Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80292/Gau-13284.inp" -scrdir="/home/scan-user-1/run/80292/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13285. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 15-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5424865.cx1b/rwf ------------------------------------------------------ # freq b3lyp/gen geom=connectivity gfinput pseudo=read ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=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; ------------------------------ Al2Cl4Br2 A Frequency Analysis ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -1.74789 -2.68908 -0.00003 Cl 1.74806 2.68904 0.00006 Cl -0.00005 -0.00011 1.62719 Cl 0.00002 0.00023 -1.6273 Br -3.29186 0.79694 0.00006 Br 3.29176 -0.79704 -0.00002 Al 1.50421 0.60952 0.00023 Al -1.50412 -0.60935 -0.00021 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 17 0 -1.747885 -2.689080 -0.000027 2 17 0 1.748059 2.689038 0.000056 3 17 0 -0.000054 -0.000112 1.627194 4 17 0 0.000021 0.000227 -1.627302 5 35 0 -3.291863 0.796941 0.000055 6 35 0 3.291759 -0.797037 -0.000022 7 13 0 1.504212 0.609516 0.000225 8 13 0 -1.504115 -0.609352 -0.000209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 6.414497 0.000000 3 Cl 3.596291 3.596527 0.000000 4 Cl 3.596606 3.596336 3.254496 0.000000 5 Br 3.812638 5.383386 3.757510 3.757598 0.000000 6 Br 5.383107 3.812575 3.757520 3.757554 6.773835 7 Al 4.632156 2.093770 2.298149 2.298405 4.799736 8 Al 2.093966 4.632064 2.298220 2.298139 2.274578 6 7 8 6 Br 0.000000 7 Al 2.274580 0.000000 8 Al 4.799545 3.245870 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 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 17 0 -1.747885 2.689080 0.000027 2 17 0 1.748058 -2.689038 -0.000056 3 17 0 -0.000054 0.000112 -1.627194 4 17 0 0.000021 -0.000227 1.627302 5 35 0 -3.291863 -0.796940 -0.000055 6 35 0 3.291759 0.797037 0.000022 7 13 0 1.504212 -0.609516 -0.000225 8 13 0 -1.504115 0.609352 0.000209 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236896 0.2264042 0.1891302 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 13 No pseudopotential on this center. 8 13 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9232718905 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41629855 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 canonical form, NReq=31161987. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.62D+01 3.20D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 9.31D+00 8.52D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.78D-01 1.13D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 4.12D-03 1.19D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 6.30D-06 5.23D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 9.42D-09 2.31D-05. 6 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.00D-11 6.61D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.10D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 152 with 27 vectors. Isotropic polarizability for W= 0.000000 104.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59182-101.59179-101.53723-101.53720 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52754 -9.52749 -9.47100 -9.47096 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28464 -7.28462 -7.28121 Alpha occ. eigenvalues -- -7.28117 -7.23062 -7.23059 -7.22596 -7.22592 Alpha occ. eigenvalues -- -7.22574 -7.22571 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80448 -2.80281 -2.80279 Alpha occ. eigenvalues -- -0.91064 -0.88774 -0.83727 -0.83553 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51122 -0.50843 -0.46391 -0.43349 Alpha occ. eigenvalues -- -0.42997 -0.41232 -0.40892 -0.40139 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35272 -0.34932 -0.34824 Alpha occ. eigenvalues -- -0.32585 -0.32054 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06388 -0.04770 -0.03209 0.01404 0.01973 Alpha virt. eigenvalues -- 0.02803 0.03037 0.05056 0.08428 0.11546 Alpha virt. eigenvalues -- 0.13241 0.14618 0.15183 0.16960 0.18324 Alpha virt. eigenvalues -- 0.19615 0.27905 0.32943 0.33018 0.33248 Alpha virt. eigenvalues -- 0.33676 0.35196 0.37258 0.37426 0.37832 Alpha virt. eigenvalues -- 0.41236 0.43372 0.44138 0.47424 0.47872 Alpha virt. eigenvalues -- 0.49369 0.52524 0.53263 0.53312 0.53586 Alpha virt. eigenvalues -- 0.54346 0.55207 0.55375 0.58852 0.61790 Alpha virt. eigenvalues -- 0.61938 0.63471 0.63955 0.64568 0.64673 Alpha virt. eigenvalues -- 0.67042 0.68879 0.74318 0.79838 0.80542 Alpha virt. eigenvalues -- 0.81854 0.84459 0.84683 0.84806 0.85500 Alpha virt. eigenvalues -- 0.85654 0.86736 0.89812 0.95092 0.95464 Alpha virt. eigenvalues -- 0.96893 0.97991 1.05157 1.06557 1.09196 Alpha virt. eigenvalues -- 1.14459 1.25519 1.25840 19.29806 19.41003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.823294 -0.000003 -0.018508 -0.018496 -0.017316 0.000001 2 Cl -0.000003 16.823080 -0.018496 -0.018505 0.000001 -0.017316 3 Cl -0.018508 -0.018496 16.883919 -0.050054 -0.018012 -0.018012 4 Cl -0.018496 -0.018505 -0.050054 16.884023 -0.018009 -0.018011 5 Br -0.017316 0.000001 -0.018012 -0.018009 6.756359 -0.000003 6 Br 0.000001 -0.017316 -0.018012 -0.018011 -0.000003 6.756356 7 Al -0.004644 0.419838 0.199185 0.199089 -0.001663 0.448362 8 Al 0.419778 -0.004643 0.199128 0.199191 0.448363 -0.001662 7 8 1 Cl -0.004644 0.419778 2 Cl 0.419838 -0.004643 3 Cl 0.199185 0.199128 4 Cl 0.199089 0.199191 5 Br -0.001663 0.448363 6 Br 0.448362 -0.001662 7 Al 11.290858 -0.043951 8 Al -0.043951 11.290845 Mulliken charges: 1 1 Cl -0.184107 2 Cl -0.183956 3 Cl -0.159150 4 Cl -0.159228 5 Br -0.149720 6 Br -0.149715 7 Al 0.492926 8 Al 0.492950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.184107 2 Cl -0.183956 3 Cl -0.159150 4 Cl -0.159228 5 Br -0.149720 6 Br -0.149715 7 Al 0.492926 8 Al 0.492950 APT charges: 1 1 Cl -0.580753 2 Cl -0.580716 3 Cl -0.722381 4 Cl -0.722401 5 Br -0.519505 6 Br -0.519490 7 Al 1.822634 8 Al 1.822612 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.580753 2 Cl -0.580716 3 Cl -0.722381 4 Cl -0.722401 5 Br -0.519505 6 Br -0.519490 7 Al 1.822634 8 Al 1.822612 Electronic spatial extent (au): = 2637.1462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -0.0016 Z= -0.0004 Tot= 0.0020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9559 YY= -114.5749 ZZ= -102.9086 XY= 0.3440 XZ= -0.0019 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4761 YY= -3.0951 ZZ= 8.5712 XY= 0.3440 XZ= -0.0019 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0039 YYY= -0.0092 ZZZ= -0.0030 XYY= 0.0064 XXY= -0.0039 XXZ= -0.0002 XZZ= 0.0002 YZZ= -0.0002 YYZ= -0.0004 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.7972 YYYY= -1434.3957 ZZZZ= -521.3878 XXXY= 194.2201 XXXZ= 0.0130 YYYX= 216.2737 YYYZ= -0.0057 ZZZX= 0.0076 ZZZY= 0.0004 XXYY= -743.5844 XXZZ= -568.9566 YYZZ= -325.8075 XXYZ= 0.0049 YYXZ= 0.0086 ZZXY= 54.2248 N-N= 8.239232718905D+02 E-N=-7.231274620423D+03 KE= 2.329923922872D+03 Exact polarizability: 124.296 7.239 112.050 0.004 -0.001 78.169 Approx polarizability: 156.604 19.615 158.320 0.008 -0.002 111.057 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.7483 -0.0033 -0.0030 -0.0023 1.7817 2.2205 Low frequencies --- 18.2008 49.1137 73.0086 Diagonal vibrational polarizability: 97.8822357 72.2638322 41.2832014 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 -- 18.2008 49.1136 73.0086 Red. masses -- 43.7805 46.9386 52.2040 Frc consts -- 0.0085 0.0667 0.1639 IR Inten -- 0.4653 0.0689 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 -0.47 0.07 0.00 0.00 0.00 0.55 0.45 0.17 0.00 2 17 -0.47 0.07 0.00 0.00 0.00 0.55 -0.45 -0.17 0.00 3 17 0.04 0.39 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 4 17 0.04 0.39 0.00 0.00 0.00 0.17 0.00 0.00 0.07 5 35 0.21 -0.24 0.00 0.00 0.00 -0.38 0.43 -0.13 0.00 6 35 0.21 -0.24 0.00 0.00 0.00 -0.38 -0.43 0.13 0.00 7 13 -0.07 0.12 0.00 0.00 0.00 0.16 -0.19 -0.15 0.00 8 13 -0.07 0.12 0.00 0.00 0.00 0.16 0.19 0.15 0.00 4 5 6 A A A Frequencies -- 105.1114 109.2873 117.2047 Red. masses -- 39.5436 36.5439 34.7088 Frc consts -- 0.2574 0.2572 0.2809 IR Inten -- 0.0000 0.0000 8.6530 Atom AN X Y Z X Y Z X Y Z 1 17 0.54 -0.22 0.00 0.00 0.00 -0.22 0.00 0.00 0.41 2 17 -0.54 0.22 0.00 0.00 0.00 0.22 0.00 0.00 0.41 3 17 0.00 0.00 -0.04 0.33 0.56 0.00 0.00 0.00 -0.45 4 17 0.00 0.00 0.04 -0.33 -0.56 0.00 0.00 0.00 -0.45 5 35 -0.21 -0.15 0.00 0.00 0.00 0.14 0.00 0.00 0.13 6 35 0.21 0.15 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 7 13 0.06 0.29 0.00 0.00 0.00 0.11 0.00 0.00 -0.33 8 13 -0.06 -0.29 0.00 0.00 0.00 -0.11 0.00 0.00 -0.33 7 8 9 A A A Frequencies -- 119.8154 157.0768 159.5060 Red. masses -- 37.6694 31.2753 39.4035 Frc consts -- 0.3186 0.4546 0.5907 IR Inten -- 12.7427 0.0000 6.3759 Atom AN X Y Z X Y Z X Y Z 1 17 0.42 0.28 0.00 0.00 0.00 -0.27 0.25 -0.16 0.00 2 17 0.41 0.28 0.00 0.00 0.00 0.27 0.25 -0.16 0.00 3 17 -0.32 0.06 0.00 -0.32 0.21 0.00 0.28 0.49 0.00 4 17 -0.32 0.06 0.00 0.32 -0.21 0.00 0.28 0.49 0.00 5 35 0.04 -0.22 0.00 0.00 0.00 -0.09 -0.22 -0.09 0.00 6 35 0.04 -0.22 0.00 0.00 0.00 0.09 -0.22 -0.09 0.00 7 13 -0.25 0.19 0.00 0.00 0.00 -0.52 -0.03 -0.18 0.00 8 13 -0.25 0.19 0.00 0.00 0.00 0.52 -0.03 -0.18 0.00 10 11 12 A A A Frequencies -- 191.7790 263.5891 280.2217 Red. masses -- 36.5436 31.0304 37.8842 Frc consts -- 0.7919 1.2703 1.7527 IR Inten -- 0.0000 0.0002 28.6097 Atom AN X Y Z X Y Z X Y Z 1 17 0.07 0.43 0.00 0.00 0.00 0.04 -0.07 0.38 0.00 2 17 -0.07 -0.43 0.00 0.00 0.00 -0.04 -0.07 0.38 0.00 3 17 0.00 0.00 0.27 0.46 -0.19 0.00 0.46 -0.25 0.00 4 17 0.00 0.00 -0.27 -0.46 0.19 0.00 0.45 -0.25 0.00 5 35 -0.13 -0.18 0.00 0.00 0.00 0.01 -0.16 -0.13 0.00 6 35 0.13 0.18 0.00 0.00 0.00 -0.01 -0.16 -0.13 0.00 7 13 0.31 -0.30 0.00 0.00 0.00 -0.50 -0.04 0.21 0.00 8 13 -0.31 0.30 0.00 0.00 0.00 0.50 -0.04 0.21 0.00 13 14 15 A A A Frequencies -- 307.8023 412.6256 421.2350 Red. masses -- 36.4780 29.3569 30.1834 Frc consts -- 2.0362 2.9449 3.1555 IR Inten -- 0.0000 149.0965 438.6562 Atom AN X Y Z X Y Z X Y Z 1 17 0.06 -0.24 0.00 0.00 0.00 0.04 0.04 -0.16 0.00 2 17 -0.06 0.24 0.00 0.00 0.00 0.04 0.04 -0.16 0.00 3 17 0.00 0.00 0.63 0.00 0.00 0.38 0.20 -0.06 0.00 4 17 0.00 0.00 -0.63 0.00 0.00 0.38 0.20 -0.06 0.00 5 35 0.12 0.09 0.00 0.00 0.00 0.02 0.11 0.09 0.00 6 35 -0.12 -0.09 0.00 0.00 0.00 0.02 0.11 0.09 0.00 7 13 0.10 0.11 0.00 0.01 0.00 -0.59 -0.64 0.02 0.00 8 13 -0.10 -0.11 0.00 0.00 0.00 -0.59 -0.64 0.03 0.00 16 17 18 A A A Frequencies -- 459.2320 574.1390 578.9758 Red. masses -- 29.6286 29.3876 29.3557 Frc consts -- 3.6815 5.7075 5.7978 IR Inten -- 0.0003 0.1535 315.9966 Atom AN X Y Z X Y Z X Y Z 1 17 0.04 -0.09 0.00 0.04 -0.37 0.00 -0.03 0.34 0.00 2 17 -0.04 0.09 0.00 -0.04 0.35 0.00 -0.03 0.35 0.00 3 17 0.00 0.00 -0.19 0.00 0.00 -0.03 0.00 0.02 0.00 4 17 0.00 0.00 0.19 0.00 0.00 0.03 0.00 0.02 0.00 5 35 0.11 0.08 0.00 -0.04 -0.04 0.00 0.05 0.04 0.00 6 35 -0.11 -0.08 0.00 0.04 0.04 0.00 0.05 0.04 0.00 7 13 0.66 0.03 0.00 -0.02 -0.59 0.00 -0.10 -0.62 0.00 8 13 -0.66 -0.03 0.00 0.02 0.62 0.00 -0.10 -0.59 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 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 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 13 and mass 26.98154 Atom 8 has atomic number 13 and mass 26.98154 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2893.653007971.324619542.32250 X 0.99968 -0.02525 0.00000 Y 0.02525 0.99968 0.00000 Z 0.00000 0.00000 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) 0.02993 0.01087 0.00908 Rotational constants (GHZ): 0.62369 0.22640 0.18913 Zero-point vibrational energy 26305.4 (Joules/Mol) 6.28715 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.19 70.66 105.04 151.23 157.24 (Kelvin) 168.63 172.39 226.00 229.49 275.93 379.25 403.18 442.86 593.68 606.06 660.73 826.06 833.02 Zero-point correction= 0.010019 (Hartree/Particle) Thermal correction to Energy= 0.022566 Thermal correction to Enthalpy= 0.023510 Thermal correction to Gibbs Free Energy= -0.034126 Sum of electronic and zero-point Energies= -2352.406279 Sum of electronic and thermal Energies= -2352.393733 Sum of electronic and thermal Enthalpies= -2352.392789 Sum of electronic and thermal Free Energies= -2352.450425 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.160 36.765 121.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.753 Vibrational 12.383 30.803 44.085 Vibration 1 0.593 1.986 6.821 Vibration 2 0.595 1.978 4.853 Vibration 3 0.599 1.967 4.071 Vibration 4 0.605 1.945 3.357 Vibration 5 0.606 1.942 3.282 Vibration 6 0.608 1.935 3.146 Vibration 7 0.609 1.933 3.103 Vibration 8 0.621 1.895 2.585 Vibration 9 0.621 1.892 2.556 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.740 1.638 Vibration 12 0.680 1.710 1.532 Vibration 13 0.698 1.659 1.374 Vibration 14 0.776 1.443 0.917 Vibration 15 0.784 1.424 0.888 Vibration 16 0.817 1.340 0.768 Vibration 17 0.930 1.087 0.496 Vibration 18 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.497601D+16 15.696881 36.143405 Total V=0 0.202017D+21 20.305387 46.754882 Vib (Bot) 0.361453D+01 0.558051 1.284961 Vib (Bot) 1 0.113819D+02 1.056213 2.432020 Vib (Bot) 2 0.420943D+01 0.624224 1.437328 Vib (Bot) 3 0.282374D+01 0.450824 1.038061 Vib (Bot) 4 0.195050D+01 0.290146 0.668087 Vib (Bot) 5 0.187435D+01 0.272851 0.628262 Vib (Bot) 6 0.174471D+01 0.241723 0.556589 Vib (Bot) 7 0.170568D+01 0.231897 0.533962 Vib (Bot) 8 0.128820D+01 0.109982 0.253243 Vib (Bot) 9 0.126764D+01 0.102996 0.237157 Vib (Bot) 10 0.104292D+01 0.018252 0.042026 Vib (Bot) 11 0.735565D+00 -0.133379 -0.307116 Vib (Bot) 12 0.686026D+00 -0.163659 -0.376840 Vib (Bot) 13 0.615114D+00 -0.211044 -0.485948 Vib (Bot) 14 0.427928D+00 -0.368629 -0.848801 Vib (Bot) 15 0.416451D+00 -0.380436 -0.875987 Vib (Bot) 16 0.370610D+00 -0.431083 -0.992604 Vib (Bot) 17 0.266966D+00 -0.573544 -1.320634 Vib (Bot) 18 0.263463D+00 -0.579281 -1.333844 Vib (V=0) 0.146743D+06 5.166557 11.896438 Vib (V=0) 1 0.118928D+02 1.075285 2.475935 Vib (V=0) 2 0.473903D+01 0.675689 1.555831 Vib (V=0) 3 0.336766D+01 0.527329 1.214219 Vib (V=0) 4 0.251357D+01 0.400291 0.921704 Vib (V=0) 5 0.243989D+01 0.387371 0.891954 Vib (V=0) 6 0.231494D+01 0.364540 0.839385 Vib (V=0) 7 0.227745D+01 0.357449 0.823057 Vib (V=0) 8 0.188183D+01 0.274580 0.632244 Vib (V=0) 9 0.186269D+01 0.270140 0.622020 Vib (V=0) 10 0.165658D+01 0.219213 0.504757 Vib (V=0) 11 0.138941D+01 0.142831 0.328882 Vib (V=0) 12 0.134890D+01 0.129980 0.299290 Vib (V=0) 13 0.129269D+01 0.111496 0.256729 Vib (V=0) 14 0.115812D+01 0.063754 0.146798 Vib (V=0) 15 0.115072D+01 0.060968 0.140384 Vib (V=0) 16 0.112238D+01 0.050138 0.115448 Vib (V=0) 17 0.106681D+01 0.028086 0.064671 Vib (V=0) 18 0.106517D+01 0.027417 0.063131 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.531082D+07 6.725162 15.485258 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000006595 0.000064928 -0.000004895 2 17 0.000000059 -0.000006592 0.000005062 3 17 0.000004961 0.000006860 -0.000001649 4 17 0.000007253 0.000001785 0.000021600 5 35 -0.000017431 -0.000003239 -0.000002274 6 35 0.000017669 0.000006130 0.000002390 7 13 -0.000064109 -0.000020926 -0.000022246 8 13 0.000045003 -0.000048946 0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064928 RMS 0.000025076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00060 0.00477 0.01081 0.01692 0.01729 Eigenvalues --- 0.01925 0.02250 0.02979 0.03864 0.05393 Eigenvalues --- 0.08346 0.11770 0.13756 0.19208 0.23286 Eigenvalues --- 0.26911 0.38046 0.38861 Angle between quadratic step and forces= 53.17 degrees. Linear search not attempted -- first point. TrRot= -0.000011 -0.000008 0.000005 -0.000006 0.000001 -0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.30302 0.00001 0.00000 0.00000 -0.00007 -3.30309 Y1 -5.08162 0.00006 0.00000 0.00067 0.00070 -5.08093 Z1 -0.00005 0.00000 0.00000 -0.00023 -0.00022 -0.00027 X2 3.30335 0.00000 0.00000 -0.00024 -0.00020 3.30316 Y2 5.08155 -0.00001 0.00000 -0.00051 -0.00055 5.08099 Z2 0.00011 0.00001 0.00000 0.00015 0.00015 0.00026 X3 -0.00010 0.00000 0.00000 0.00011 0.00010 0.00000 Y3 -0.00021 0.00001 0.00000 0.00012 0.00011 -0.00010 Z3 3.07495 0.00000 0.00000 0.00019 0.00020 3.07515 X4 0.00004 0.00001 0.00000 0.00004 0.00002 0.00006 Y4 0.00043 0.00000 0.00000 -0.00025 -0.00026 0.00017 Z4 -3.07516 0.00002 0.00000 -0.00001 -0.00001 -3.07516 X5 -6.22072 -0.00002 0.00000 -0.00021 -0.00021 -6.22093 Y5 1.50600 0.00000 0.00000 -0.00025 -0.00019 1.50581 Z5 0.00010 0.00000 0.00000 -0.00012 -0.00011 0.00000 X6 6.22052 0.00002 0.00000 0.00049 0.00046 6.22099 Y6 -1.50618 0.00001 0.00000 0.00051 0.00044 -1.50574 Z6 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 X7 2.84255 -0.00006 0.00000 -0.00043 -0.00043 2.84212 Y7 1.15182 -0.00002 0.00000 -0.00049 -0.00053 1.15129 Z7 0.00043 -0.00002 0.00000 -0.00035 -0.00035 0.00007 X8 -2.84237 0.00005 0.00000 0.00033 0.00031 -2.84206 Y8 -1.15151 -0.00005 0.00000 0.00026 0.00028 -1.15122 Z8 -0.00039 0.00000 0.00000 0.00030 0.00031 -0.00009 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000698 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-5.586538D-08 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 4 minutes 27.3 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 13:41:03 2013.