Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80276/Gau-7679.inp" -scrdir="/home/scan-user-1/run/80276/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7680. 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.5424784.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 D Frequency Analysis ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 2.75147 1.82911 -0.00006 Cl 2.75147 -1.82911 -0.00006 Cl -2.75147 -1.82911 0.00005 Cl -2.75147 1.82911 0.00006 Br -0.00006 0. 1.78699 Br 0.00006 0. -1.78699 Al 1.73299 0. 0.0004 Al -1.73299 0. -0.0004 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 2.751472 1.829106 -0.000064 2 17 0 2.751465 -1.829112 -0.000055 3 17 0 -2.751467 -1.829112 0.000054 4 17 0 -2.751471 1.829108 0.000064 5 35 0 -0.000057 0.000003 1.786988 6 35 0 0.000057 0.000003 -1.786988 7 13 0 1.732988 0.000000 0.000404 8 13 0 -1.732987 -0.000001 -0.000404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.658218 0.000000 3 Cl 6.607942 5.502932 0.000000 4 Cl 5.502943 6.607941 3.658220 0.000000 5 Br 3.756339 3.756336 3.756202 3.756195 0.000000 6 Br 3.756195 3.756200 3.756337 3.756339 3.573976 7 Al 2.093547 2.093549 4.843138 4.843140 2.489041 8 Al 4.843140 4.843135 2.093549 2.093550 2.489541 6 7 8 6 Br 0.000000 7 Al 2.489542 0.000000 8 Al 2.489041 3.465975 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 -2.751472 -1.829106 -0.000064 2 17 0 -2.751465 1.829112 -0.000055 3 17 0 2.751467 1.829112 0.000054 4 17 0 2.751471 -1.829108 0.000064 5 35 0 0.000057 -0.000003 1.786988 6 35 0 -0.000057 -0.000003 -1.786988 7 13 0 -1.732988 0.000000 0.000404 8 13 0 1.732987 0.000001 -0.000404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5199389 0.2992222 0.2929689 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 750.0668354674 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= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.02D-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) = -2352.40630787 A.U. after 12 cycles NFock= 12 Conv=0.45D-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= 679 LenP2D= 3980. 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=31161973. 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= 9.51D+01 3.63D+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= 1.06D+01 8.10D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 9.49D-02 9.83D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 1.09D-03 8.31D-03. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.34D-06 4.15D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 2.83D-09 1.43D-05. 6 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 3.45D-12 4.28D-07. 2 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 5.08D-15 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 4.47D-15 Solved reduced A of dimension 151 with 27 vectors. Isotropic polarizability for W= 0.000000 107.06 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 -- -101.53735-101.53735-101.53734-101.53734 -56.15907 Alpha occ. eigenvalues -- -56.15906 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22606 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22603 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24816 -4.24815 -2.80226 Alpha occ. eigenvalues -- -2.80226 -2.80143 -2.80143 -2.79926 -2.79925 Alpha occ. eigenvalues -- -0.85444 -0.84200 -0.83147 -0.83134 -0.83024 Alpha occ. eigenvalues -- -0.82362 -0.49393 -0.48454 -0.43059 -0.42574 Alpha occ. eigenvalues -- -0.41813 -0.40559 -0.40312 -0.38057 -0.37064 Alpha occ. eigenvalues -- -0.36916 -0.35833 -0.35661 -0.35470 -0.34942 Alpha occ. eigenvalues -- -0.34688 -0.34240 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06247 -0.03015 0.01470 0.01655 Alpha virt. eigenvalues -- 0.02758 0.02920 0.04721 0.08946 0.11970 Alpha virt. eigenvalues -- 0.13534 0.14952 0.16250 0.17928 0.18187 Alpha virt. eigenvalues -- 0.21441 0.32008 0.32841 0.32973 0.33799 Alpha virt. eigenvalues -- 0.34029 0.34117 0.34779 0.41260 0.43198 Alpha virt. eigenvalues -- 0.43430 0.43573 0.45075 0.45510 0.46122 Alpha virt. eigenvalues -- 0.48466 0.50133 0.50691 0.53932 0.55143 Alpha virt. eigenvalues -- 0.55994 0.57301 0.59709 0.60592 0.61060 Alpha virt. eigenvalues -- 0.61891 0.62558 0.62891 0.64003 0.67435 Alpha virt. eigenvalues -- 0.68149 0.68424 0.79570 0.84946 0.85003 Alpha virt. eigenvalues -- 0.85080 0.85221 0.85304 0.85405 0.85560 Alpha virt. eigenvalues -- 0.86537 0.89334 0.90282 0.91709 0.92668 Alpha virt. eigenvalues -- 0.94963 0.95380 0.98979 1.01976 1.20468 Alpha virt. eigenvalues -- 1.21261 1.27155 1.27687 19.05640 19.81314 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.828182 -0.017273 -0.000001 0.000048 -0.017830 -0.017836 2 Cl -0.017273 16.828184 0.000048 -0.000001 -0.017830 -0.017836 3 Cl -0.000001 0.000048 16.828184 -0.017273 -0.017835 -0.017830 4 Cl 0.000048 -0.000001 -0.017273 16.828184 -0.017836 -0.017830 5 Br -0.017830 -0.017830 -0.017835 -0.017836 6.815646 -0.047241 6 Br -0.017836 -0.017836 -0.017830 -0.017830 -0.047241 6.815646 7 Al 0.412293 0.412292 -0.004222 -0.004222 0.213465 0.213252 8 Al -0.004222 -0.004222 0.412292 0.412292 0.213252 0.213465 7 8 1 Cl 0.412293 -0.004222 2 Cl 0.412292 -0.004222 3 Cl -0.004222 0.412292 4 Cl -0.004222 0.412292 5 Br 0.213465 0.213252 6 Br 0.213252 0.213465 7 Al 11.303615 -0.036983 8 Al -0.036983 11.303615 Mulliken charges: 1 1 Cl -0.183360 2 Cl -0.183361 3 Cl -0.183361 4 Cl -0.183361 5 Br -0.123790 6 Br -0.123790 7 Al 0.490511 8 Al 0.490513 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183360 2 Cl -0.183361 3 Cl -0.183361 4 Cl -0.183361 5 Br -0.123790 6 Br -0.123790 7 Al 0.490511 8 Al 0.490513 APT charges: 1 1 Cl -0.588039 2 Cl -0.588039 3 Cl -0.588039 4 Cl -0.588040 5 Br -0.671904 6 Br -0.671904 7 Al 1.847983 8 Al 1.847983 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.588039 2 Cl -0.588039 3 Cl -0.588039 4 Cl -0.588040 5 Br -0.671904 6 Br -0.671904 7 Al 1.847983 8 Al 1.847983 Electronic spatial extent (au): = 3337.6695 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= -115.7002 YY= -114.1735 ZZ= -104.1825 XY= 0.0000 XZ= -0.0044 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3481 YY= -2.8215 ZZ= 7.1696 XY= 0.0000 XZ= -0.0044 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0003 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2989.6068 YYYY= -1155.3190 ZZZZ= -708.7571 XXXY= 0.0003 XXXZ= -0.0034 YYYX= 0.0002 YYYZ= 0.0001 ZZZX= 0.0097 ZZZY= 0.0001 XXYY= -710.0020 XXZZ= -580.1096 YYZZ= -317.5703 XXYZ= 0.0000 YYXZ= 0.0155 ZZXY= 0.0000 N-N= 7.500668354674D+02 E-N=-7.084808241419D+03 KE= 2.329845819541D+03 Exact polarizability: 125.334 0.000 105.396 0.006 0.000 90.459 Approx polarizability: 155.055 0.000 148.849 0.017 0.000 133.354 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 --- -5.0207 -4.4749 -3.1539 -0.0018 0.0027 0.0035 Low frequencies --- 14.9497 63.3650 86.1484 Diagonal vibrational polarizability: 102.7989616 74.7216112 47.7329285 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 -- 14.9497 63.3650 86.1480 Red. masses -- 41.0126 34.9689 47.7796 Frc consts -- 0.0054 0.0827 0.2089 IR Inten -- 0.3431 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 -0.37 0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 2 17 0.37 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 3 17 -0.37 0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 4 17 0.37 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 5 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 6 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 7 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 86.8365 107.6306 111.0815 Red. masses -- 36.1738 44.4392 32.7370 Frc consts -- 0.1607 0.3033 0.2380 IR Inten -- 0.0000 4.5725 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.45 -0.13 0.00 0.00 0.00 0.43 0.39 0.17 0.00 2 17 0.45 0.13 0.00 0.00 0.00 0.43 -0.39 0.17 0.00 3 17 -0.45 0.13 0.00 0.00 0.00 0.43 -0.39 -0.17 0.00 4 17 -0.45 -0.13 0.00 0.00 0.00 0.43 0.39 -0.17 0.00 5 35 0.00 0.00 0.15 0.00 0.00 -0.33 0.00 0.00 0.00 6 35 0.00 0.00 -0.15 0.00 0.00 -0.33 0.00 0.00 0.00 7 13 0.20 0.00 0.00 0.00 0.00 -0.14 0.00 0.37 0.00 8 13 -0.20 0.00 0.00 0.00 0.00 -0.14 0.00 -0.37 0.00 7 8 9 A A A Frequencies -- 125.6530 134.9028 138.3962 Red. masses -- 40.8831 47.1354 39.3302 Frc consts -- 0.3803 0.5054 0.4438 IR Inten -- 8.1379 0.0000 7.0365 Atom AN X Y Z X Y Z X Y Z 1 17 0.35 -0.28 0.00 0.00 0.00 -0.36 -0.36 -0.17 0.00 2 17 0.35 0.28 0.00 0.00 0.00 -0.36 0.36 -0.17 0.00 3 17 0.35 -0.28 0.00 0.00 0.00 0.36 -0.36 -0.17 0.00 4 17 0.35 0.28 0.00 0.00 0.00 0.36 0.36 -0.17 0.00 5 35 -0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.27 0.00 6 35 -0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 0.00 7 13 -0.14 0.00 0.00 0.00 0.00 0.30 0.00 -0.34 0.00 8 13 -0.14 0.00 0.00 0.00 0.00 -0.30 0.00 -0.34 0.00 10 11 12 A A A Frequencies -- 162.6285 196.9558 241.0011 Red. masses -- 53.6572 30.8870 36.9942 Frc consts -- 0.8361 0.7059 1.2660 IR Inten -- 0.0000 0.0000 99.7112 Atom AN X Y Z X Y Z X Y Z 1 17 -0.15 0.27 0.00 0.00 0.00 -0.02 -0.10 -0.31 0.00 2 17 -0.15 -0.27 0.00 0.00 0.00 -0.02 -0.10 0.31 0.00 3 17 0.15 -0.27 0.00 0.00 0.00 0.02 -0.10 -0.31 0.00 4 17 0.15 0.27 0.00 0.00 0.00 0.02 -0.10 0.31 0.00 5 35 0.00 0.00 0.48 -0.19 0.00 0.00 0.25 0.00 0.00 6 35 0.00 0.00 -0.48 0.19 0.00 0.00 0.25 0.00 0.00 7 13 0.29 0.00 0.00 0.00 0.00 0.68 -0.47 0.00 0.00 8 13 -0.29 0.00 0.00 0.00 0.00 -0.68 -0.47 0.00 0.00 13 14 15 A A A Frequencies -- 246.7618 341.3657 467.0693 Red. masses -- 36.5160 30.2301 30.5923 Frc consts -- 1.3101 2.0755 3.9321 IR Inten -- 0.0000 160.6959 346.3775 Atom AN X Y Z X Y Z X Y Z 1 17 0.11 0.34 0.00 0.00 0.00 0.07 0.17 0.28 0.00 2 17 0.11 -0.34 0.00 0.00 0.00 0.07 0.17 -0.28 0.00 3 17 -0.11 -0.34 0.00 0.00 0.00 0.07 0.17 0.28 0.00 4 17 -0.11 0.34 0.00 0.00 0.00 0.07 0.17 -0.28 0.00 5 35 0.00 0.00 -0.23 0.00 0.00 0.17 0.03 0.00 0.00 6 35 0.00 0.00 0.23 0.00 0.00 0.17 0.03 0.00 0.00 7 13 0.45 0.00 0.00 0.00 0.00 -0.68 -0.53 0.00 0.00 8 13 -0.45 0.00 0.00 0.00 0.00 -0.68 -0.53 0.00 0.00 16 17 18 A A A Frequencies -- 493.7701 608.0123 616.2375 Red. masses -- 30.0651 29.1541 29.0946 Frc consts -- 4.3188 6.3500 6.5097 IR Inten -- 0.0000 0.0000 331.8480 Atom AN X Y Z X Y Z X Y Z 1 17 -0.16 -0.26 0.00 -0.12 -0.23 0.00 0.12 0.23 0.00 2 17 -0.16 0.26 0.00 0.12 -0.23 0.00 -0.12 0.23 0.00 3 17 0.16 0.26 0.00 0.12 0.23 0.00 0.12 0.23 0.00 4 17 0.16 -0.26 0.00 -0.12 0.23 0.00 -0.12 0.23 0.00 5 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 6 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.00 7 13 0.56 0.00 0.00 0.00 0.60 0.00 0.00 -0.61 0.00 8 13 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 -0.61 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 -- 3471.064206031.440746160.18115 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02495 0.01436 0.01406 Rotational constants (GHZ): 0.51994 0.29922 0.29297 Zero-point vibrational energy 25377.4 (Joules/Mol) 6.06534 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.51 91.17 123.95 124.94 154.86 (Kelvin) 159.82 180.79 194.09 199.12 233.99 283.38 346.75 355.03 491.15 672.01 710.42 874.79 886.63 Zero-point correction= 0.009666 (Hartree/Particle) Thermal correction to Energy= 0.022525 Thermal correction to Enthalpy= 0.023470 Thermal correction to Gibbs Free Energy= -0.034835 Sum of electronic and zero-point Energies= -2352.396642 Sum of electronic and thermal Energies= -2352.383783 Sum of electronic and thermal Enthalpies= -2352.382838 Sum of electronic and thermal Free Energies= -2352.441143 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.952 122.713 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.222 Vibrational 12.357 30.990 46.025 Vibration 1 0.593 1.986 7.212 Vibration 2 0.597 1.972 4.350 Vibration 3 0.601 1.959 3.746 Vibration 4 0.601 1.958 3.730 Vibration 5 0.606 1.943 3.311 Vibration 6 0.607 1.940 3.250 Vibration 7 0.611 1.927 3.012 Vibration 8 0.613 1.918 2.875 Vibration 9 0.614 1.915 2.826 Vibration 10 0.623 1.888 2.519 Vibration 11 0.636 1.844 2.161 Vibration 12 0.658 1.778 1.795 Vibration 13 0.661 1.768 1.754 Vibration 14 0.721 1.593 1.206 Vibration 15 0.824 1.323 0.746 Vibration 16 0.849 1.264 0.674 Vibration 17 0.967 1.015 0.436 Vibration 18 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.105483D+17 16.023182 36.894739 Total V=0 0.294510D+21 20.469100 47.131844 Vib (Bot) 0.100099D+02 1.000429 2.303573 Vib (Bot) 1 0.138585D+02 1.141715 2.628896 Vib (Bot) 2 0.325763D+01 0.512902 1.181001 Vib (Bot) 3 0.238822D+01 0.378074 0.870548 Vib (Bot) 4 0.236901D+01 0.374567 0.862472 Vib (Bot) 5 0.190386D+01 0.279635 0.643884 Vib (Bot) 6 0.184337D+01 0.265613 0.611596 Vib (Bot) 7 0.162419D+01 0.210636 0.485008 Vib (Bot) 8 0.150931D+01 0.178779 0.411654 Vib (Bot) 9 0.146986D+01 0.167276 0.385168 Vib (Bot) 10 0.124210D+01 0.094157 0.216804 Vib (Bot) 11 0.101356D+01 0.005848 0.013465 Vib (Bot) 12 0.813238D+00 -0.089782 -0.206732 Vib (Bot) 13 0.792139D+00 -0.101199 -0.233019 Vib (Bot) 14 0.543477D+00 -0.264818 -0.609767 Vib (Bot) 15 0.362023D+00 -0.441263 -1.016046 Vib (Bot) 16 0.334689D+00 -0.475358 -1.094552 Vib (Bot) 17 0.243561D+00 -0.613393 -1.412388 Vib (Bot) 18 0.238254D+00 -0.622960 -1.434418 Vib (V=0) 0.279477D+06 5.446347 12.540677 Vib (V=0) 1 0.143675D+02 1.157381 2.664967 Vib (V=0) 2 0.379578D+01 0.579301 1.333890 Vib (V=0) 3 0.294000D+01 0.468347 1.078409 Vib (V=0) 4 0.292120D+01 0.465561 1.071994 Vib (V=0) 5 0.246842D+01 0.392420 0.903579 Vib (V=0) 6 0.240998D+01 0.382013 0.879618 Vib (V=0) 7 0.219941D+01 0.342306 0.788188 Vib (V=0) 8 0.208998D+01 0.320141 0.737153 Vib (V=0) 9 0.205258D+01 0.312299 0.719095 Vib (V=0) 10 0.183896D+01 0.264572 0.609200 Vib (V=0) 11 0.163018D+01 0.212234 0.488688 Vib (V=0) 12 0.145465D+01 0.162758 0.374765 Vib (V=0) 13 0.143674D+01 0.157378 0.362377 Vib (V=0) 14 0.123849D+01 0.092893 0.213893 Vib (V=0) 15 0.111730D+01 0.048170 0.110916 Vib (V=0) 16 0.110168D+01 0.042055 0.096835 Vib (V=0) 17 0.105617D+01 0.023733 0.054646 Vib (V=0) 18 0.105386D+01 0.022784 0.052463 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.406523D+07 6.609085 15.217981 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005032 -0.000036290 0.000005506 2 17 -0.000005306 0.000036782 0.000005416 3 17 0.000005434 0.000036954 -0.000005400 4 17 0.000005406 -0.000036997 -0.000005500 5 35 -0.000007068 -0.000000043 -0.000032090 6 35 0.000007112 -0.000000033 0.000032093 7 13 0.000043401 -0.000000482 -0.000024728 8 13 -0.000043948 0.000000108 0.000024702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043948 RMS 0.000023123 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 --- 0.00036 0.00531 0.01025 0.01526 0.01530 Eigenvalues --- 0.02032 0.02451 0.02862 0.03290 0.04715 Eigenvalues --- 0.06386 0.09879 0.11507 0.15678 0.25814 Eigenvalues --- 0.28437 0.41358 0.42336 Angle between quadratic step and forces= 59.13 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000001 0.000000 0.000000 -0.000005 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.19953 -0.00001 0.00000 0.00147 0.00147 5.20099 Y1 3.45651 -0.00004 0.00000 -0.00057 -0.00056 3.45594 Z1 -0.00012 0.00001 0.00000 0.00021 0.00024 0.00012 X2 5.19952 -0.00001 0.00000 0.00148 0.00148 5.20099 Y2 -3.45652 0.00004 0.00000 0.00057 0.00057 -3.45595 Z2 -0.00010 0.00001 0.00000 0.00020 0.00022 0.00012 X3 -5.19952 0.00001 0.00000 -0.00148 -0.00148 -5.20099 Y3 -3.45652 0.00004 0.00000 0.00057 0.00057 -3.45595 Z3 0.00010 -0.00001 0.00000 -0.00020 -0.00022 -0.00012 X4 -5.19953 0.00001 0.00000 -0.00147 -0.00147 -5.20099 Y4 3.45651 -0.00004 0.00000 -0.00057 -0.00057 3.45595 Z4 0.00012 -0.00001 0.00000 -0.00021 -0.00024 -0.00012 X5 -0.00011 -0.00001 0.00000 0.00005 0.00003 -0.00008 Y5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Z5 3.37692 -0.00003 0.00000 -0.00076 -0.00076 3.37616 X6 0.00011 0.00001 0.00000 -0.00005 -0.00003 0.00008 Y6 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Z6 -3.37692 0.00003 0.00000 0.00076 0.00076 -3.37616 X7 3.27487 0.00004 0.00000 0.00087 0.00087 3.27574 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.00076 -0.00002 0.00000 -0.00071 -0.00069 0.00007 X8 -3.27487 -0.00004 0.00000 -0.00087 -0.00087 -3.27574 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -0.00076 0.00002 0.00000 0.00071 0.00069 -0.00007 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001478 0.001800 YES RMS Displacement 0.000758 0.001200 YES Predicted change in Energy=-1.079020D-07 Optimization completed. -- Stationary point found. 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STEPHEN Job cpu time: 0 days 0 hours 3 minutes 30.4 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 13:13:47 2013.