Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2932. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-May-2019 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. Default route: MaxDisk=10GB ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------------- Al2Cl2(Bridge)Cl2Br2trans_242 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 3.24243 -0.79073 0. Cl -1.71109 -2.68409 0. Cl 0. 0. -1.635 Al 1.49932 0.59808 0. Al -1.49932 -0.59808 0. Cl 1.71109 2.68409 0. Cl 0. 0. 1.635 Br -3.24243 0.79073 0. 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 35 0 3.242429 -0.790733 0.000000 2 17 0 -1.711089 -2.684094 0.000000 3 17 0 0.000000 0.000000 -1.635005 4 13 0 1.499317 0.598078 0.000000 5 13 0 -1.499317 -0.598078 0.000000 6 17 0 1.711089 2.684094 0.000000 7 17 0 0.000000 0.000000 1.635005 8 35 0 -3.242429 0.790733 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 5.303033 0.000000 3 Cl 3.716429 3.578467 0.000000 4 Al 2.228730 4.591226 2.297584 0.000000 5 Al 4.745658 2.096738 2.297584 3.228405 0.000000 6 Cl 3.797292 6.366219 3.578467 2.096738 4.591226 7 Cl 3.716429 3.578467 3.270010 2.297584 2.297584 8 Br 6.674910 3.797292 3.716429 4.745658 2.228730 6 7 8 6 Cl 0.000000 7 Cl 3.578467 0.000000 8 Br 5.303033 3.716429 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 3.337455 0.000000 2 17 0 -3.013074 -1.026436 0.000000 3 17 0 0.000000 0.000000 1.635005 4 13 0 0.936278 1.314927 0.000000 5 13 0 -0.936278 -1.314927 0.000000 6 17 0 3.013074 1.026436 0.000000 7 17 0 0.000000 0.000000 -1.635005 8 35 0 0.000000 -3.337455 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6255419 0.2325372 0.1938315 Standard basis: 6-31G(d,p) (6D, 7F) There are 61 symmetry adapted cartesian basis functions of AG symmetry. There are 26 symmetry adapted cartesian basis functions of BG symmetry. There are 29 symmetry adapted cartesian basis functions of AU symmetry. There are 58 symmetry adapted cartesian basis functions of BU symmetry. There are 61 symmetry adapted basis functions of AG symmetry. There are 26 symmetry adapted basis functions of BG symmetry. There are 29 symmetry adapted basis functions of AU symmetry. There are 58 symmetry adapted basis functions of BU symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1673.6577577792 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.80D-04 NBF= 61 26 29 58 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 61 26 29 58 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (AU) (AG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AU) (BG) (AU) (AG) (BU) (BG) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BU) (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (BU) (BG) (AG) (AU) (BG) (AU) (AG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (BG) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=145609054. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53762527 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 82 NBE= 82 NFC= 0 NFV= 0 NROrb= 174 NOA= 82 NOB= 82 NVA= 92 NVB= 92 **** Warning!!: The largest alpha MO coefficient is 0.14163884D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=145500504. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 5.03D-14 6.67D-09 XBig12= 1.03D+02 3.30D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 5.03D-14 6.67D-09 XBig12= 1.02D+01 7.39D-01. 15 vectors produced by pass 2 Test12= 5.03D-14 6.67D-09 XBig12= 3.22D-01 1.14D-01. 15 vectors produced by pass 3 Test12= 5.03D-14 6.67D-09 XBig12= 2.64D-02 3.26D-02. 15 vectors produced by pass 4 Test12= 5.03D-14 6.67D-09 XBig12= 2.25D-04 2.49D-03. 15 vectors produced by pass 5 Test12= 5.03D-14 6.67D-09 XBig12= 1.50D-06 2.14D-04. 15 vectors produced by pass 6 Test12= 5.03D-14 6.67D-09 XBig12= 6.55D-09 1.32D-05. 4 vectors produced by pass 7 Test12= 5.03D-14 6.67D-09 XBig12= 1.44D-11 5.99D-07. 3 vectors produced by pass 8 Test12= 5.03D-14 6.67D-09 XBig12= 3.50D-14 2.67D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 112 with 15 vectors. Isotropic polarizability for W= 0.000000 110.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (AU) (AG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (AG) (AU) (BU) (AG) (BU) (BG) (BG) (BU) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (AG) (BU) (BU) (BG) (AU) (AG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -482.92852-482.92842-101.60397-101.60397-101.55033 Alpha occ. eigenvalues -- -101.55033 -61.89142 -61.89047 -56.40783 -56.40781 Alpha occ. eigenvalues -- -56.40606 -56.40597 -56.40596 -56.40594 -56.16934 Alpha occ. eigenvalues -- -56.16933 -9.52436 -9.52434 -9.46895 -9.46894 Alpha occ. eigenvalues -- -8.60041 -8.60012 -7.28309 -7.28307 -7.28235 Alpha occ. eigenvalues -- -7.28235 -7.27885 -7.27882 -7.22932 -7.22932 Alpha occ. eigenvalues -- -7.22470 -7.22470 -7.22450 -7.22450 -6.54927 Alpha occ. eigenvalues -- -6.54927 -6.54265 -6.54265 -6.54240 -6.54240 Alpha occ. eigenvalues -- -4.24705 -4.24705 -2.80159 -2.80159 -2.80081 Alpha occ. eigenvalues -- -2.80078 -2.79892 -2.79891 -2.66573 -2.66573 Alpha occ. eigenvalues -- -2.66379 -2.66379 -2.66358 -2.66358 -2.65830 Alpha occ. eigenvalues -- -2.65830 -2.65829 -2.65829 -0.90339 -0.88084 Alpha occ. eigenvalues -- -0.83154 -0.82967 -0.78313 -0.78213 -0.50473 Alpha occ. eigenvalues -- -0.50282 -0.45692 -0.42796 -0.42517 -0.40690 Alpha occ. eigenvalues -- -0.40372 -0.39505 -0.38835 -0.36981 -0.35122 Alpha occ. eigenvalues -- -0.34811 -0.34452 -0.34236 -0.32552 -0.31978 Alpha occ. eigenvalues -- -0.31971 -0.31762 Alpha virt. eigenvalues -- -0.05287 -0.03706 -0.02562 0.01777 0.02229 Alpha virt. eigenvalues -- 0.03208 0.03660 0.05691 0.08166 0.11842 Alpha virt. eigenvalues -- 0.12708 0.14902 0.15206 0.16801 0.17984 Alpha virt. eigenvalues -- 0.19315 0.26130 0.29495 0.29695 0.31337 Alpha virt. eigenvalues -- 0.31441 0.33151 0.33777 0.37022 0.37255 Alpha virt. eigenvalues -- 0.38293 0.39163 0.41091 0.42618 0.43975 Alpha virt. eigenvalues -- 0.44058 0.44175 0.44409 0.45648 0.46712 Alpha virt. eigenvalues -- 0.48423 0.50104 0.51968 0.52964 0.53440 Alpha virt. eigenvalues -- 0.54002 0.54812 0.54850 0.55711 0.57172 Alpha virt. eigenvalues -- 0.57746 0.58173 0.61008 0.61850 0.64345 Alpha virt. eigenvalues -- 0.64737 0.64991 0.65797 0.66289 0.67657 Alpha virt. eigenvalues -- 0.70559 0.71286 0.75563 0.80406 0.82441 Alpha virt. eigenvalues -- 0.85009 0.85297 0.85749 0.86491 0.86715 Alpha virt. eigenvalues -- 0.89135 0.91485 0.91718 0.95303 0.96075 Alpha virt. eigenvalues -- 0.96508 0.97378 1.00323 1.02795 1.09692 Alpha virt. eigenvalues -- 1.09721 1.10327 1.15210 1.25951 1.26508 Alpha virt. eigenvalues -- 1.67594 1.72989 2.04452 2.05017 4.20689 Alpha virt. eigenvalues -- 4.24357 4.26279 4.28553 8.73598 8.79114 Alpha virt. eigenvalues -- 75.73827 76.80117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 34.733127 -0.000012 -0.019462 0.465886 -0.003984 -0.017483 2 Cl -0.000012 16.841019 -0.019333 -0.003732 0.414197 -0.000004 3 Cl -0.019462 -0.019333 16.891329 0.197124 0.197124 -0.019333 4 Al 0.465886 -0.003732 0.197124 11.273672 -0.033538 0.414197 5 Al -0.003984 0.414197 0.197124 -0.033538 11.273672 -0.003732 6 Cl -0.017483 -0.000004 -0.019333 0.414197 -0.003732 16.841019 7 Cl -0.019462 -0.019333 -0.048661 0.197124 0.197124 -0.019333 8 Br -0.000002 -0.017483 -0.019462 -0.003984 0.465886 -0.000012 7 8 1 Br -0.019462 -0.000002 2 Cl -0.019333 -0.017483 3 Cl -0.048661 -0.019462 4 Al 0.197124 -0.003984 5 Al 0.197124 0.465886 6 Cl -0.019333 -0.000012 7 Cl 16.891329 -0.019462 8 Br -0.019462 34.733127 Mulliken charges: 1 1 Br -0.138608 2 Cl -0.195318 3 Cl -0.159325 4 Al 0.493251 5 Al 0.493251 6 Cl -0.195318 7 Cl -0.159325 8 Br -0.138608 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.138608 2 Cl -0.195318 3 Cl -0.159325 4 Al 0.493251 5 Al 0.493251 6 Cl -0.195318 7 Cl -0.159325 8 Br -0.138608 APT charges: 1 1 Br -0.483834 2 Cl -0.580730 3 Cl -0.708493 4 Al 1.773056 5 Al 1.773056 6 Cl -0.580730 7 Cl -0.708493 8 Br -0.483834 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br -0.483834 2 Cl -0.580730 3 Cl -0.708493 4 Al 1.773056 5 Al 1.773056 6 Cl -0.580730 7 Cl -0.708493 8 Br -0.483834 Electronic spatial extent (au): = 4837.9544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.3819 YY= -115.2038 ZZ= -108.9160 XY= -2.0236 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2147 YY= -0.0366 ZZ= 6.2512 XY= -2.0236 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1715.1216 YYYY= -2938.6800 ZZZZ= -524.0699 XXXY= -363.0901 XXXZ= 0.0000 YYYX= -363.6400 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -782.6336 XXZZ= -362.6311 YYZZ= -579.9542 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -100.8021 N-N= 1.673657757779D+03 E-N=-2.114345805735D+04 KE= 7.430279499704D+03 Symmetry AG KE= 3.181442763479D+03 Symmetry BG KE= 5.333243619768D+02 Symmetry AU KE= 8.111652105122D+02 Symmetry BU KE= 2.904347163736D+03 Exact polarizability: 116.868 -0.520 128.824 0.000 0.000 87.189 Approx polarizability: 170.867 -12.423 175.994 0.000 0.000 136.368 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 --- -0.0054 -0.0022 0.0118 3.0470 3.0636 8.4517 Low frequencies --- 15.3121 53.0837 73.8219 Diagonal vibrational polarizability: 55.1462568 105.0577093 34.5168883 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 BU AU AG Frequencies -- 15.3121 53.0837 73.8218 Red. masses -- 43.7269 46.5152 52.4027 Frc consts -- 0.0060 0.0772 0.1683 IR Inten -- 0.3278 0.0186 0.0000 Atom AN X Y Z X Y Z X Y Z 1 35 -0.28 -0.15 0.00 0.00 0.00 0.37 0.23 0.40 0.00 2 17 0.18 0.45 0.00 0.00 0.00 -0.57 0.06 -0.47 0.00 3 17 0.36 -0.13 0.00 0.00 0.00 -0.15 0.00 0.00 -0.08 4 13 0.12 0.04 0.00 0.00 0.00 -0.14 -0.09 0.23 0.00 5 13 0.12 0.04 0.00 0.00 0.00 -0.14 0.09 -0.23 0.00 6 17 0.18 0.45 0.00 0.00 0.00 -0.57 -0.06 0.47 0.00 7 17 0.36 -0.13 0.00 0.00 0.00 -0.15 0.00 0.00 0.08 8 35 -0.28 -0.15 0.00 0.00 0.00 0.37 -0.23 -0.40 0.00 4 5 6 AG BG AU Frequencies -- 105.1802 116.1598 122.2329 Red. masses -- 39.0808 36.5225 34.9741 Frc consts -- 0.2547 0.2904 0.3079 IR Inten -- 0.0000 0.0000 6.9894 Atom AN X Y Z X Y Z X Y Z 1 35 -0.09 0.23 0.00 0.00 0.00 0.14 0.00 0.00 0.14 2 17 0.36 0.47 0.00 0.00 0.00 0.24 0.00 0.00 0.40 3 17 0.00 0.00 0.04 -0.48 0.43 0.00 0.00 0.00 -0.46 4 13 -0.27 0.12 0.00 0.00 0.00 -0.09 0.00 0.00 -0.33 5 13 0.27 -0.12 0.00 0.00 0.00 0.09 0.00 0.00 -0.33 6 17 -0.36 -0.47 0.00 0.00 0.00 -0.24 0.00 0.00 0.40 7 17 0.00 0.00 -0.04 0.48 -0.43 0.00 0.00 0.00 -0.46 8 35 0.09 -0.23 0.00 0.00 0.00 -0.14 0.00 0.00 0.14 7 8 9 BU BG BU Frequencies -- 124.2919 160.4845 162.1783 Red. masses -- 37.6563 31.3616 38.9579 Frc consts -- 0.3427 0.4759 0.6037 IR Inten -- 11.6615 0.0000 6.9368 Atom AN X Y Z X Y Z X Y Z 1 35 0.22 -0.01 0.00 0.00 0.00 -0.10 -0.02 0.23 0.00 2 17 -0.16 0.47 0.00 0.00 0.00 0.27 -0.23 -0.19 0.00 3 17 -0.15 -0.29 0.00 -0.26 -0.28 0.00 0.42 -0.38 0.00 4 13 -0.24 -0.20 0.00 0.00 0.00 0.53 -0.18 0.08 0.00 5 13 -0.24 -0.20 0.00 0.00 0.00 -0.53 -0.18 0.08 0.00 6 17 -0.16 0.47 0.00 0.00 0.00 -0.27 -0.23 -0.19 0.00 7 17 -0.15 -0.29 0.00 0.26 0.28 0.00 0.42 -0.38 0.00 8 35 0.22 -0.01 0.00 0.00 0.00 0.10 -0.02 0.23 0.00 10 11 12 AG BG BU Frequencies -- 194.7962 264.7847 285.5170 Red. masses -- 36.2998 31.0244 37.8415 Frc consts -- 0.8116 1.2816 1.8175 IR Inten -- 0.0000 0.0000 34.1507 Atom AN X Y Z X Y Z X Y Z 1 35 0.15 -0.16 0.00 0.00 0.00 0.02 0.09 -0.18 0.00 2 17 0.39 -0.18 0.00 0.00 0.00 -0.04 -0.38 0.03 0.00 3 17 0.00 0.00 0.28 0.29 0.41 0.00 0.34 0.40 0.00 4 13 -0.35 -0.25 0.00 0.00 0.00 0.50 -0.21 -0.03 0.00 5 13 0.35 0.25 0.00 0.00 0.00 -0.50 -0.21 -0.03 0.00 6 17 -0.39 0.18 0.00 0.00 0.00 0.04 -0.38 0.03 0.00 7 17 0.00 0.00 -0.28 -0.29 -0.41 0.00 0.34 0.40 0.00 8 35 -0.15 0.16 0.00 0.00 0.00 -0.02 0.09 -0.18 0.00 13 14 15 AG AU BU Frequencies -- 309.8785 412.5158 430.7687 Red. masses -- 36.7193 29.3357 30.4908 Frc consts -- 2.0774 2.9412 3.3335 IR Inten -- 0.0000 137.5363 412.2619 Atom AN X Y Z X Y Z X Y Z 1 35 -0.06 0.14 0.00 0.00 0.00 -0.02 0.06 -0.13 0.00 2 17 -0.25 0.01 0.00 0.00 0.00 -0.04 -0.21 0.01 0.00 3 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.10 -0.16 0.00 4 13 0.09 -0.08 0.00 0.00 0.00 0.60 0.22 0.59 0.00 5 13 -0.09 0.08 0.00 0.00 0.00 0.60 0.22 0.59 0.00 6 17 0.25 -0.01 0.00 0.00 0.00 -0.04 -0.21 0.01 0.00 7 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.10 -0.16 0.00 8 35 0.06 -0.14 0.00 0.00 0.00 -0.02 0.06 -0.13 0.00 16 17 18 AG AG BU Frequencies -- 471.2035 577.3263 585.2043 Red. masses -- 29.8414 29.4295 29.3758 Frc consts -- 3.9038 5.7793 5.9273 IR Inten -- 0.0000 0.0000 306.7643 Atom AN X Y Z X Y Z X Y Z 1 35 -0.05 0.13 0.00 -0.03 0.07 0.00 -0.04 0.07 0.00 2 17 -0.15 0.00 0.00 0.34 -0.05 0.00 -0.32 0.05 0.00 3 17 0.00 0.00 -0.17 0.00 0.00 0.02 -0.02 0.01 0.00 4 13 -0.20 -0.62 0.00 0.57 -0.24 0.00 0.55 -0.29 0.00 5 13 0.20 0.62 0.00 -0.57 0.24 0.00 0.55 -0.29 0.00 6 17 0.15 0.00 0.00 -0.34 0.05 0.00 -0.32 0.05 0.00 7 17 0.00 0.00 0.17 0.00 0.00 -0.02 -0.02 0.01 0.00 8 35 0.05 -0.13 0.00 0.03 -0.07 0.00 -0.04 0.07 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 13 and mass 26.98154 Atom 5 has atomic number 13 and mass 26.98154 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2885.084277761.087189310.87642 X 0.21188 0.97730 0.00000 Y 0.97730 -0.21188 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03002 0.01116 0.00930 Rotational constants (GHZ): 0.62554 0.23254 0.19383 Zero-point vibrational energy 26705.1 (Joules/Mol) 6.38267 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 22.03 76.38 106.21 151.33 167.13 (Kelvin) 175.87 178.83 230.90 233.34 280.27 380.97 410.79 445.85 593.52 619.78 677.96 830.64 841.98 Zero-point correction= 0.010171 (Hartree/Particle) Thermal correction to Energy= 0.022634 Thermal correction to Enthalpy= 0.023578 Thermal correction to Gibbs Free Energy= -0.033217 Sum of electronic and zero-point Energies= -7469.527454 Sum of electronic and thermal Energies= -7469.514991 Sum of electronic and thermal Enthalpies= -7469.514047 Sum of electronic and thermal Free Energies= -7469.570842 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.203 36.655 119.535 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.322 Vibrational 12.425 30.693 43.747 Vibration 1 0.593 1.986 7.165 Vibration 2 0.596 1.976 4.699 Vibration 3 0.599 1.966 4.049 Vibration 4 0.605 1.945 3.356 Vibration 5 0.608 1.936 3.163 Vibration 6 0.610 1.931 3.065 Vibration 7 0.610 1.929 3.033 Vibration 8 0.622 1.891 2.544 Vibration 9 0.622 1.889 2.524 Vibration 10 0.635 1.847 2.182 Vibration 11 0.671 1.738 1.630 Vibration 12 0.683 1.701 1.500 Vibration 13 0.699 1.655 1.363 Vibration 14 0.776 1.443 0.918 Vibration 15 0.792 1.403 0.856 Vibration 16 0.828 1.314 0.734 Vibration 17 0.934 1.080 0.490 Vibration 18 0.942 1.063 0.476 Q Log10(Q) Ln(Q) Total Bot 0.189997D+16 15.278747 35.180614 Total V=0 0.906292D+20 19.957268 45.953308 Vib (Bot) 0.283613D+01 0.452727 1.042442 Vib (Bot) 1 0.135304D+02 1.131309 2.604936 Vib (Bot) 2 0.389308D+01 0.590294 1.359201 Vib (Bot) 3 0.279231D+01 0.445963 1.026868 Vib (Bot) 4 0.194920D+01 0.289856 0.667418 Vib (Bot) 5 0.176082D+01 0.245715 0.565780 Vib (Bot) 6 0.167100D+01 0.222976 0.513421 Vib (Bot) 7 0.164251D+01 0.215509 0.496227 Vib (Bot) 8 0.125953D+01 0.100209 0.230740 Vib (Bot) 9 0.124572D+01 0.095422 0.219716 Vib (Bot) 10 0.102562D+01 0.010987 0.025300 Vib (Bot) 11 0.731807D+00 -0.135603 -0.312238 Vib (Bot) 12 0.671406D+00 -0.173015 -0.398381 Vib (Bot) 13 0.610259D+00 -0.214486 -0.493871 Vib (Bot) 14 0.428077D+00 -0.368478 -0.848452 Vib (Bot) 15 0.404241D+00 -0.393360 -0.905745 Vib (Bot) 16 0.357602D+00 -0.446600 -1.028336 Vib (Bot) 17 0.264651D+00 -0.577326 -1.329343 Vib (Bot) 18 0.259033D+00 -0.586645 -1.350800 Vib (V=0) 0.135285D+06 5.131248 11.815135 Vib (V=0) 1 0.140396D+02 1.147355 2.641882 Vib (V=0) 2 0.442506D+01 0.645919 1.487284 Vib (V=0) 3 0.333672D+01 0.523320 1.204988 Vib (V=0) 4 0.251230D+01 0.400072 0.921201 Vib (V=0) 5 0.233043D+01 0.367437 0.846054 Vib (V=0) 6 0.224420D+01 0.351061 0.808349 Vib (V=0) 7 0.221693D+01 0.345752 0.796123 Vib (V=0) 8 0.185515D+01 0.268378 0.617964 Vib (V=0) 9 0.184232D+01 0.265365 0.611026 Vib (V=0) 10 0.164101D+01 0.215111 0.495311 Vib (V=0) 11 0.138631D+01 0.141860 0.326644 Vib (V=0) 12 0.133713D+01 0.126174 0.290525 Vib (V=0) 13 0.128893D+01 0.110231 0.253815 Vib (V=0) 14 0.115822D+01 0.063790 0.146882 Vib (V=0) 15 0.114297D+01 0.058035 0.133630 Vib (V=0) 16 0.111472D+01 0.047165 0.108602 Vib (V=0) 17 0.106572D+01 0.027643 0.063651 Vib (V=0) 18 0.106311D+01 0.026580 0.061203 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.258436D+07 6.412352 14.764987 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000049109 0.000034658 0.000000000 2 17 0.000002114 -0.000007041 0.000000000 3 17 0.000000000 0.000000000 0.000016514 4 13 0.000044262 -0.000034554 0.000000000 5 13 -0.000044262 0.000034554 0.000000000 6 17 -0.000002114 0.000007041 0.000000000 7 17 0.000000000 0.000000000 -0.000016514 8 35 0.000049109 -0.000034658 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049109 RMS 0.000024312 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 --- 0.00042 0.00547 0.01116 0.01715 0.01927 Eigenvalues --- 0.02113 0.02402 0.03130 0.03967 0.05510 Eigenvalues --- 0.08455 0.12101 0.13932 0.19162 0.24327 Eigenvalues --- 0.28410 0.39175 0.39966 Angle between quadratic step and forces= 53.91 degrees. ClnCor: largest displacement from symmetrization is 5.10D-10 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 4. TrRot= 0.000000 0.000000 0.000000 -0.000002 0.000000 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 6.12730 -0.00005 0.00000 -0.00049 -0.00049 6.12681 Y1 -1.49427 0.00003 0.00000 0.00002 0.00000 -1.49427 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.23349 0.00000 0.00000 0.00004 0.00003 -3.23346 Y2 -5.07220 -0.00001 0.00000 -0.00014 -0.00013 -5.07233 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -3.08971 0.00002 0.00000 0.00014 0.00014 -3.08957 X4 2.83330 0.00004 0.00000 0.00004 0.00005 2.83335 Y4 1.13020 -0.00003 0.00000 0.00009 0.00008 1.13029 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -2.83330 -0.00004 0.00000 -0.00004 -0.00005 -2.83335 Y5 -1.13020 0.00003 0.00000 -0.00009 -0.00008 -1.13029 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 3.23349 0.00000 0.00000 -0.00004 -0.00003 3.23346 Y6 5.07220 0.00001 0.00000 0.00014 0.00013 5.07233 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 3.08971 -0.00002 0.00000 -0.00014 -0.00014 3.08957 X8 -6.12730 0.00005 0.00000 0.00049 0.00049 -6.12681 Y8 1.49427 -0.00003 0.00000 -0.00002 0.00000 1.49427 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000492 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-2.657376D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-030|Freq|RB3LYP|6-31G(d,p)|Al2Br2Cl4|M J1516|08-May-2019|0||# freq b3lyp/6-31g(d,p) geom=connectivity||Al2Cl2 (Bridge)Cl2Br2trans_242||0,1|Br,3.24242907,-0.79073284,0.|Cl,-1.711088 95,-2.6840938,0.|Cl,0.,0.,-1.6350049|Al,1.49931708,0.59807817,0.|Al,-1 .49931708,-0.59807817,0.|Cl,1.71108895,2.6840938,0.|Cl,0.,0.,1.6350049 |Br,-3.24242907,0.79073284,0.||Version=EM64W-G09RevD.01|State=1-AG|HF= -7469.5376253|RMSD=1.465e-009|RMSF=2.431e-005|ZeroPoint=0.0101714|Ther mal=0.0226338|Dipole=0.,0.,0.|DipoleDeriv=-0.7340351,0.2345671,0.,0.32 59199,-0.481439,0.,0.,0.,-0.236027,-0.4355867,-0.0460315,0.,-0.1426468 ,-0.9952484,0.,0.,0.,-0.3113534,-1.0438645,-0.2286594,0.,-0.2575135,-0 .3893705,0.,0.,0.,-0.6922439,2.2134863,0.0401238,0.,0.0742404,1.866058 ,0.,0.,0.,1.2396243,2.2134863,0.0401238,0.,0.0742404,1.866058,0.,0.,0. ,1.2396243,-0.4355867,-0.0460315,0.,-0.1426468,-0.9952484,0.,0.,0.,-0. 3113534,-1.0438645,-0.2286594,0.,-0.2575135,-0.3893705,0.,0.,0.,-0.692 2439,-0.7340351,0.2345671,0.,0.3259199,-0.481439,0.,0.,0.,-0.236027|Po lar=127.9136553,-3.2137097,117.7781242,0.,0.,87.1885646|PG=C02H [C2(Cl 1.Cl1),SGH(Al2Br2Cl2)]|NImag=0||0.10131803,-0.07236162,0.06645382,0.,0 .,0.00803090,-0.00038721,-0.00002378,0.,0.01280357,-0.00110542,0.00075 157,0.,0.01703536,0.16922006,0.,0.,0.00057951,0.,0.,0.00824737,-0.0071 9243,0.00164701,-0.00612421,-0.00130597,-0.00459364,0.00393160,0.06357 243,0.00176091,0.00155967,0.00078560,-0.00478254,-0.00427543,0.0048741 5,0.01810234,0.02471029,-0.00269222,-0.00011947,0.00068547,0.00193248, 0.00183723,0.00083098,0.,0.,0.10553589,-0.08957387,0.06406652,0.,0.001 46228,0.00396848,0.,-0.02665607,-0.00679027,-0.02260587,0.16865818,0.0 6598919,-0.06239352,0.,0.00129475,0.00012399,0.,-0.00686528,-0.0116398 9,-0.00868178,-0.03175453,0.23994194,0.,0.,-0.00894891,0.,0.,-0.004646 58,-0.01321453,-0.00521785,-0.04435563,0.,0.,0.07973806,0.00340585,-0. 00092837,0.,-0.01162721,-0.01196652,0.,-0.02665607,-0.00679027,0.02260 588,-0.01901309,-0.00980504,0.,0.16865818,0.00188365,-0.00188508,0.,-0 .01387746,-0.15472080,0.,-0.00686528,-0.01163989,0.00868178,-0.0098050 4,0.00221324,0.,-0.03175453,0.23994195,0.,0.,-0.00439825,0.,0.,-0.0091 9837,0.01321453,0.00521785,-0.04435563,0.,0.,0.03616532,0.,0.,0.079738 06,0.00049750,0.00575944,0.,-0.00013699,-0.00062322,0.,-0.00130597,-0. 00478254,-0.00193248,-0.01162721,-0.01387746,0.,0.00146228,0.00129475, 0.,0.01280357,0.00187860,-0.00627724,0.,-0.00062322,-0.00054672,0.,-0. 00459364,-0.00427543,-0.00183723,-0.01196652,-0.15472080,0.,0.00396848 ,0.00012399,0.,0.01703536,0.16922006,0.,0.,0.00266947,0.,0.,0.00068664 ,-0.00393160,-0.00487415,0.00083098,0.,0.,-0.00919837,0.,0.,-0.0046465 8,0.,0.,0.00824737,-0.00719243,0.00164701,0.00612421,-0.00130597,-0.00 459364,-0.00393160,0.00673649,0.00152148,0.,-0.02665607,-0.00686528,0. 01321453,-0.02665607,-0.00686528,-0.01321453,-0.00130597,-0.00459364,0 .00393160,0.06357243,0.00176091,0.00155967,-0.00078560,-0.00478254,-0. 00427543,-0.00487415,0.00152148,0.00400099,0.,-0.00679027,-0.01163989, 0.00521785,-0.00679027,-0.01163989,-0.00521785,-0.00478254,-0.00427543 ,0.00487415,0.01810234,0.02471029,0.00269222,0.00011947,0.00068547,-0. 00193248,-0.00183723,0.00083098,0.,0.,-0.01985753,0.02260587,0.0086817 8,-0.04435563,-0.02260588,-0.00868178,-0.04435563,0.00193248,0.0018372 3,0.00083098,0.,0.,0.10553589,-0.00087543,0.00019379,0.,0.00049750,0.0 0187860,0.,-0.00719243,0.00176091,0.00269222,0.00340585,0.00188365,0., -0.08957387,0.06598919,0.,-0.00038721,-0.00110542,0.,-0.00719243,0.001 76091,-0.00269222,0.10131803,0.00019379,0.00023109,0.,0.00575944,-0.00 627724,0.,0.00164701,0.00155967,0.00011947,-0.00092837,-0.00188508,0., 0.06406652,-0.06239352,0.,-0.00002378,0.00075157,0.,0.00164701,0.00155 967,-0.00011947,-0.07236162,0.06645383,0.,0.,0.00069634,0.,0.,0.002669 47,0.00612421,-0.00078560,0.00068547,0.,0.,-0.00439825,0.,0.,-0.008948 91,0.,0.,0.00057951,-0.00612421,0.00078560,0.00068547,0.,0.,0.00803090 ||0.00004911,-0.00003466,0.,-0.00000211,0.00000704,0.,0.,0.,-0.0000165 1,-0.00004426,0.00003455,0.,0.00004426,-0.00003455,0.,0.00000211,-0.00 000704,0.,0.,0.,0.00001651,-0.00004911,0.00003466,0.|||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed May 08 22:34:13 2019.