Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80288/Gau-18415.inp" -scrdir="/home/scan-user-1/run/80288/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18416. 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.5424811.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 B Frequency Analysis ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -2.61909 2.3021 0.00001 Cl 2.61907 2.30215 0.00001 Cl 0. 0.45076 -1.62708 Cl 0.00002 0.45076 1.62706 Br -2.76279 -1.50811 0. Br 2.76282 -1.50809 0.00001 Al -1.62308 0.46037 0.00002 Al 1.62301 0.46031 -0.00006 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 -2.619092 2.302103 0.000014 2 17 0 2.619074 2.302145 0.000011 3 17 0 -0.000002 0.450761 -1.627080 4 17 0 0.000015 0.450762 1.627061 5 35 0 -2.762792 -1.508108 0.000000 6 35 0 2.762820 -1.508088 0.000012 7 13 0 -1.623078 0.460367 0.000017 8 13 0 1.623010 0.460308 -0.000058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.238166 0.000000 3 Cl 3.596461 3.596471 0.000000 4 Cl 3.596452 3.596440 3.254141 0.000000 5 Br 3.812920 6.594127 3.757335 3.757340 0.000000 6 Br 6.594129 3.812944 3.757353 3.757323 5.525612 7 Al 2.093809 4.624716 2.298241 2.298216 2.274608 8 Al 4.624677 2.093921 2.298143 2.298199 4.807278 6 7 8 6 Br 0.000000 7 Al 4.807381 0.000000 8 Al 2.274588 3.246088 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 2.619092 2.302103 -0.000014 2 17 0 -2.619074 2.302144 -0.000011 3 17 0 0.000002 0.450761 1.627080 4 17 0 -0.000015 0.450762 -1.627061 5 35 0 2.762792 -1.508108 0.000000 6 35 0 -2.762820 -1.508089 -0.000012 7 13 0 1.623078 0.460367 -0.000017 8 13 0 -1.623010 0.460308 0.000058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5380875 0.2512036 0.1958269 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 825.9005327591 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= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-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) = -2352.41626676 A.U. after 12 cycles NFock= 12 Conv=0.50D-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= 4230. 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= 1.07D+02 4.49D+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= 1.05D+01 8.32D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 2.11D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 8.52D-03 1.84D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.04D-05 1.09D-03. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 5.43D-08 7.07D-05. 5 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 5.74D-11 1.47D-06. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.08D-13 5.53D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 151 with 27 vectors. Isotropic polarizability for W= 0.000000 104.80 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 -- -101.59178-101.59176-101.53728-101.53726 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52751 -9.52745 -9.47103 -9.47100 Alpha occ. eigenvalues -- -7.28548 -7.28546 -7.28460 -7.28459 -7.28117 Alpha occ. eigenvalues -- -7.28114 -7.23065 -7.23063 -7.22599 -7.22597 Alpha occ. eigenvalues -- -7.22577 -7.22575 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91062 -0.88770 -0.83721 -0.83566 -0.78016 Alpha occ. eigenvalues -- -0.77943 -0.51121 -0.50841 -0.46389 -0.43577 Alpha occ. eigenvalues -- -0.42581 -0.41230 -0.41201 -0.40138 -0.38669 Alpha occ. eigenvalues -- -0.37258 -0.35484 -0.35258 -0.35065 -0.34941 Alpha occ. eigenvalues -- -0.32294 -0.32278 -0.31975 -0.31905 Alpha virt. eigenvalues -- -0.06382 -0.04768 -0.03210 0.01404 0.01955 Alpha virt. eigenvalues -- 0.02801 0.03039 0.05137 0.08363 0.11549 Alpha virt. eigenvalues -- 0.13385 0.14619 0.14937 0.17137 0.18199 Alpha virt. eigenvalues -- 0.19673 0.27900 0.32836 0.33002 0.33491 Alpha virt. eigenvalues -- 0.33676 0.34873 0.37526 0.37702 0.37837 Alpha virt. eigenvalues -- 0.40934 0.43203 0.43772 0.47850 0.47931 Alpha virt. eigenvalues -- 0.50578 0.51281 0.52095 0.53705 0.54158 Alpha virt. eigenvalues -- 0.54401 0.55280 0.55286 0.58689 0.61769 Alpha virt. eigenvalues -- 0.61974 0.63112 0.64135 0.65058 0.65089 Alpha virt. eigenvalues -- 0.66715 0.69181 0.74049 0.79902 0.80706 Alpha virt. eigenvalues -- 0.81576 0.84443 0.84530 0.85542 0.85673 Alpha virt. eigenvalues -- 0.85767 0.86036 0.89707 0.95222 0.95322 Alpha virt. eigenvalues -- 0.97358 0.97546 1.05754 1.06510 1.09202 Alpha virt. eigenvalues -- 1.14465 1.25498 1.25845 19.15959 19.51548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.823506 0.000022 -0.018410 -0.018410 -0.017264 -0.000003 2 Cl 0.000022 16.823635 -0.018410 -0.018412 -0.000003 -0.017264 3 Cl -0.018410 -0.018410 16.884278 -0.050094 -0.018082 -0.018080 4 Cl -0.018410 -0.018412 -0.050094 16.884299 -0.018082 -0.018082 5 Br -0.017264 -0.000003 -0.018082 -0.018082 6.755227 0.000005 6 Br -0.000003 -0.017264 -0.018080 -0.018082 0.000005 6.755209 7 Al 0.420059 -0.004522 0.199040 0.199056 0.449374 -0.002324 8 Al -0.004522 0.420023 0.199072 0.199052 -0.002323 0.449382 7 8 1 Cl 0.420059 -0.004522 2 Cl -0.004522 0.420023 3 Cl 0.199040 0.199072 4 Cl 0.199056 0.199052 5 Br 0.449374 -0.002323 6 Br -0.002324 0.449382 7 Al 11.289842 -0.043715 8 Al -0.043715 11.289836 Mulliken charges: 1 1 Cl -0.184978 2 Cl -0.185069 3 Cl -0.159314 4 Cl -0.159327 5 Br -0.148852 6 Br -0.148842 7 Al 0.493188 8 Al 0.493195 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.184978 2 Cl -0.185069 3 Cl -0.159314 4 Cl -0.159327 5 Br -0.148852 6 Br -0.148842 7 Al 0.493188 8 Al 0.493195 APT charges: 1 1 Cl -0.584086 2 Cl -0.584113 3 Cl -0.722514 4 Cl -0.722516 5 Br -0.516262 6 Br -0.516265 7 Al 1.822885 8 Al 1.822872 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.584086 2 Cl -0.584113 3 Cl -0.722514 4 Cl -0.722516 5 Br -0.516262 6 Br -0.516265 7 Al 1.822885 8 Al 1.822872 Electronic spatial extent (au): = 2830.5583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= 0.1674 Z= 0.0002 Tot= 0.1674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8569 YY= -114.5109 ZZ= -102.9103 XY= 0.0023 XZ= -0.0004 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4309 YY= -3.0848 ZZ= 8.5157 XY= 0.0023 XZ= -0.0004 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0065 YYY= -115.0674 ZZZ= 0.0000 XYY= 0.0048 XXY= -37.8063 XXZ= 0.0003 XZZ= 0.0006 YZZ= -32.7184 YYZ= -0.0003 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3098.3144 YYYY= -1427.6863 ZZZZ= -521.3086 XXXY= 0.0195 XXXZ= 0.0013 YYYX= 0.0137 YYYZ= 0.0004 ZZZX= 0.0013 ZZZY= 0.0008 XXYY= -767.8173 XXZZ= -572.8785 YYZZ= -330.4289 XXYZ= 0.0007 YYXZ= 0.0017 ZZXY= 0.0020 N-N= 8.259005327591D+02 E-N=-7.235228380909D+03 KE= 2.329922936035D+03 Exact polarizability: 117.702 0.000 118.561 0.001 0.000 78.133 Approx polarizability: 143.316 0.000 171.575 0.001 0.000 110.997 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 --- -4.0974 -2.3504 0.0029 0.0033 0.0044 1.4416 Low frequencies --- 17.1788 50.9303 78.5368 Diagonal vibrational polarizability: 98.6310580 73.5944266 41.1656882 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 -- 17.1788 50.9302 78.5368 Red. masses -- 51.7074 43.3007 42.3539 Frc consts -- 0.0090 0.0662 0.1539 IR Inten -- 0.4365 0.0000 0.0226 Atom AN X Y Z X Y Z X Y Z 1 17 -0.37 0.11 0.00 0.00 0.00 0.61 0.55 -0.25 0.00 2 17 0.37 0.11 0.00 0.00 0.00 -0.61 -0.55 -0.25 0.00 3 17 0.00 -0.39 0.00 -0.12 0.00 0.00 0.00 0.15 -0.08 4 17 0.00 -0.39 0.00 0.12 0.00 0.00 0.00 0.15 0.08 5 35 0.41 0.15 0.00 0.00 0.00 -0.31 0.29 0.06 0.00 6 35 -0.41 0.15 0.00 0.00 0.00 0.31 -0.29 0.06 0.00 7 13 0.00 -0.09 0.00 0.00 0.00 0.12 0.13 -0.03 0.00 8 13 0.00 -0.09 0.00 0.00 0.00 -0.12 -0.13 -0.03 0.00 4 5 6 A A A Frequencies -- 98.9727 103.1882 120.5077 Red. masses -- 41.9945 37.9305 38.6298 Frc consts -- 0.2424 0.2380 0.3305 IR Inten -- 0.1744 2.7560 12.9208 Atom AN X Y Z X Y Z X Y Z 1 17 -0.38 -0.25 0.00 0.00 0.00 0.03 0.37 -0.38 0.00 2 17 -0.38 0.25 0.00 0.00 0.00 0.03 0.37 0.38 0.00 3 17 -0.17 0.00 0.00 0.00 -0.54 -0.32 -0.29 0.00 0.00 4 17 -0.17 0.00 0.00 0.00 0.54 -0.32 -0.29 0.00 0.00 5 35 0.30 -0.15 0.00 0.00 0.00 0.21 0.06 0.23 0.00 6 35 0.30 0.15 0.00 0.00 0.00 0.21 0.06 -0.23 0.00 7 13 -0.15 -0.36 0.00 0.00 0.00 -0.25 -0.28 -0.01 0.00 8 13 -0.15 0.36 0.00 0.00 0.00 -0.25 -0.28 0.01 0.00 7 8 9 A A A Frequencies -- 122.6854 156.7721 158.4579 Red. masses -- 34.1953 31.3198 41.2682 Frc consts -- 0.3033 0.4535 0.6105 IR Inten -- 5.9828 0.0000 5.1435 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.43 0.00 0.00 0.26 -0.30 0.05 0.00 2 17 0.00 0.00 0.43 0.00 0.00 -0.26 0.30 0.05 0.00 3 17 0.00 0.36 -0.35 0.38 0.00 0.00 0.00 0.55 -0.02 4 17 0.00 -0.36 -0.35 -0.38 0.00 0.00 0.00 0.55 0.02 5 35 0.00 0.00 0.05 0.00 0.00 0.09 0.17 -0.21 0.00 6 35 0.00 0.00 0.05 0.00 0.00 -0.09 -0.17 -0.22 0.00 7 13 0.00 0.00 -0.25 0.00 0.00 -0.53 0.06 -0.15 0.00 8 13 0.00 0.00 -0.25 0.00 0.00 0.53 -0.06 -0.15 0.00 10 11 12 A A A Frequencies -- 193.9311 263.8083 278.8870 Red. masses -- 35.0471 31.0112 38.2994 Frc consts -- 0.7766 1.2716 1.7551 IR Inten -- 1.5834 0.0000 25.4831 Atom AN X Y Z X Y Z X Y Z 1 17 0.14 0.42 0.00 0.00 0.00 -0.04 -0.20 -0.32 0.00 2 17 -0.14 0.42 0.00 0.00 0.00 0.04 -0.20 0.32 0.00 3 17 0.00 -0.14 -0.27 -0.50 0.00 0.00 0.52 0.00 0.00 4 17 0.00 -0.14 0.27 0.50 0.00 0.00 0.52 0.00 0.00 5 35 0.02 -0.18 0.00 0.00 0.00 -0.01 -0.11 0.19 0.00 6 35 -0.02 -0.18 0.00 0.00 0.00 0.01 -0.11 -0.19 0.00 7 13 0.39 0.18 0.00 0.00 0.00 -0.50 -0.10 -0.18 0.00 8 13 -0.39 0.18 0.00 0.00 0.00 0.50 -0.10 0.18 0.00 13 14 15 A A A Frequencies -- 308.6688 413.1419 419.9162 Red. masses -- 36.3722 29.3581 30.2090 Frc consts -- 2.0418 2.9524 3.1384 IR Inten -- 2.2067 149.0733 411.0027 Atom AN X Y Z X Y Z X Y Z 1 17 0.15 0.20 0.00 0.00 0.00 0.04 0.09 0.12 0.00 2 17 -0.15 0.20 0.00 0.00 0.00 0.04 0.09 -0.12 0.00 3 17 0.00 -0.04 0.63 0.00 0.00 0.38 0.21 0.00 0.00 4 17 0.00 -0.04 -0.63 0.00 0.00 0.38 0.21 0.00 0.00 5 35 0.07 -0.12 0.00 0.00 0.00 0.02 0.08 -0.12 0.00 6 35 -0.07 -0.12 0.00 0.00 0.00 0.02 0.08 0.12 0.00 7 13 -0.05 0.13 0.00 0.00 0.00 -0.59 -0.60 0.22 0.00 8 13 0.05 0.13 0.00 0.00 0.00 -0.59 -0.60 -0.22 0.00 16 17 18 A A A Frequencies -- 461.1240 570.3051 582.3247 Red. masses -- 29.5965 29.4401 29.3165 Frc consts -- 3.7079 5.6416 5.8572 IR Inten -- 34.5175 32.2019 277.8553 Atom AN X Y Z X Y Z X Y Z 1 17 -0.07 -0.08 0.00 -0.17 -0.31 0.00 0.17 0.31 0.00 2 17 0.07 -0.08 0.00 -0.17 0.32 0.00 -0.16 0.31 0.00 3 17 0.00 0.02 0.19 -0.01 0.00 0.00 0.00 0.02 -0.03 4 17 0.00 0.02 -0.19 -0.01 0.00 0.00 0.00 0.02 0.03 5 35 -0.07 0.11 0.00 0.03 -0.06 0.00 -0.03 0.05 0.00 6 35 0.07 0.11 0.00 0.03 0.06 0.00 0.02 0.05 0.00 7 13 0.61 -0.25 0.00 0.15 0.59 0.00 -0.19 -0.58 0.00 8 13 -0.61 -0.25 0.00 0.15 -0.59 0.00 0.19 -0.58 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 -- 3353.992097184.377629216.00315 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 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) 0.02582 0.01206 0.00940 Rotational constants (GHZ): 0.53809 0.25120 0.19583 Zero-point vibrational energy 26313.9 (Joules/Mol) 6.28917 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.72 73.28 113.00 142.40 148.46 (Kelvin) 173.38 176.52 225.56 227.99 279.02 379.56 401.26 444.11 594.42 604.17 663.45 820.54 837.83 Zero-point correction= 0.010022 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.034141 Sum of electronic and zero-point Energies= -2352.406244 Sum of electronic and thermal Energies= -2352.393700 Sum of electronic and thermal Enthalpies= -2352.392756 Sum of electronic and thermal Free Energies= -2352.450408 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.763 121.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.762 Vibrational 12.383 30.801 44.110 Vibration 1 0.593 1.986 6.936 Vibration 2 0.595 1.977 4.781 Vibration 3 0.600 1.964 3.927 Vibration 4 0.604 1.950 3.474 Vibration 5 0.605 1.947 3.393 Vibration 6 0.609 1.932 3.092 Vibration 7 0.610 1.930 3.058 Vibration 8 0.620 1.895 2.588 Vibration 9 0.621 1.893 2.568 Vibration 10 0.635 1.848 2.190 Vibration 11 0.670 1.739 1.636 Vibration 12 0.679 1.713 1.540 Vibration 13 0.698 1.657 1.369 Vibration 14 0.777 1.442 0.916 Vibration 15 0.783 1.427 0.892 Vibration 16 0.819 1.336 0.763 Vibration 17 0.926 1.095 0.504 Vibration 18 0.939 1.070 0.481 Q Log10(Q) Ln(Q) Total Bot 0.505407D+16 15.703641 36.158970 Total V=0 0.205886D+21 20.313628 46.773857 Vib (Bot) 0.365494D+01 0.562880 1.296080 Vib (Bot) 1 0.120594D+02 1.081325 2.489842 Vib (Bot) 2 0.405858D+01 0.608374 1.400832 Vib (Bot) 3 0.262284D+01 0.418773 0.964259 Vib (Bot) 4 0.207399D+01 0.316807 0.729474 Vib (Bot) 5 0.198762D+01 0.298334 0.686940 Vib (Bot) 6 0.169560D+01 0.229325 0.528039 Vib (Bot) 7 0.166466D+01 0.221325 0.509619 Vib (Bot) 8 0.129082D+01 0.110865 0.255277 Vib (Bot) 9 0.127643D+01 0.105998 0.244070 Vib (Bot) 10 0.103053D+01 0.013060 0.030072 Vib (Bot) 11 0.734874D+00 -0.133787 -0.308056 Vib (Bot) 12 0.689794D+00 -0.161281 -0.371363 Vib (Bot) 13 0.613080D+00 -0.212483 -0.489259 Vib (Bot) 14 0.427227D+00 -0.369341 -0.850439 Vib (Bot) 15 0.418180D+00 -0.378637 -0.871843 Vib (Bot) 16 0.368512D+00 -0.433548 -0.998281 Vib (Bot) 17 0.269784D+00 -0.568984 -1.310135 Vib (Bot) 18 0.261070D+00 -0.583244 -1.342968 Vib (V=0) 0.148890D+06 5.172867 11.910966 Vib (V=0) 1 0.125697D+02 1.099326 2.531291 Vib (V=0) 2 0.458926D+01 0.661743 1.523719 Vib (V=0) 3 0.317008D+01 0.501070 1.153756 Vib (V=0) 4 0.263341D+01 0.420518 0.968279 Vib (V=0) 5 0.254955D+01 0.406463 0.935916 Vib (V=0) 6 0.226779D+01 0.355602 0.818805 Vib (V=0) 7 0.223813D+01 0.349884 0.805639 Vib (V=0) 8 0.188427D+01 0.275144 0.633542 Vib (V=0) 9 0.187087D+01 0.272043 0.626403 Vib (V=0) 10 0.164542D+01 0.216277 0.497996 Vib (V=0) 11 0.138884D+01 0.142653 0.328470 Vib (V=0) 12 0.135195D+01 0.130960 0.301546 Vib (V=0) 13 0.129112D+01 0.110966 0.255508 Vib (V=0) 14 0.115766D+01 0.063583 0.146405 Vib (V=0) 15 0.115182D+01 0.061386 0.141347 Vib (V=0) 16 0.112113D+01 0.049656 0.114336 Vib (V=0) 17 0.106814D+01 0.028628 0.065919 Vib (V=0) 18 0.106405D+01 0.026964 0.062086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.533450D+07 6.727093 15.489705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016414 0.000001356 -0.000000244 2 17 0.000000689 -0.000027813 -0.000001221 3 17 -0.000005463 0.000007508 0.000004741 4 17 -0.000003566 0.000007276 -0.000008749 5 35 -0.000018677 0.000005856 -0.000000077 6 35 0.000020243 0.000000645 -0.000001086 7 13 0.000060368 -0.000015569 0.000000709 8 13 -0.000037181 0.000020740 0.000005927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060368 RMS 0.000018059 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 --- 0.00058 0.00471 0.01112 0.01632 0.01664 Eigenvalues --- 0.01970 0.02234 0.03007 0.03881 0.05398 Eigenvalues --- 0.08364 0.11797 0.13754 0.19256 0.23340 Eigenvalues --- 0.26907 0.37788 0.39094 Angle between quadratic step and forces= 64.51 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000078 0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.94937 -0.00002 0.00000 -0.00001 -0.00001 -4.94938 Y1 4.35034 0.00000 0.00000 -0.00022 -0.00030 4.35004 Z1 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 X2 4.94933 0.00000 0.00000 0.00000 0.00000 4.94933 Y2 4.35042 -0.00003 0.00000 -0.00027 -0.00035 4.35008 Z2 0.00002 0.00000 0.00000 -0.00004 -0.00003 -0.00001 X3 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 Y3 0.85181 0.00001 0.00000 -0.00025 -0.00033 0.85148 Z3 -3.07474 0.00000 0.00000 0.00000 0.00000 -3.07473 X4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 Y4 0.85182 0.00001 0.00000 -0.00027 -0.00035 0.85147 Z4 3.07470 -0.00001 0.00000 0.00002 0.00002 3.07472 X5 -5.22092 -0.00002 0.00000 -0.00158 -0.00157 -5.22249 Y5 -2.84991 0.00001 0.00000 0.00090 0.00082 -2.84909 Z5 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 X6 5.22097 0.00002 0.00000 0.00152 0.00152 5.22250 Y6 -2.84987 0.00000 0.00000 0.00090 0.00082 -2.84905 Z6 0.00002 0.00000 0.00000 -0.00006 -0.00005 -0.00003 X7 -3.06717 0.00006 0.00000 0.00032 0.00032 -3.06685 Y7 0.86997 -0.00002 0.00000 -0.00015 -0.00022 0.86974 Z7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 X8 3.06704 -0.00004 0.00000 -0.00022 -0.00022 3.06683 Y8 0.86986 0.00002 0.00000 -0.00002 -0.00009 0.86976 Z8 -0.00011 0.00001 0.00000 0.00009 0.00009 -0.00001 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001574 0.001800 YES RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-4.985430D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-34-1\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\15-Oct-2013\ 0\\# freq b3lyp/gen geom=connectivity gfinput pseudo=read\\Al2Cl4Br2 B Frequency Analysis\\0,1\Cl,-2.619092,2.302103,0.000014\Cl,2.619074,2. 302145,0.000011\Cl,-0.000002,0.450761,-1.62708\Cl,0.000015,0.450762,1. 627061\Br,-2.762792,-1.508108,0.\Br,2.76282,-1.508088,0.000012\Al,-1.6 23078,0.460367,0.000017\Al,1.62301,0.460308,-0.000058\\Version=ES64L-G 09RevD.01\State=1-A\HF=-2352.4162668\RMSD=5.012e-09\RMSF=1.806e-05\Zer oPoint=0.0100224\Thermal=0.0225669\Dipole=-0.0003392,0.0658579,-0.0000 971\DipoleDeriv=-0.5820338,0.2334291,0.,0.3107226,-0.8586092,-0.000000 5,-0.0000001,0.0000004,-0.3116158,-0.5820567,-0.2334244,-0.0000018,-0. 3107142,-0.8586321,-0.0000048,-0.0000096,-0.0000211,-0.3116511,-1.1524 161,-0.0000071,-0.0000012,0.0000155,-0.3127903,0.008819,0.,0.0191268,- 0.7023353,-1.1524076,-0.0000078,0.0000018,0.000014,-0.3127977,-0.00881 94,0.000023,-0.0191283,-0.7023438,-0.5401295,-0.2135011,-0.0000012,-0. 3063034,-0.7189531,-0.0000026,-0.000002,-0.0000044,-0.2897031,-0.54014 6,0.2135225,-0.0000017,0.306307,-0.7189498,0.0000048,-0.0000094,0.0000 168,-0.2896993,2.2746069,0.018733,0.,0.0289173,1.8903748,0.0000037,-0. 0000064,0.0000044,1.3036721,2.2745828,-0.0187443,0.0000041,-0.0289589, 1.8903574,-0.0000003,0.0000045,0.0000054,1.3036763\Polar=117.7024804,0 .0000587,118.5614142,0.0005535,-0.0000811,78.133493\PG=C01 [X(Al2Br2Cl 4)]\NImag=0\\0.04845005,-0.06871484,0.13533773,0.00000026,-0.00000024, 0.00792144,-0.00067302,0.00050944,0.,0.04843718,-0.00050953,0.00107232 ,-0.00000001,0.06867699,0.13527539,0.,0.00000002,0.00054643,0.00000229 ,0.00000419,0.00792943,-0.00478687,0.00405620,0.00537729,-0.00478653,- 0.00405621,-0.00537722,0.07014387,0.00443729,-0.00053560,-0.00294477,- 0.00443743,-0.00053563,-0.00294479,-0.00000025,0.01673341,0.00238014,- 0.00079577,0.00102012,-0.00238015,-0.00079575,0.00102015,0.00001693,0. 00061484,0.10654525,-0.00478699,0.00405626,-0.00537730,-0.00478709,-0. 00405678,0.00537736,0.00775135,-0.00000013,-0.00000021,0.07013966,0.00 443758,-0.00053563,0.00294487,-0.00443761,-0.00053585,0.00294482,-0.00 000012,0.00387492,0.00019453,-0.00000047,0.01673478,-0.00238015,0.0007 9570,0.00102026,0.00238044,0.00079602,0.00102001,0.00000019,-0.0001945 3,-0.02068601,-0.00000223,-0.00061478,0.10654023,0.00204658,0.00150905 ,0.,-0.00059027,-0.00049969,0.,-0.00443237,-0.00385886,0.00199718,-0.0 0443229,-0.00385899,-0.00199714,0.04179006,-0.00204012,-0.00704304,-0. 00000004,-0.00052289,-0.00008653,0.,-0.00362948,-0.00040763,0.00058221 ,-0.00362939,-0.00040760,-0.00058213,0.05624914,0.10474981,0.,-0.00000 003,0.00250966,-0.00000001,0.,0.00060612,0.00485507,0.00254140,0.00091 999,-0.00485501,-0.00254144,0.00092008,0.00000049,0.00000081,0.0066469 8,-0.00059030,0.00049969,-0.00000001,0.00204650,-0.00150874,-0.0000000 4,-0.00443195,0.00385889,-0.00199687,-0.00443246,0.00385906,0.00199712 ,-0.00052501,-0.00042792,0.,0.04179741,0.00052288,-0.00008651,0.000000 01,0.00203999,-0.00704316,0.00000004,0.00362896,-0.00040744,0.00058193 ,0.00362946,-0.00040765,-0.00058218,0.00042790,0.00081611,0.,-0.056257 66,0.10475228,0.,0.,0.00060613,-0.00000003,-0.00000006,0.00250953,-0.0 0485494,0.00254152,0.00092017,0.00485505,-0.00254156,0.00092003,0.,-0. 00000001,0.00041978,0.00000168,-0.00000291,0.00664592,-0.04280232,0.06 067845,-0.00000016,0.00314279,0.00259434,0.00000002,-0.02972065,-0.000 33790,0.02449989,-0.02972627,-0.00033789,-0.02450443,-0.03660875,-0.04 843552,-0.00000048,0.00275212,-0.00243617,0.00000002,0.15598376,0.0619 0055,-0.12663922,0.00000018,0.00003385,-0.00157016,-0.00000003,-0.0000 5126,-0.00936144,-0.00019137,-0.00005122,-0.00936192,0.00019139,-0.049 93391,-0.09638594,-0.00000073,0.00003458,-0.00123508,0.00000001,-0.011 82943,0.23891863,-0.00000020,0.00000031,-0.00903214,0.00000007,0.00000 009,-0.00459167,0.01431552,0.00019322,-0.04486167,-0.01432026,-0.00019 323,-0.04486496,-0.00000052,-0.00000085,-0.00801188,0.00000006,-0.0000 0007,-0.00401063,0.00000447,0.00000052,0.07909840,0.00314287,-0.002594 25,-0.00000009,-0.04278957,-0.06064039,-0.00000240,-0.02973686,0.00033 839,-0.02451691,-0.02972592,0.00033844,0.02450620,0.00275206,0.0024361 9,-0.00000006,-0.03661631,0.04844463,-0.00000178,-0.02302068,-0.000103 16,0.00000087,0.15599442,-0.00003381,-0.00157005,0.,-0.06186234,-0.126 57638,-0.00000426,0.00005217,-0.00936059,-0.00019063,0.00005225,-0.009 36105,0.00019052,-0.00003463,-0.00123519,0.,0.04994210,-0.09638856,0.0 0000302,0.00010411,0.00563513,0.00000001,0.01178014,0.23885669,-0.0000 0004,0.00000001,-0.00459189,-0.00000261,-0.00000447,-0.00903999,-0.014 33284,0.00019311,-0.04487801,0.01432260,-0.00019320,-0.04486964,0.,0., -0.00401073,-0.00000194,0.00000316,-0.00801094,0.00000066,0.00000004,0 .03627455,0.00001418,0.00000133,0.07912665\\0.00001641,-0.00000136,0.0 0000024,-0.00000069,0.00002781,0.00000122,0.00000546,-0.00000751,-0.00 000474,0.00000357,-0.00000728,0.00000875,0.00001868,-0.00000586,0.0000 0008,-0.00002024,-0.00000065,0.00000109,-0.00006037,0.00001557,-0.0000 0071,0.00003718,-0.00002074,-0.00000593\\\@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 4 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 13:18:44 2013.