pass 8 Test12= 2.61D-14 1.85D-09 XBig12= 2.33D-12 1.82D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 2.61D-14 1.85D-09 XBig12= 1.87D-14 1.69D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 10 Test12= 2.61D-14 1.85D-09 XBig12= 1.97D-16 2.98D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 422 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 142.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -235.68159 -27.45559 -23.52689 -23.52455 -23.52081 Alpha occ. eigenvalues -- -19.35285 -19.34377 -19.34376 -19.33365 -19.32254 Alpha occ. eigenvalues -- -19.25025 -10.41873 -10.41873 -10.41036 -10.40644 Alpha occ. eigenvalues -- -10.40503 -10.36788 -10.28689 -3.27100 -2.13139 Alpha occ. eigenvalues -- -2.12796 -2.11780 -1.27302 -1.26456 -1.26440 Alpha occ. eigenvalues -- -1.25432 -1.24371 -1.15666 -0.84493 -0.70516 Alpha occ. eigenvalues -- -0.67413 -0.67166 -0.66613 -0.66045 -0.63299 Alpha occ. eigenvalues -- -0.59515 -0.57940 -0.57852 -0.57394 -0.57087 Alpha occ. eigenvalues -- -0.56858 -0.56619 -0.56333 -0.56269 -0.54890 Alpha occ. eigenvalues -- -0.54850 -0.54057 -0.53348 -0.53197 -0.52359 Alpha occ. eigenvalues -- -0.52194 -0.50419 -0.47850 -0.45071 -0.44991 Alpha occ. eigenvalues -- -0.34398 -0.33415 -0.32832 -0.30114 Alpha virt. eigenvalues -- -0.01782 0.04014 0.04164 0.04767 0.05224 Alpha virt. eigenvalues -- 0.05842 0.06524 0.06597 0.07559 0.08799 Alpha virt. eigenvalues -- 0.09752 0.10467 0.10505 0.11608 0.16179 Alpha virt. eigenvalues -- 0.19527 0.20054 0.27618 0.28952 0.29671 Alpha virt. eigenvalues -- 0.31349 0.33361 0.35001 0.38318 0.38944 Alpha virt. eigenvalues -- 0.42839 0.43387 0.47161 0.48652 0.49689 Alpha virt. eigenvalues -- 0.52311 0.52860 0.54417 0.55239 0.57751 Alpha virt. eigenvalues -- 0.58033 0.59849 0.61935 0.62877 0.65449 Alpha virt. eigenvalues -- 0.65708 0.69288 0.70125 0.70485 0.71198 Alpha virt. eigenvalues -- 0.71575 0.72255 0.73546 0.73982 0.75024 Alpha virt. eigenvalues -- 0.76276 0.76741 0.77408 0.78208 0.78219 Alpha virt. eigenvalues -- 0.79132 0.81885 0.85011 0.86441 0.86839 Alpha virt. eigenvalues -- 0.89272 0.89612 0.90608 0.92256 0.93364 Alpha virt. eigenvalues -- 0.95464 0.96483 0.96915 1.01172 1.02199 Alpha virt. eigenvalues -- 1.05696 1.06276 1.06886 1.09441 1.12017 Alpha virt. eigenvalues -- 1.12383 1.17381 1.20074 1.22296 1.30930 Alpha virt. eigenvalues -- 1.31957 1.33223 1.34272 1.34291 1.34747 Alpha virt. eigenvalues -- 1.36230 1.39002 1.39982 1.41859 1.43475 Alpha virt. eigenvalues -- 1.45632 1.46775 1.47974 1.48496 1.49478 Alpha virt. eigenvalues -- 1.50420 1.51785 1.52568 1.53222 1.53668 Alpha virt. eigenvalues -- 1.53801 1.55637 1.57437 1.57778 1.60302 Alpha virt. eigenvalues -- 1.61567 1.63254 1.63559 1.65956 1.66869 Alpha virt. eigenvalues -- 1.69223 1.75949 1.78571 1.81221 1.83856 Alpha virt. eigenvalues -- 1.87331 1.89120 1.96667 1.99923 2.05961 Alpha virt. eigenvalues -- 2.07467 2.12030 2.14439 2.29075 2.36567 Alpha virt. eigenvalues -- 2.42577 2.43021 2.45732 2.52504 2.53806 Alpha virt. eigenvalues -- 2.57141 2.58198 2.58376 2.62680 2.63206 Alpha virt. eigenvalues -- 2.64083 2.68090 2.68913 2.70752 2.72756 Alpha virt. eigenvalues -- 2.75824 2.76091 2.77141 2.80688 2.84821 Alpha virt. eigenvalues -- 2.86290 2.86442 2.86848 2.87014 2.87069 Alpha virt. eigenvalues -- 2.87309 2.87629 2.87706 2.88714 2.88942 Alpha virt. eigenvalues -- 2.91268 2.92216 2.95747 2.97271 2.98918 Alpha virt. eigenvalues -- 3.00220 3.00471 3.08035 3.09011 3.12860 Alpha virt. eigenvalues -- 3.18337 3.20181 3.24422 3.36770 3.39707 Alpha virt. eigenvalues -- 3.41055 3.41176 3.41735 3.42410 3.43061 Alpha virt. eigenvalues -- 3.44535 3.45826 3.46218 3.47306 3.49200 Alpha virt. eigenvalues -- 3.49671 3.52741 3.54178 3.56561 3.58128 Alpha virt. eigenvalues -- 3.67089 3.74235 3.75485 3.76005 3.79582 Alpha virt. eigenvalues -- 3.87607 3.88425 3.94539 4.18841 4.88759 Alpha virt. eigenvalues -- 4.92312 4.92891 4.93983 4.95745 4.97236 Alpha virt. eigenvalues -- 4.98974 4.99280 5.02193 5.03478 5.04375 Alpha virt. eigenvalues -- 5.14956 5.52937 5.55236 5.56588 5.57758 Alpha virt. eigenvalues -- 5.60177 5.60565 5.62634 5.62804 5.70505 Alpha virt. eigenvalues -- 5.90338 6.15073 7.79370 7.81245 7.82282 Alpha virt. eigenvalues -- 23.77047 23.86121 23.89755 23.91224 23.97194 Alpha virt. eigenvalues -- 24.03956 24.04471 24.07391 31.19232 31.20064 Alpha virt. eigenvalues -- 31.20674 49.98530 50.04823 50.07265 50.07912 Alpha virt. eigenvalues -- 50.08071 50.10583 134.58923 713.97354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mn 23.338293 0.172650 0.092871 0.197457 0.172689 0.134159 2 C 0.172650 5.222435 -0.004197 -0.002477 -0.024736 -0.010865 3 C 0.092871 -0.004197 5.558844 -0.025054 -0.004214 0.039320 4 C 0.197457 -0.002477 -0.025054 5.227435 -0.002479 -0.006909 5 C 0.172689 -0.024736 -0.004214 -0.002479 5.222455 -0.010867 6 C 0.134159 -0.010865 0.039320 -0.006909 -0.010867 5.296042 7 O -0.008960 0.599320 -0.003145 -0.001998 0.000171 -0.002033 8 O 0.021583 -0.008641 0.395806 0.001202 -0.008645 -0.003552 9 O -0.006895 -0.003094 -0.004190 -0.002037 -0.003094 0.586506 10 O -0.008962 0.000171 -0.003144 -0.001997 0.599314 -0.002033 11 O -0.009668 -0.002294 0.000236 0.590494 -0.002294 -0.002138 12 C -0.014344 -0.006845 0.170770 0.000375 -0.006840 -0.019995 13 H 0.000776 0.000345 -0.028225 -0.000021 0.000345 0.000915 14 H -0.001470 0.001461 -0.019865 0.000000 0.000226 0.001215 15 H -0.001465 0.000227 -0.019850 0.000000 0.001459 0.001213 16 C 0.031020 -0.001727 -0.005249 -0.011997 -0.001718 -0.000663 17 O -0.000872 -0.000045 0.000048 0.000095 -0.000047 0.000002 7 8 9 10 11 12 1 Mn -0.008960 0.021583 -0.006895 -0.008962 -0.009668 -0.014344 2 C 0.599320 -0.008641 -0.003094 0.000171 -0.002294 -0.006845 3 C -0.003145 0.395806 -0.004190 -0.003144 0.000236 0.170770 4 C -0.001998 0.001202 -0.002037 -0.001997 0.590494 0.000375 5 C 0.000171 -0.008645 -0.003094 0.599314 -0.002294 -0.006840 6 C -0.002033 -0.003552 0.586506 -0.002033 -0.002138 -0.019995 7 O 7.581701 0.000033 0.000082 0.000000 0.000043 0.000516 8 O 0.000033 7.996917 -0.000002 0.000033 -0.000004 -0.078914 9 O 0.000082 -0.000002 7.632926 0.000082 0.000039 0.002617 10 O 0.000000 0.000033 0.000082 7.581711 0.000043 0.000515 11 O 0.000043 -0.000004 0.000039 0.000043 7.602097 0.000000 12 C 0.000516 -0.078914 0.002617 0.000515 0.000000 5.104289 13 H -0.000050 0.009216 -0.000030 -0.000050 0.000000 0.381741 14 H 0.000314 0.001358 0.000377 -0.000010 0.000000 0.382225 15 H -0.000010 0.001354 0.000375 0.000314 0.000000 0.382208 16 C -0.000163 0.010019 0.000000 -0.000163 -0.000359 0.000301 17 O 0.000001 -0.001868 0.000000 0.000001 -0.000001 -0.000007 13 14 15 16 17 1 Mn 0.000776 -0.001470 -0.001465 0.031020 -0.000872 2 C 0.000345 0.001461 0.000227 -0.001727 -0.000045 3 C -0.028225 -0.019865 -0.019850 -0.005249 0.000048 4 C -0.000021 0.000000 0.000000 -0.011997 0.000095 5 C 0.000345 0.000226 0.001459 -0.001718 -0.000047 6 C 0.000915 0.001215 0.001213 -0.000663 0.000002 7 O -0.000050 0.000314 -0.000010 -0.000163 0.000001 8 O 0.009216 0.001358 0.001354 0.010019 -0.001868 9 O -0.000030 0.000377 0.000375 0.000000 0.000000 10 O -0.000050 -0.000010 0.000314 -0.000163 0.000001 11 O 0.000000 0.000000 0.000000 -0.000359 -0.000001 12 C 0.381741 0.382225 0.382208 0.000301 -0.000007 13 H 0.530188 -0.016003 -0.015991 -0.000039 0.000001 14 H -0.016003 0.526246 -0.019560 -0.000017 0.000000 15 H -0.015991 -0.019560 0.526215 -0.000017 0.000000 16 C -0.000039 -0.000017 -0.000017 5.284017 0.600927 17 O 0.000001 0.000000 0.000000 0.600927 7.500061 Mulliken atomic charges: 1 1 Mn 0.891138 2 C 0.068313 3 C -0.140761 4 C 0.037912 5 C 0.068275 6 C -0.000316 7 O -0.165822 8 O -0.335894 9 O -0.203661 10 O -0.165823 11 O -0.176196 12 C -0.298610 13 H 0.136881 14 H 0.143504 15 H 0.143528 16 C 0.095829 17 O -0.098296 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 0.891138 2 C 0.068313 3 C -0.140761 4 C 0.037912 5 C 0.068275 6 C -0.000316 7 O -0.165822 8 O -0.335894 9 O -0.203661 10 O -0.165823 11 O -0.176196 12 C 0.125303 16 C 0.095829 17 O -0.098296 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mn -2.052115 2 C 1.474241 3 C 1.243534 4 C 1.572828 5 C 1.474272 6 C 1.338486 7 O -0.917919 8 O -1.129237 9 O -0.912025 10 O -0.917919 11 O -1.007064 12 C -0.208865 13 H -0.025938 14 H 0.029856 15 H 0.029875 16 C 0.359039 17 O -0.351049 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mn -2.052115 2 C 1.474241 3 C 1.243534 4 C 1.572828 5 C 1.474272 6 C 1.338486 7 O -0.917919 8 O -1.129237 9 O -0.912025 10 O -0.917919 11 O -1.007064 12 C -0.175072 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.359039 17 O -0.351049 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2760.0931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8645 Y= 0.0783 Z= 0.0005 Tot= 0.8680 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.5127 YY= -89.7365 ZZ= -88.0998 XY= -6.6035 XZ= 0.0014 YZ= -0.0041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2703 YY= -0.9535 ZZ= 0.6832 XY= -6.6035 XZ= 0.0014 YZ= -0.0041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.9043 YYY= -5.5769 ZZZ= 0.0121 XYY= 17.3649 XXY= 0.4839 XXZ= -0.0376 XZZ= -2.6484 YZZ= 4.0424 YYZ= 0.0143 XYZ= -0.0076 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1452.2763 YYYY= -1180.1929 ZZZZ= -949.2479 XXXY= -37.0157 XXXZ= -0.0753 YYYX= 11.3607 YYYZ= -0.0368 ZZZX= 0.1255 ZZZY= 0.0490 XXYY= -425.3858 XXZZ= -349.6427 YYZZ= -318.9961 XXYZ= -0.0271 YYXZ= -0.0307 ZZXY= 5.2405 N-N= 1.136603257841D+03 E-N=-6.699832205504D+03 KE= 1.868149476329D+03 Exact polarizability: 132.207 -9.669 153.727 -0.033 -0.016 142.160 Approx polarizability: 133.905 -0.307 141.570 -0.037 -0.019 146.265 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Full mass-weighted force constant matrix: Low frequencies --- -137.8131 -0.0044 -0.0043 -0.0039 4.2270 7.6407 Low frequencies --- 8.1243 28.1395 53.9693 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -137.8116 28.1329 53.9623 Red. masses -- 10.3767 14.9716 15.2280 Frc consts -- 0.1161 0.0070 0.0261 IR Inten -- 37.5463 0.0505 0.1677 Atom AN X Y Z X Y Z X Y Z 1 25 0.11 -0.06 0.00 0.00 0.00 0.08 -0.01 0.03 0.00 2 6 0.05 0.01 -0.01 -0.17 -0.03 0.08 -0.12 0.14 -0.02 3 6 0.18 0.05 0.00 0.00 0.00 0.11 0.02 0.04 0.00 4 6 -0.06 -0.12 0.00 0.00 0.00 0.12 0.13 0.08 0.00 5 6 0.05 0.01 0.01 0.17 0.03 0.08 -0.12 0.14 0.02 6 6 0.06 0.06 0.00 0.00 0.00 -0.09 0.04 -0.17 0.00 7 8 -0.01 0.04 -0.02 -0.27 -0.05 0.08 -0.26 0.27 -0.04 8 8 0.05 0.44 0.00 0.00 0.00 0.24 0.02 0.04 -0.01 9 8 0.06 0.06 0.00 0.00 0.00 -0.20 0.08 -0.39 0.00 10 8 -0.01 0.04 0.02 0.27 0.05 0.08 -0.26 0.27 0.04 11 8 -0.05 -0.12 0.00 0.00 0.00 0.15 0.30 0.14 0.00 12 6 -0.07 -0.21 0.00 0.00 0.00 0.01 0.02 0.04 0.01 13 1 -0.28 -0.14 0.00 0.00 0.00 0.09 0.03 0.04 0.00 14 1 -0.04 -0.33 0.00 -0.11 -0.03 -0.08 0.04 0.04 0.02 15 1 -0.04 -0.33 0.00 0.11 0.03 -0.08 0.01 0.04 0.02 16 6 -0.46 0.20 0.00 0.00 0.00 -0.17 -0.02 -0.20 0.01 17 8 -0.19 -0.20 0.00 0.00 0.00 -0.72 0.17 -0.48 0.00 4 5 6 A A A Frequencies -- 55.9097 71.3050 74.2100 Red. masses -- 2.8639 8.0160 11.7436 Frc consts -- 0.0053 0.0240 0.0381 IR Inten -- 2.8995 0.1153 0.1839 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.02 0.00 0.00 -0.02 -0.06 0.01 0.00 2 6 0.01 -0.01 0.03 -0.03 0.05 -0.03 0.12 0.08 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.08 -0.19 -0.01 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.03 -0.11 0.00 0.00 5 6 -0.01 0.01 0.03 0.03 -0.04 -0.03 0.12 0.08 0.00 6 6 0.00 0.00 0.03 0.00 0.00 -0.03 -0.04 -0.08 0.00 7 8 0.03 -0.03 0.03 -0.08 0.11 -0.04 0.38 0.21 0.00 8 8 0.00 0.00 0.17 0.01 0.00 0.11 -0.21 0.04 0.00 9 8 0.00 0.00 0.05 0.00 0.00 -0.06 -0.02 -0.17 0.00 10 8 -0.04 0.03 0.03 0.06 -0.11 -0.04 0.38 0.20 0.00 11 8 0.00 0.00 -0.05 0.00 0.00 0.11 -0.25 -0.05 0.00 12 6 0.00 0.00 -0.27 0.01 0.00 0.24 -0.25 -0.08 0.00 13 1 0.00 0.00 -0.03 0.01 0.00 0.13 -0.32 -0.06 0.00 14 1 -0.34 -0.10 -0.54 0.20 0.04 0.39 -0.23 -0.12 0.00 15 1 0.34 0.11 -0.54 -0.19 -0.04 0.39 -0.24 -0.12 0.01 16 6 0.00 0.00 -0.17 0.00 0.00 -0.64 0.07 -0.05 -0.01 17 8 0.00 0.00 0.06 0.00 0.01 0.22 0.16 -0.19 0.00 7 8 9 A A A Frequencies -- 75.5791 90.1611 92.8528 Red. masses -- 12.7126 11.7769 9.6557 Frc consts -- 0.0428 0.0564 0.0490 IR Inten -- 0.5659 0.0001 1.3298 Atom AN X Y Z X Y Z X Y Z 1 25 -0.03 0.08 0.00 0.00 0.00 0.04 -0.07 0.05 0.00 2 6 0.01 -0.08 0.02 -0.10 0.08 0.04 0.04 0.00 0.01 3 6 -0.16 0.06 0.00 0.00 0.00 0.00 0.03 0.06 0.00 4 6 0.12 0.14 0.00 0.00 0.00 -0.18 0.00 0.09 0.00 5 6 0.02 -0.08 -0.02 0.10 -0.08 0.04 0.04 0.00 -0.01 6 6 -0.04 0.14 0.00 0.00 0.00 0.15 -0.04 -0.06 0.00 7 8 0.07 -0.31 0.04 -0.27 0.21 0.02 0.22 -0.07 0.02 8 8 -0.18 0.14 0.00 0.00 0.00 0.01 0.08 -0.08 0.00 9 8 -0.07 0.27 0.00 0.00 0.00 0.33 -0.01 -0.21 0.00 10 8 0.07 -0.31 -0.05 0.27 -0.21 0.02 0.22 -0.07 -0.02 11 8 0.30 0.21 0.00 0.00 0.00 -0.55 0.15 0.14 0.00 12 6 -0.23 -0.02 0.00 0.00 0.00 -0.01 0.17 0.22 0.00 13 1 -0.31 0.01 0.00 0.00 0.00 -0.28 0.33 0.17 0.01 14 1 -0.21 -0.06 0.01 0.18 0.18 0.16 0.14 0.31 0.00 15 1 -0.22 -0.07 0.01 -0.18 -0.19 0.16 0.15 0.32 0.00 16 6 -0.02 -0.04 -0.02 0.00 0.00 0.01 -0.34 -0.14 0.00 17 8 0.19 -0.37 0.01 0.00 0.00 -0.02 -0.41 -0.05 0.00 10 11 12 A A A Frequencies -- 96.4838 100.3282 109.0360 Red. masses -- 5.9320 14.9285 1.5828 Frc consts -- 0.0325 0.0885 0.0111 IR Inten -- 0.1244 0.2819 1.1662 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.01 -0.04 -0.15 0.00 0.00 0.00 -0.03 2 6 0.04 0.08 0.01 0.00 0.02 -0.02 -0.01 0.00 -0.04 3 6 0.00 0.00 0.12 -0.04 -0.17 0.00 0.00 0.00 0.01 4 6 0.00 0.00 -0.05 0.13 -0.11 0.00 0.00 0.00 0.00 5 6 -0.04 -0.08 0.01 0.00 0.02 0.02 0.01 0.00 -0.04 6 6 0.00 0.00 -0.09 -0.11 0.08 0.00 0.00 0.00 0.02 7 8 0.13 0.24 0.00 0.09 0.31 -0.04 -0.05 0.00 -0.04 8 8 0.00 0.00 0.20 -0.03 -0.20 0.00 0.00 0.00 -0.04 9 8 0.00 0.00 -0.24 -0.19 0.47 0.00 0.00 0.00 0.11 10 8 -0.14 -0.24 0.00 0.09 0.31 0.04 0.05 0.00 -0.04 11 8 0.00 0.00 -0.14 0.45 0.00 0.00 0.00 0.00 0.05 12 6 0.00 0.00 0.12 -0.04 -0.18 0.00 0.00 0.00 0.09 13 1 0.00 0.00 0.55 -0.04 -0.18 0.00 0.00 0.00 0.62 14 1 -0.28 -0.29 -0.14 -0.03 -0.18 0.00 -0.32 -0.37 -0.23 15 1 0.27 0.28 -0.14 -0.04 -0.18 0.00 0.32 0.37 -0.23 16 6 0.00 0.00 0.15 -0.05 -0.14 0.00 0.00 0.00 0.02 17 8 0.00 0.00 -0.04 -0.17 0.04 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 125.2613 167.4606 224.4731 Red. masses -- 6.3740 13.3158 7.2952 Frc consts -- 0.0589 0.2200 0.2166 IR Inten -- 2.0761 9.8058 10.5254 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 -0.11 0.18 0.10 0.00 -0.05 0.02 0.00 2 6 0.00 -0.01 -0.13 0.09 0.05 0.01 -0.03 0.02 -0.01 3 6 0.00 0.00 0.07 -0.23 -0.04 0.00 0.20 0.06 0.00 4 6 0.00 0.00 -0.03 0.17 0.09 0.00 -0.13 0.01 0.00 5 6 0.00 0.01 -0.13 0.09 0.05 -0.01 -0.03 0.02 0.01 6 6 0.00 0.00 0.00 0.25 0.04 0.00 -0.08 0.06 0.00 7 8 0.01 0.04 -0.13 -0.11 0.01 0.01 0.03 -0.04 0.00 8 8 0.00 0.00 0.38 -0.19 -0.16 0.00 0.13 0.26 0.00 9 8 0.00 0.00 0.22 0.23 0.12 0.00 -0.06 -0.09 0.00 10 8 -0.01 -0.04 -0.13 -0.11 0.01 -0.01 0.03 -0.04 0.00 11 8 0.00 0.00 0.16 -0.19 -0.04 0.00 0.05 0.08 0.00 12 6 0.00 0.00 -0.03 -0.22 -0.05 0.00 -0.04 -0.23 0.00 13 1 0.00 0.00 -0.46 -0.25 -0.04 0.00 -0.35 -0.12 0.00 14 1 0.27 0.31 0.24 -0.22 -0.07 0.00 0.01 -0.42 0.00 15 1 -0.27 -0.31 0.23 -0.21 -0.07 0.00 0.01 -0.42 0.00 16 6 0.00 0.00 0.16 -0.01 -0.51 0.00 0.28 -0.41 0.00 17 8 0.00 0.00 -0.05 -0.34 -0.01 0.00 -0.09 0.14 0.00 16 17 18 A A A Frequencies -- 291.6920 366.3448 391.0116 Red. masses -- 5.5838 8.0979 14.0694 Frc consts -- 0.2799 0.6403 1.2674 IR Inten -- 24.7142 1.4177 4.4617 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 0.09 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 2 6 -0.01 0.05 0.00 0.37 -0.11 0.01 0.04 0.06 0.47 3 6 0.10 -0.14 0.00 0.00 0.00 0.29 0.01 -0.02 0.00 4 6 -0.04 0.15 0.00 0.00 0.00 -0.28 0.02 -0.17 0.00 5 6 -0.01 0.05 0.00 -0.37 0.11 0.01 0.04 0.07 -0.47 6 6 0.00 0.06 0.00 0.00 0.00 0.23 -0.04 0.07 0.00 7 8 0.01 -0.01 0.01 -0.16 0.05 -0.03 -0.04 0.04 0.48 8 8 0.14 -0.27 0.00 0.00 0.00 -0.08 0.02 0.00 0.00 9 8 0.02 -0.03 0.00 0.00 0.00 -0.13 -0.03 -0.04 0.00 10 8 0.01 -0.01 -0.01 0.16 -0.05 -0.03 -0.04 0.04 -0.48 11 8 -0.07 0.15 0.00 0.00 0.00 0.12 0.08 -0.16 0.00 12 6 0.00 -0.34 0.00 0.00 0.00 -0.04 0.00 -0.03 0.00 13 1 -0.28 -0.25 0.00 0.00 0.00 -0.32 -0.03 -0.02 0.00 14 1 0.04 -0.51 -0.01 -0.22 0.27 -0.15 0.00 -0.04 0.00 15 1 0.04 -0.51 0.01 0.22 -0.27 -0.15 0.00 -0.04 0.00 16 6 -0.12 0.16 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 391.5256 422.1819 422.9047 Red. masses -- 8.3564 15.1857 14.8842 Frc consts -- 0.7547 1.5947 1.5684 IR Inten -- 16.7875 82.8557 14.2242 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.08 0.00 0.00 0.25 -0.08 0.23 0.00 2 6 -0.27 -0.33 -0.03 -0.01 0.08 -0.36 -0.13 0.18 -0.14 3 6 0.00 0.00 0.28 0.00 0.00 0.14 0.02 0.05 0.00 4 6 0.00 0.00 -0.18 0.00 0.00 0.39 0.37 -0.43 0.00 5 6 0.27 0.33 -0.03 0.01 -0.08 -0.36 -0.13 0.18 0.14 6 6 0.00 0.00 -0.15 0.00 0.00 0.36 -0.06 0.14 0.00 7 8 0.10 0.12 -0.06 0.01 -0.08 -0.34 0.06 -0.08 -0.11 8 8 0.00 0.00 -0.16 0.00 0.00 0.00 0.07 -0.07 0.00 9 8 0.00 0.00 0.08 0.00 0.00 -0.14 -0.03 -0.06 0.00 10 8 -0.10 -0.12 -0.06 -0.01 0.08 -0.34 0.06 -0.08 0.11 11 8 0.00 0.00 0.08 0.00 0.00 -0.15 0.12 -0.53 0.00 12 6 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.04 -0.05 0.00 13 1 0.00 0.00 -0.30 0.00 0.00 -0.11 -0.22 0.01 0.00 14 1 -0.24 0.27 -0.15 -0.11 0.11 -0.07 -0.02 -0.15 -0.01 15 1 0.24 -0.27 -0.15 0.11 -0.11 -0.07 -0.01 -0.15 0.00 16 6 0.00 0.00 -0.02 0.00 0.00 0.01 -0.02 0.02 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 467.4839 513.1975 523.4374 Red. masses -- 11.8569 14.0765 4.6041 Frc consts -- 1.5267 2.1843 0.7432 IR Inten -- 0.3808 1.9338 10.1906 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 0.02 0.00 0.13 0.03 0.00 0.00 0.00 -0.04 2 6 0.17 -0.03 -0.04 0.40 -0.01 -0.02 -0.04 0.25 0.00 3 6 -0.10 -0.07 0.00 -0.01 -0.02 0.00 0.00 0.00 0.36 4 6 -0.57 -0.27 0.00 0.21 0.08 0.00 0.00 0.00 0.03 5 6 0.17 -0.03 0.04 0.40 -0.01 0.02 0.04 -0.25 0.00 6 6 0.02 0.55 0.00 -0.52 0.12 0.00 0.00 0.00 -0.16 7 8 -0.06 0.01 -0.06 -0.12 0.00 -0.05 0.01 -0.07 0.03 8 8 -0.10 -0.10 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.09 9 8 0.18 -0.17 0.00 -0.50 -0.19 0.00 0.00 0.00 0.05 10 8 -0.06 0.01 0.06 -0.12 0.00 0.05 -0.01 0.07 0.03 11 8 0.23 0.00 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.02 12 6 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.03 13 1 0.13 -0.02 0.00 0.03 -0.01 0.00 0.00 0.00 -0.34 14 1 -0.06 0.15 0.01 0.00 0.02 0.00 -0.35 0.37 -0.15 15 1 -0.06 0.15 -0.01 0.00 0.02 0.00 0.36 -0.37 -0.15 16 6 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 548.7251 568.1114 582.4619 Red. masses -- 12.1599 11.4662 3.3265 Frc consts -- 2.1572 2.1804 0.6649 IR Inten -- 7.3630 27.8526 17.6394 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.01 0.00 2 6 -0.20 -0.43 0.05 0.24 -0.26 0.04 0.04 -0.10 0.01 3 6 0.01 -0.04 0.00 0.00 0.00 0.10 0.05 0.25 0.00 4 6 0.36 0.15 0.00 0.00 0.00 0.66 -0.03 -0.02 0.00 5 6 -0.20 -0.43 -0.05 -0.24 0.26 0.04 0.04 -0.10 -0.01 6 6 -0.06 0.52 0.00 0.00 0.00 -0.37 0.01 -0.03 0.00 7 8 0.05 0.14 0.00 -0.06 0.07 -0.01 -0.01 0.03 0.00 8 8 -0.03 0.07 0.00 0.00 0.00 -0.03 0.17 -0.11 0.00 9 8 0.08 -0.15 0.00 0.00 0.00 0.11 0.00 0.01 0.00 10 8 0.05 0.14 0.00 0.06 -0.07 -0.01 -0.01 0.03 0.00 11 8 -0.11 -0.01 0.00 0.00 0.00 -0.18 0.01 -0.01 0.00 12 6 0.05 -0.02 0.00 0.00 0.00 0.00 -0.21 0.14 0.00 13 1 0.11 -0.05 0.00 0.00 0.00 -0.13 -0.76 0.33 0.00 14 1 0.04 0.02 0.00 -0.12 0.13 -0.06 -0.14 -0.19 -0.02 15 1 0.04 0.02 0.00 0.12 -0.13 -0.06 -0.14 -0.19 0.02 16 6 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 637.7804 649.1854 678.7023 Red. masses -- 13.3628 11.7328 17.6105 Frc consts -- 3.2025 2.9133 4.7795 IR Inten -- 185.7913 124.2503 126.7343 Atom AN X Y Z X Y Z X Y Z 1 25 -0.14 0.22 0.00 0.00 0.00 -0.23 0.32 0.16 0.00 2 6 0.27 -0.39 0.03 -0.21 -0.11 0.08 -0.41 -0.19 0.01 3 6 -0.01 -0.10 0.00 0.00 0.00 0.14 -0.04 -0.05 0.00 4 6 -0.10 -0.11 0.00 0.00 0.00 0.29 -0.40 -0.16 0.00 5 6 0.27 -0.39 -0.03 0.21 0.11 0.08 -0.41 -0.19 -0.01 6 6 0.14 -0.40 0.00 0.00 0.00 0.64 -0.20 -0.27 0.00 7 8 -0.08 0.11 -0.05 0.04 0.03 0.08 0.11 0.05 0.01 8 8 -0.04 0.10 0.00 0.00 0.00 -0.03 -0.03 -0.05 0.00 9 8 0.04 0.13 0.00 0.00 0.00 -0.17 -0.27 0.00 0.00 10 8 -0.08 0.11 0.05 -0.04 -0.03 0.08 0.11 0.05 -0.01 11 8 0.05 -0.05 0.00 0.00 0.00 -0.08 0.11 0.01 0.00 12 6 0.15 -0.12 0.00 0.00 0.00 0.03 -0.04 0.01 0.00 13 1 0.31 -0.18 0.00 0.00 0.00 -0.19 0.07 -0.03 0.00 14 1 0.13 -0.04 0.00 -0.23 0.22 -0.09 -0.06 0.10 0.01 15 1 0.13 -0.04 0.00 0.23 -0.22 -0.09 -0.06 0.10 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 944.4600 994.7998 1147.5372 Red. masses -- 2.0551 1.6213 2.6669 Frc consts -- 1.0801 0.9453 2.0691 IR Inten -- 64.9039 6.5351 244.4270 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 2 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 3 6 -0.10 0.13 0.00 0.00 0.00 -0.17 -0.09 0.32 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 5 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 8 -0.12 -0.01 0.00 0.00 0.00 0.03 0.02 -0.05 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 12 6 0.22 0.01 0.00 0.00 0.00 0.16 -0.02 -0.19 0.00 13 1 -0.39 0.20 0.00 0.00 0.00 -0.37 0.74 -0.44 0.00 14 1 0.28 -0.53 -0.07 -0.50 0.36 -0.14 0.09 0.17 0.14 15 1 0.28 -0.53 0.07 0.50 -0.36 -0.14 0.09 0.17 -0.14 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1371.7399 1449.1802 1457.5592 Red. masses -- 1.3057 1.0671 1.0462 Frc consts -- 1.4476 1.3203 1.3095 IR Inten -- 62.7084 25.2862 18.8075 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.04 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.12 -0.10 0.00 0.01 0.06 0.00 0.00 0.00 -0.06 13 1 -0.41 0.09 0.00 0.47 -0.11 0.00 0.00 0.00 0.72 14 1 -0.43 0.36 -0.29 -0.37 -0.35 -0.35 0.00 0.49 0.06 15 1 -0.43 0.36 0.28 -0.37 -0.36 0.34 0.01 -0.48 0.06 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 -- 1720.2097 2078.0566 2106.5158 Red. masses -- 10.8109 13.3717 13.4494 Frc consts -- 18.8484 34.0213 35.1626 IR Inten -- 476.5191 1471.2243 2526.4960 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 -0.02 -0.01 0.01 0.08 -0.03 0.06 0.56 3 6 0.71 0.17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.11 -0.35 0.00 0.00 0.00 -0.01 5 6 0.01 -0.01 0.02 -0.01 0.01 -0.08 0.03 -0.06 0.56 6 6 0.02 -0.01 0.00 0.70 0.14 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.02 0.00 -0.01 -0.06 0.02 -0.04 -0.42 8 8 -0.48 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 0.00 0.00 -0.50 -0.10 0.00 0.00 0.00 0.00 10 8 0.00 0.00 -0.02 0.00 -0.01 0.06 -0.02 0.05 -0.42 11 8 0.00 -0.01 0.00 -0.09 0.26 0.00 0.00 0.00 0.00 12 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.24 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 -0.23 0.01 -0.14 0.01 0.01 0.00 0.00 0.00 0.00 15 1 -0.23 0.01 0.14 0.01 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2112.7197 2199.6698 2253.1445 Red. masses -- 13.3937 13.3237 13.4311 Frc consts -- 35.2238 37.9831 40.1735 IR Inten -- 944.8313 238.3135 141.1301 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.03 0.31 -0.02 0.05 0.47 0.00 0.00 0.03 3 6 0.01 -0.01 0.00 0.04 0.04 0.00 0.00 0.00 0.00 4 6 -0.21 0.58 0.00 0.12 -0.34 0.00 0.01 -0.03 0.00 5 6 -0.02 0.03 -0.31 -0.02 0.05 -0.47 0.00 0.00 -0.03 6 6 0.25 0.05 0.00 -0.29 -0.06 0.00 -0.03 -0.01 0.00 7 8 0.01 -0.02 -0.23 0.01 -0.04 -0.33 0.00 0.00 -0.02 8 8 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 9 8 -0.18 -0.03 0.00 0.20 0.04 0.00 0.02 0.00 0.00 10 8 0.01 -0.02 0.23 0.01 -0.04 0.33 0.00 0.00 0.02 11 8 0.15 -0.43 0.00 -0.09 0.24 0.00 -0.01 0.02 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.05 -0.03 0.00 0.66 0.44 0.00 17 8 0.00 0.00 0.00 0.04 0.02 0.00 -0.50 -0.33 0.00 43 44 45 A A A Frequencies -- 3039.4044 3121.2362 3143.3982 Red. masses -- 1.0339 1.0993 1.1064 Frc consts -- 5.6272 6.3097 6.4413 IR Inten -- 13.2096 5.7520 29.3788 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 -0.03 0.00 0.00 0.00 0.09 -0.06 -0.07 0.00 13 1 0.19 0.54 0.00 0.00 0.00 0.01 0.26 0.77 0.00 14 1 -0.32 -0.10 0.47 0.41 0.12 -0.56 0.22 0.06 -0.33 15 1 -0.32 -0.10 -0.47 -0.41 -0.12 -0.56 0.22 0.06 0.33 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 25 and mass 54.93805 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 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Molecular mass: 237.93101 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2899.041533406.980143674.13354 X 0.99436 -0.10607 0.00000 Y 0.10607 0.99436 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02988 0.02542 0.02357 Rotational constants (GHZ): 0.62253 0.52972 0.49120 1 imaginary frequencies ignored. Zero-point vibrational energy 227048.4 (Joules/Mol) 54.26588 (Kcal/Mol) Warning -- explicit consideration of 26 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.48 77.64 80.44 102.59 106.77 (Kelvin) 108.74 129.72 133.59 138.82 144.35 156.88 180.22 240.94 322.97 419.68 527.09 562.58 563.32 607.42 608.46 672.60 738.38 753.11 789.49 817.38 838.03 917.62 934.03 976.50 1358.87 1431.29 1651.05 1973.63 2085.04 2097.10 2475.00 2989.86 3030.80 3039.73 3164.83 3241.77 4373.02 4490.76 4522.64 Zero-point correction= 0.086478 (Hartree/Particle) Thermal correction to Energy= 0.103440 Thermal correction to Enthalpy= 0.104384 Thermal correction to Gibbs Free Energy= 0.038911 Sum of electronic and zero-point Energies= -1870.744235 Sum of electronic and thermal Energies= -1870.727273 Sum of electronic and thermal Enthalpies= -1870.726329 Sum of electronic and thermal Free Energies= -1870.791802 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 64.909 53.448 137.799 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.302 Rotational 0.889 2.981 31.962 Vibrational 63.132 47.487 63.535 Vibration 1 0.593 1.984 5.957 Vibration 2 0.596 1.976 4.667 Vibration 3 0.596 1.975 4.597 Vibration 4 0.598 1.968 4.117 Vibration 5 0.599 1.966 4.038 Vibration 6 0.599 1.965 4.003 Vibration 7 0.602 1.956 3.657 Vibration 8 0.602 1.954 3.599 Vibration 9 0.603 1.952 3.524 Vibration 10 0.604 1.949 3.448 Vibration 11 0.606 1.942 3.286 Vibration 12 0.610 1.928 3.018 Vibration 13 0.624 1.883 2.464 Vibration 14 0.649 1.804 1.923 Vibration 15 0.687 1.689 1.464 Vibration 16 0.739 1.541 1.095 Vibration 17 0.759 1.489 0.996 Vibration 18 0.759 1.488 0.994 Vibration 19 0.785 1.422 0.885 Vibration 20 0.785 1.420 0.882 Vibration 21 0.825 1.322 0.745 Vibration 22 0.868 1.221 0.626 Vibration 23 0.878 1.198 0.602 Vibration 24 0.904 1.142 0.547 Vibration 25 0.924 1.100 0.508 Vibration 26 0.939 1.069 0.481 Q Log10(Q) Ln(Q) Total Bot 0.126541D-17 -17.897769 -41.211136 Total V=0 0.757439D+22 21.879347 50.379059 Vib (Bot) 0.406784D-32 -32.390637 -74.582197 Vib (Bot) 1 0.736028D+01 0.866894 1.996098 Vib (Bot) 2 0.382935D+01 0.583125 1.342695 Vib (Bot) 3 0.369520D+01 0.567638 1.307035 Vib (Bot) 4 0.289189D+01 0.461181 1.061909 Vib (Bot) 5 0.277754D+01 0.443661 1.021567 Vib (Bot) 6 0.272669D+01 0.435636 1.003089 Vib (Bot) 7 0.228036D+01 0.358003 0.824332 Vib (Bot) 8 0.221319D+01 0.345020 0.794437 Vib (Bot) 9 0.212849D+01 0.328072 0.755413 Vib (Bot) 10 0.204543D+01 0.310785 0.715610 Vib (Bot) 11 0.187877D+01 0.273873 0.630617 Vib (Bot) 12 0.162942D+01 0.212033 0.488224 Vib (Bot) 13 0.120441D+01 0.080776 0.185993 Vib (Bot) 14 0.879525D+00 -0.055752 -0.128374 Vib (Bot) 15 0.654994D+00 -0.183763 -0.423129 Vib (Bot) 16 0.498197D+00 -0.302599 -0.696760 Vib (Bot) 17 0.458813D+00 -0.338365 -0.779113 Vib (Bot) 18 0.458041D+00 -0.339095 -0.780796 Vib (Bot) 19 0.415215D+00 -0.381727 -0.878959 Vib (Bot) 20 0.414275D+00 -0.382711 -0.881225 Vib (Bot) 21 0.361577D+00 -0.441799 -1.017281 Vib (Bot) 22 0.316483D+00 -0.499649 -1.150485 Vib (Bot) 23 0.307400D+00 -0.512297 -1.179606 Vib (Bot) 24 0.286345D+00 -0.543111 -1.250559 Vib (Bot) 25 0.271412D+00 -0.566370 -1.304116 Vib (Bot) 26 0.260972D+00 -0.583406 -1.343342 Vib (V=0) 0.243489D+08 7.386480 17.007998 Vib (V=0) 1 0.787724D+01 0.896374 2.063978 Vib (V=0) 2 0.436186D+01 0.639671 1.472898 Vib (V=0) 3 0.422888D+01 0.626225 1.441937 Vib (V=0) 4 0.343479D+01 0.535901 1.233957 Vib (V=0) 5 0.332219D+01 0.521424 1.200624 Vib (V=0) 6 0.327216D+01 0.514834 1.185449 Vib (V=0) 7 0.283453D+01 0.452481 1.041876 Vib (V=0) 8 0.276897D+01 0.442318 1.018476 Vib (V=0) 9 0.268643D+01 0.429175 0.988213 Vib (V=0) 10 0.260566D+01 0.415918 0.957686 Vib (V=0) 11 0.244416D+01 0.388130 0.893703 Vib (V=0) 12 0.220441D+01 0.343292 0.790459 Vib (V=0) 13 0.180408D+01 0.256255 0.590048 Vib (V=0) 14 0.151171D+01 0.179469 0.413244 Vib (V=0) 15 0.132403D+01 0.121896 0.280676 Vib (V=0) 16 0.120583D+01 0.081287 0.187171 Vib (V=0) 17 0.117861D+01 0.071369 0.164334 Vib (V=0) 18 0.117809D+01 0.071177 0.163892 Vib (V=0) 19 0.114993D+01 0.060670 0.139697 Vib (V=0) 20 0.114933D+01 0.060443 0.139175 Vib (V=0) 21 0.111704D+01 0.048069 0.110682 Vib (V=0) 22 0.109174D+01 0.038121 0.087777 Vib (V=0) 23 0.108694D+01 0.036204 0.083363 Vib (V=0) 24 0.107619D+01 0.031888 0.073426 Vib (V=0) 25 0.106892D+01 0.028943 0.066644 Vib (V=0) 26 0.106401D+01 0.026945 0.062044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.144255D+09 8.159132 18.787095 Rotational 0.215643D+07 6.333736 14.583966 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000007760 -0.000002776 -0.000001289 2 6 0.000001178 -0.000000006 0.000000509 3 6 -0.000001432 0.000001834 0.000006162 4 6 0.000002380 -0.000001070 0.000000419 5 6 0.000000741 -0.000000010 -0.000001923 6 6 -0.000005246 0.000004058 -0.000000964 7 8 0.000000985 0.000000271 0.000000243 8 8 -0.000004449 -0.000001481 -0.000001685 9 8 -0.000000355 0.000003552 0.000000574 10 8 0.000000452 0.000000316 0.000002334 11 8 0.000003482 0.000000216 -0.000000302 12 6 -0.000000092 -0.000001052 -0.000003210 13 1 -0.000002894 0.000000449 -0.000000588 14 1 -0.000001483 0.000000948 0.000000136 15 1 -0.000002129 0.000001826 0.000000733 16 6 0.000002720 -0.000003129 -0.000005697 17 8 -0.000001619 -0.000003946 0.000004549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007760 RMS 0.000002613 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 --- -0.00907 0.00027 0.00049 0.00105 0.00167 Eigenvalues --- 0.00211 0.00233 0.00331 0.00379 0.00483 Eigenvalues --- 0.00565 0.00591 0.00981 0.01506 0.01703 Eigenvalues --- 0.02784 0.03551 0.04396 0.06895 0.08144 Eigenvalues --- 0.08348 0.08843 0.10027 0.10052 0.11336 Eigenvalues --- 0.12019 0.12065 0.13669 0.14229 0.15272 Eigenvalues --- 0.19935 0.22263 0.34239 0.43976 0.46226 Eigenvalues --- 0.53230 0.68760 0.77718 0.85114 1.51337 Eigenvalues --- 2.23089 2.30424 2.30914 2.49468 2.63079 Eigenvalue 1 is -9.07D-03 should be greater than 0.000000 Eigenvector: X16 Y8 Y17 X17 X3 1 0.53999 0.49920 -0.24116 0.24047 -0.22282 Y16 Y14 Y15 X1 Y4 1 0.21393 -0.18899 -0.18885 -0.15418 -0.14462 Angle between quadratic step and forces= 72.30 degrees. Linear search not attempted -- first point. TrRot= 0.000017 -0.000008 0.000057 0.000004 -0.000014 0.000004 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.34376 0.00001 0.00000 -0.00002 -0.00001 -0.34376 Y1 0.52119 0.00000 0.00000 -0.00002 -0.00004 0.52115 Z1 -0.00012 0.00000 0.00000 -0.00039 -0.00034 -0.00046 X2 -0.39659 0.00000 0.00000 0.00097 0.00093 -0.39566 Y2 0.25359 0.00000 0.00000 -0.00012 -0.00013 0.25346 Z2 3.50309 0.00000 0.00000 -0.00038 -0.00032 3.50277 X3 -0.67099 0.00000 0.00000 -0.00015 -0.00011 -0.67109 Y3 -3.18048 0.00000 0.00000 0.00001 0.00000 -3.18049 Z3 0.00124 0.00001 0.00000 -0.00038 -0.00034 0.00090 X4 0.88458 0.00000 0.00000 -0.00010 -0.00011 0.88447 Y4 3.80628 0.00000 0.00000 0.00000 0.00000 3.80629 Z4 -0.00027 0.00000 0.00000 -0.00069 -0.00062 -0.00088 X5 -0.38906 0.00000 0.00000 -0.00073 -0.00066 -0.38972 Y5 0.25024 0.00000 0.00000 0.00012 0.00011 0.25035 Z5 -3.50319 0.00000 0.00000 -0.00040 -0.00035 -3.50354 X6 -3.60622 -0.00001 0.00000 -0.00007 -0.00006 -3.60628 Y6 1.35227 0.00000 0.00000 -0.00007 -0.00010 1.35217 Z6 -0.00405 0.00000 0.00000 0.00048 0.00049 -0.00356 X7 -0.48363 0.00000 0.00000 0.00166 0.00160 -0.48202 Y7 0.02489 0.00000 0.00000 -0.00018 -0.00019 0.02470 Z7 5.63522 0.00000 0.00000 -0.00035 -0.00030 5.63492 X8 1.52641 0.00000 0.00000 -0.00015 -0.00010 1.52631 Y8 -3.87446 0.00000 0.00000 0.00000 0.00001 -3.87445 Z8 0.00363 0.00000 0.00000 -0.00052 -0.00044 0.00319 X9 -5.72614 0.00000 0.00000 -0.00008 -0.00008 -5.72622 Y9 1.77168 0.00000 0.00000 -0.00016 -0.00021 1.77147 Z9 -0.00654 0.00000 0.00000 0.00105 0.00103 -0.00552 X10 -0.47150 0.00000 0.00000 -0.00106 -0.00096 -0.47246 Y10 0.01951 0.00000 0.00000 0.00019 0.00018 0.01969 Z10 -5.63528 0.00000 0.00000 -0.00039 -0.00034 -5.63563 X11 1.60963 0.00000 0.00000 -0.00027 -0.00030 1.60933 Y11 5.83065 0.00000 0.00000 0.00007 0.00007 5.83072 Z11 -0.00037 0.00000 0.00000 -0.00088 -0.00080 -0.00117 X12 -2.83962 0.00000 0.00000 -0.00019 -0.00013 -2.83975 Y12 -5.00748 0.00000 0.00000 0.00006 0.00003 -5.00745 Z12 0.00016 0.00000 0.00000 -0.00046 -0.00044 -0.00028 X13 -2.17801 0.00000 0.00000 -0.00029 -0.00022 -2.17823 Y13 -6.96231 0.00000 0.00000 0.00003 0.00000 -6.96230 Z13 0.00303 0.00000 0.00000 -0.00180 -0.00177 0.00126 X14 -4.02208 0.00000 0.00000 0.00067 0.00070 -4.02137 Y14 -4.64511 0.00000 0.00000 -0.00079 -0.00083 -4.64594 Z14 1.65649 0.00000 0.00000 0.00036 0.00036 1.65685 X15 -4.01724 0.00000 0.00000 -0.00104 -0.00097 -4.01821 Y15 -4.64850 0.00000 0.00000 0.00104 0.00100 -4.64749 Z15 -1.66038 0.00000 0.00000 0.00037 0.00037 -1.66000 X16 5.36413 0.00000 0.00000 0.00023 0.00024 5.36437 Y16 -0.17369 0.00000 0.00000 0.00004 0.00007 -0.17362 Z16 0.00593 -0.00001 0.00000 -0.00156 -0.00143 0.00450 X17 7.13695 0.00000 0.00000 0.00020 0.00023 7.13718 Y17 -1.34454 0.00000 0.00000 -0.00002 0.00003 -1.34451 Z17 0.00164 0.00000 0.00000 0.00510 0.00526 0.00690 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005259 0.001800 NO RMS Displacement 0.000938 0.001200 YES Predicted change in Energy=-1.771880D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-37-1\Freq\RwB97XD\6-311G(d,p)\C7H3Mn1O6\RZEPA\03-Nov-2 012\0\\# freq wb97xd/6-311g(d,p) # scf=(fermi,maxcycles=512,vshift=400 ) scrf=(cpcm,solvent=dibutylether) integral=grid=ultrafine\\Title Card Required\\0,1\Mn,-0.181908,0.2758,-0.000064\C,-0.209866,0.134192,1.85 3756\C,-0.355072,-1.683039,0.000656\C,0.4681,2.014199,-0.000141\C,-0.2 05881,0.132421,-1.853808\C,-1.908329,0.715593,-0.002142\O,-0.255924,0. 013171,2.982029\O,0.807741,-2.050275,0.001922\O,-3.030143,0.937535,-0. 003463\O,-0.249508,0.010324,-2.982064\O,0.851782,3.085446,-0.000194\C, -1.502662,-2.649845,0.000085\H,-1.152552,-3.684294,0.001604\H,-2.12839 1,-2.458086,0.876578\H,-2.125832,-2.459879,-0.878633\C,2.838575,-0.091 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Job cpu time: 0 days 3 hours 6 minutes 43.8 seconds. File lengths (MBytes): RWF= 227 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 3 18:23:01 2012.