Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86751/Gau-2684.inp" -scrdir="/home/scan-user-1/run/86751/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2685. 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 28-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6383458.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 D2h Frequency ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.73533 0.00008 -0.00081 Al -1.73176 0.00005 -0.00037 Cl 2.75402 -1.82853 -0.00723 Cl 2.75273 1.82944 0.00358 Cl -2.75163 -1.82843 -0.00604 Cl -2.75143 1.82862 0.00471 Br -0.00061 -0.00565 1.78799 Br -0.00251 0.00507 -1.78513 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 13 0 1.735328 0.000081 -0.000805 2 13 0 -1.731760 0.000051 -0.000369 3 17 0 2.754020 -1.828534 -0.007230 4 17 0 2.752733 1.829443 0.003582 5 17 0 -2.751630 -1.828426 -0.006035 6 17 0 -2.751434 1.828618 0.004705 7 35 0 -0.000609 -0.005649 1.787986 8 35 0 -0.002508 0.005065 -1.785131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467088 0.000000 3 Cl 2.093229 4.844171 0.000000 4 Cl 2.093250 4.843281 3.657993 0.000000 5 Cl 4.845230 2.093680 5.505650 6.608942 0.000000 6 Cl 4.845060 2.093661 6.609457 5.504167 3.657060 7 Br 2.492646 2.489002 3.759480 3.759329 3.756214 8 Br 2.490767 2.485098 3.757854 3.757553 3.752938 6 7 8 6 Cl 0.000000 7 Br 3.756550 0.000000 8 Br 3.753059 3.573134 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 13 0 1.735328 0.000081 -0.000805 2 13 0 -1.731760 0.000051 -0.000369 3 17 0 2.754020 -1.828534 -0.007230 4 17 0 2.752733 1.829443 0.003582 5 17 0 -2.751630 -1.828426 -0.006035 6 17 0 -2.751434 1.828618 0.004705 7 35 0 -0.000609 -0.005649 1.787986 8 35 0 -0.002508 0.005065 -1.785131 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201606 0.2991007 0.2928625 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 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 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 8 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 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 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 **** 2 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 **** 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 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 **** 6 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 **** 7 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 **** 8 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 **** 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 750.0163092812 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 3981. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-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) = -2352.40630453 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= 3981. 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= 9.52D+01 3.62D+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 8.06D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 9.49D-02 9.75D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 1.09D-03 8.21D-03. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.33D-06 4.12D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 2.83D-09 1.42D-05. 6 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 3.43D-12 4.27D-07. 2 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 4.69D-15 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-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 -- -101.53763-101.53762-101.53707-101.53706 -56.15939 Alpha occ. eigenvalues -- -56.15873 -9.47140 -9.47139 -9.47084 -9.47082 Alpha occ. eigenvalues -- -7.23106 -7.23103 -7.23049 -7.23047 -7.22635 Alpha occ. eigenvalues -- -7.22632 -7.22615 -7.22613 -7.22579 -7.22576 Alpha occ. eigenvalues -- -7.22559 -7.22557 -4.24845 -4.24785 -2.80255 Alpha occ. eigenvalues -- -2.80195 -2.80172 -2.80113 -2.79955 -2.79895 Alpha occ. eigenvalues -- -0.85443 -0.84202 -0.83169 -0.83112 -0.83025 Alpha occ. eigenvalues -- -0.82359 -0.49395 -0.48451 -0.43058 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40316 -0.38051 -0.37063 Alpha occ. eigenvalues -- -0.36915 -0.35836 -0.35662 -0.35470 -0.34943 Alpha occ. eigenvalues -- -0.34690 -0.34240 -0.33788 -0.33499 Alpha virt. eigenvalues -- -0.06873 -0.06242 -0.03019 0.01470 0.01670 Alpha virt. eigenvalues -- 0.02757 0.02920 0.04713 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13534 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21436 0.32018 0.32836 0.32976 0.33799 Alpha virt. eigenvalues -- 0.34030 0.34118 0.34781 0.41246 0.43198 Alpha virt. eigenvalues -- 0.43428 0.43575 0.45083 0.45511 0.46126 Alpha virt. eigenvalues -- 0.48468 0.50126 0.50685 0.53933 0.55139 Alpha virt. eigenvalues -- 0.55990 0.57299 0.59705 0.60594 0.61070 Alpha virt. eigenvalues -- 0.61897 0.62567 0.62892 0.64004 0.67434 Alpha virt. eigenvalues -- 0.68131 0.68425 0.79571 0.84941 0.84999 Alpha virt. eigenvalues -- 0.85084 0.85223 0.85295 0.85412 0.85560 Alpha virt. eigenvalues -- 0.86536 0.89333 0.90276 0.91713 0.92675 Alpha virt. eigenvalues -- 0.94962 0.95381 0.98987 1.01984 1.20466 Alpha virt. eigenvalues -- 1.21259 1.27167 1.27697 19.05599 19.81305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303459 -0.036916 0.412329 0.412316 -0.004217 -0.004218 2 Al -0.036916 11.303486 -0.004220 -0.004221 0.412322 0.412327 3 Cl 0.412329 -0.004220 16.827356 -0.017270 0.000047 -0.000001 4 Cl 0.412316 -0.004221 -0.017270 16.827422 -0.000001 0.000048 5 Cl -0.004217 0.412322 0.000047 -0.000001 16.828811 -0.017343 6 Cl -0.004218 0.412327 -0.000001 0.000048 -0.017343 16.828758 7 Br 0.212921 0.213458 -0.017726 -0.017735 -0.017837 -0.017822 8 Br 0.212928 0.214036 -0.017760 -0.017776 -0.017932 -0.017927 7 8 1 Al 0.212921 0.212928 2 Al 0.213458 0.214036 3 Cl -0.017726 -0.017760 4 Cl -0.017735 -0.017776 5 Cl -0.017837 -0.017932 6 Cl -0.017822 -0.017927 7 Br 6.817015 -0.047331 8 Br -0.047331 6.814740 Mulliken charges: 1 1 Al 0.491399 2 Al 0.489727 3 Cl -0.182754 4 Cl -0.182781 5 Cl -0.183850 6 Cl -0.183822 7 Br -0.124943 8 Br -0.122977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.491399 2 Al 0.489727 3 Cl -0.182754 4 Cl -0.182781 5 Cl -0.183850 6 Cl -0.183822 7 Br -0.124943 8 Br -0.122977 APT charges: 1 1 Al 1.848698 2 Al 1.847527 3 Cl -0.587717 4 Cl -0.587718 5 Cl -0.588400 6 Cl -0.588378 7 Br -0.672319 8 Br -0.671693 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.848698 2 Al 1.847527 3 Cl -0.587717 4 Cl -0.587718 5 Cl -0.588400 6 Cl -0.588378 7 Br -0.672319 8 Br -0.671693 Electronic spatial extent (au): = 3338.7880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0409 Y= -0.0005 Z= -0.0101 Tot= 0.0422 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7065 YY= -114.1681 ZZ= -104.1867 XY= -0.0021 XZ= 0.0020 YZ= -0.0294 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3528 YY= -2.8143 ZZ= 7.1670 XY= -0.0021 XZ= 0.0020 YZ= -0.0294 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1781 YYY= -0.0240 ZZZ= 0.0113 XYY= 0.0807 XXY= -0.0037 XXZ= 0.0491 XZZ= 0.0031 YZZ= -0.0065 YYZ= 0.0271 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.6378 YYYY= -1154.9344 ZZZZ= -708.5571 XXXY= -0.0137 XXXZ= 0.1786 YYYX= -0.0143 YYYZ= -0.5818 ZZZX= 0.0990 ZZZY= -0.7041 XXYY= -710.2371 XXZZ= -580.3760 YYZZ= -317.4591 XXYZ= -0.3786 YYXZ= 0.0491 ZZXY= -0.0013 N-N= 7.500163092812D+02 E-N=-7.084707491463D+03 KE= 2.329846161222D+03 Exact polarizability: 125.377 -0.004 105.377 0.001 0.042 90.438 Approx polarizability: 155.112 -0.009 148.811 0.009 0.042 133.312 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. 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 --- -5.4164 -4.8044 -3.0715 -0.0028 0.0012 0.0018 Low frequencies --- 14.9038 63.2645 86.0665 Diagonal vibrational polarizability: 102.8451901 75.3401082 47.7532559 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 -- 14.8592 63.2645 86.0660 Red. masses -- 41.0123 34.9694 47.7766 Frc consts -- 0.0053 0.0825 0.2085 IR Inten -- 0.3440 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.37 0.27 0.00 0.00 0.00 0.50 0.01 0.00 0.42 4 17 -0.37 0.27 0.00 0.00 0.00 -0.50 0.01 0.00 -0.42 5 17 -0.37 0.27 0.00 0.00 0.00 -0.50 -0.01 0.00 0.43 6 17 0.37 0.27 0.00 0.00 0.00 0.50 -0.01 0.00 -0.42 7 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 8 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 4 5 6 A A A Frequencies -- 86.8600 107.5653 111.0636 Red. masses -- 36.1715 44.4411 32.7370 Frc consts -- 0.1608 0.3030 0.2379 IR Inten -- 0.0001 4.5692 0.0001 Atom AN X Y Z X Y Z X Y Z 1 13 0.20 0.00 0.00 0.00 0.00 -0.14 0.00 -0.37 0.00 2 13 -0.20 0.00 0.00 0.00 0.00 -0.14 0.00 0.37 0.00 3 17 0.45 0.13 -0.01 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 17 -0.45 0.13 -0.01 0.00 0.00 0.43 0.39 0.17 0.00 6 17 -0.45 -0.13 0.00 0.00 0.00 0.43 -0.39 0.17 0.00 7 35 0.00 0.00 -0.14 0.00 0.00 -0.33 0.00 0.00 0.00 8 35 0.00 0.00 0.15 0.00 0.00 -0.33 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 125.6594 134.8747 138.3571 Red. masses -- 40.8843 47.1373 39.3295 Frc consts -- 0.3804 0.5052 0.4436 IR Inten -- 8.1325 0.0014 7.0421 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 0.00 0.00 0.00 0.00 0.29 0.00 0.34 0.00 2 13 0.14 0.00 0.00 0.00 0.00 -0.30 0.00 0.34 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 17 -0.35 0.28 0.00 0.00 0.00 0.36 0.36 0.17 0.00 6 17 -0.35 -0.28 0.00 0.00 0.00 0.36 -0.36 0.17 0.00 7 35 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 -0.27 0.00 8 35 0.26 0.00 0.00 0.39 0.00 0.00 0.00 -0.27 0.00 10 11 12 A A A Frequencies -- 162.6552 196.8199 240.9000 Red. masses -- 53.6534 30.8895 36.9682 Frc consts -- 0.8363 0.7050 1.2640 IR Inten -- 0.0024 0.0826 98.2604 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 0.00 0.00 -0.01 0.00 0.69 0.53 0.00 0.02 2 13 0.29 0.00 0.00 -0.01 0.00 -0.67 0.41 0.00 -0.01 3 17 0.14 0.27 0.00 0.00 0.00 -0.03 0.11 -0.35 0.00 4 17 0.15 -0.27 0.00 0.00 0.00 -0.03 0.11 0.35 0.00 5 17 -0.15 0.27 0.00 0.00 -0.01 0.02 0.09 0.26 0.00 6 17 -0.15 -0.27 0.00 0.00 0.01 0.02 0.09 -0.26 0.00 7 35 0.00 0.00 0.48 0.20 0.00 0.00 -0.25 0.00 0.03 8 35 0.00 0.00 -0.48 -0.19 0.00 0.00 -0.26 0.00 -0.03 13 14 15 A A A Frequencies -- 246.8162 341.3028 467.2289 Red. masses -- 36.5452 30.2306 30.5919 Frc consts -- 1.3117 2.0748 3.9347 IR Inten -- 1.4755 160.6093 346.5611 Atom AN X Y Z X Y Z X Y Z 1 13 0.38 0.00 -0.01 0.00 0.00 0.67 0.53 0.00 0.00 2 13 -0.50 0.00 0.00 0.00 0.00 0.69 0.52 0.00 0.00 3 17 0.09 -0.29 0.00 0.00 0.00 -0.07 -0.17 0.29 0.00 4 17 0.09 0.29 0.00 0.00 0.00 -0.07 -0.17 -0.29 0.00 5 17 -0.12 -0.37 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 6 17 -0.12 0.37 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 7 35 0.03 0.00 0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 8 35 0.03 0.00 -0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 16 17 18 A A A Frequencies -- 493.9134 608.0741 616.3303 Red. masses -- 30.0653 29.1543 29.0951 Frc consts -- 4.3213 6.3514 6.5117 IR Inten -- 0.0395 0.8911 330.9007 Atom AN X Y Z X Y Z X Y Z 1 13 0.55 0.00 0.00 0.00 -0.57 0.00 0.00 0.64 0.00 2 13 -0.56 0.00 0.00 0.00 0.63 0.00 0.00 0.57 0.00 3 17 -0.16 0.26 0.00 -0.12 0.22 0.00 0.13 -0.24 0.00 4 17 -0.16 -0.26 0.00 0.12 0.22 0.00 -0.13 -0.24 0.00 5 17 0.16 0.26 0.00 -0.13 -0.24 0.00 -0.11 -0.21 0.00 6 17 0.16 -0.26 0.00 0.13 -0.24 0.00 0.11 -0.21 0.00 7 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 8 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 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 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3469.584776033.892186162.41855 X 1.00000 -0.00003 0.00000 Y 0.00000 -0.00368 0.99999 Z 0.00003 0.99999 0.00368 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02496 0.01435 0.01406 Rotational constants (GHZ): 0.52016 0.29910 0.29286 Zero-point vibrational energy 25376.4 (Joules/Mol) 6.06512 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.38 91.02 123.83 124.97 154.76 (Kelvin) 159.80 180.80 194.05 199.06 234.02 283.18 346.60 355.11 491.06 672.24 710.63 874.88 886.76 Zero-point correction= 0.009665 (Hartree/Particle) Thermal correction to Energy= 0.022526 Thermal correction to Enthalpy= 0.023470 Thermal correction to Gibbs Free Energy= -0.034844 Sum of electronic and zero-point Energies= -2352.396639 Sum of electronic and thermal Energies= -2352.383779 Sum of electronic and thermal Enthalpies= -2352.382835 Sum of electronic and thermal Free Energies= -2352.441149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.951 122.733 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.222 Vibrational 12.358 30.990 46.044 Vibration 1 0.593 1.986 7.224 Vibration 2 0.597 1.972 4.353 Vibration 3 0.601 1.959 3.748 Vibration 4 0.601 1.958 3.730 Vibration 5 0.606 1.943 3.312 Vibration 6 0.607 1.940 3.250 Vibration 7 0.611 1.927 3.011 Vibration 8 0.613 1.919 2.875 Vibration 9 0.614 1.915 2.826 Vibration 10 0.623 1.888 2.519 Vibration 11 0.636 1.844 2.163 Vibration 12 0.658 1.778 1.796 Vibration 13 0.661 1.768 1.753 Vibration 14 0.721 1.593 1.206 Vibration 15 0.825 1.323 0.745 Vibration 16 0.850 1.264 0.674 Vibration 17 0.967 1.015 0.436 Vibration 18 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.106488D+17 16.027299 36.904221 Total V=0 0.297205D+21 20.473055 47.140952 Vib (Bot) 0.101035D+02 1.004472 2.312882 Vib (Bot) 1 0.139429D+02 1.144352 2.634968 Vib (Bot) 2 0.326285D+01 0.513596 1.182600 Vib (Bot) 3 0.239053D+01 0.378493 0.871513 Vib (Bot) 4 0.236836D+01 0.374448 0.862197 Vib (Bot) 5 0.190504D+01 0.279905 0.644505 Vib (Bot) 6 0.184368D+01 0.265684 0.611761 Vib (Bot) 7 0.162410D+01 0.210613 0.484955 Vib (Bot) 8 0.150964D+01 0.178873 0.411869 Vib (Bot) 9 0.147029D+01 0.167404 0.385461 Vib (Bot) 10 0.124189D+01 0.094082 0.216632 Vib (Bot) 11 0.101431D+01 0.006170 0.014207 Vib (Bot) 12 0.813617D+00 -0.089580 -0.206265 Vib (Bot) 13 0.791944D+00 -0.101306 -0.233265 Vib (Bot) 14 0.543599D+00 -0.264721 -0.609543 Vib (Bot) 15 0.361851D+00 -0.441470 -1.016521 Vib (Bot) 16 0.334550D+00 -0.475539 -1.094968 Vib (Bot) 17 0.243520D+00 -0.613465 -1.412554 Vib (Bot) 18 0.238195D+00 -0.623068 -1.434666 Vib (V=0) 0.281986D+06 5.450228 12.549614 Vib (V=0) 1 0.144518D+02 1.159923 2.670821 Vib (V=0) 2 0.380093D+01 0.579890 1.335247 Vib (V=0) 3 0.294226D+01 0.468680 1.079176 Vib (V=0) 4 0.292056D+01 0.465467 1.071776 Vib (V=0) 5 0.246957D+01 0.392621 0.904042 Vib (V=0) 6 0.241027D+01 0.382066 0.879740 Vib (V=0) 7 0.219932D+01 0.342289 0.788150 Vib (V=0) 8 0.209028D+01 0.320205 0.737300 Vib (V=0) 9 0.205298D+01 0.312385 0.719294 Vib (V=0) 10 0.183876D+01 0.264525 0.609092 Vib (V=0) 11 0.163085D+01 0.212414 0.489101 Vib (V=0) 12 0.145497D+01 0.162855 0.374987 Vib (V=0) 13 0.143658D+01 0.157329 0.362263 Vib (V=0) 14 0.123858D+01 0.092924 0.213965 Vib (V=0) 15 0.111720D+01 0.048131 0.110826 Vib (V=0) 16 0.110160D+01 0.042024 0.096765 Vib (V=0) 17 0.105615D+01 0.023725 0.054630 Vib (V=0) 18 0.105384D+01 0.022774 0.052439 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.406593D+07 6.609160 15.218152 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000374414 0.000008274 0.000204587 2 13 -0.000375023 -0.000011678 0.000269971 3 17 -0.000009428 -0.000000720 -0.000002050 4 17 -0.000005865 -0.000003121 0.000000810 5 17 0.000002498 0.000006155 0.000017549 6 17 0.000006476 -0.000002769 0.000021048 7 35 0.000315644 0.000003897 -0.000260074 8 35 0.000440112 -0.000000036 -0.000251841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440112 RMS 0.000184973 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 0.00530 0.01025 0.01523 0.01529 Eigenvalues --- 0.02030 0.02451 0.02861 0.03288 0.04715 Eigenvalues --- 0.06379 0.09875 0.11511 0.15673 0.25831 Eigenvalues --- 0.28453 0.41367 0.42350 Angle between quadratic step and forces= 35.60 degrees. Linear search not attempted -- first point. TrRot= -0.000314 -0.000072 0.000342 -0.000001 0.000014 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.27929 -0.00037 0.00000 -0.00228 -0.00260 3.27670 Y1 0.00015 0.00001 0.00000 0.00034 0.00027 0.00042 Z1 -0.00152 0.00020 0.00000 -0.00031 -0.00001 -0.00153 X2 -3.27255 -0.00038 0.00000 -0.00187 -0.00218 -3.27474 Y2 0.00010 -0.00001 0.00000 -0.00014 -0.00021 -0.00011 Z2 -0.00070 0.00027 0.00000 0.00028 0.00067 -0.00003 X3 5.20434 -0.00001 0.00000 -0.00179 -0.00210 5.20224 Y3 -3.45543 0.00000 0.00000 0.00015 0.00008 -3.45535 Z3 -0.01366 0.00000 0.00000 0.00109 0.00136 -0.01230 X4 5.20191 -0.00001 0.00000 0.00007 -0.00024 5.20167 Y4 3.45715 0.00000 0.00000 -0.00056 -0.00064 3.45651 Z4 0.00677 0.00000 0.00000 0.00112 0.00139 0.00816 X5 -5.19983 0.00000 0.00000 0.00042 0.00010 -5.19972 Y5 -3.45522 0.00001 0.00000 -0.00090 -0.00097 -3.45620 Z5 -0.01140 0.00002 0.00000 0.00126 0.00168 -0.00973 X6 -5.19946 0.00001 0.00000 -0.00051 -0.00082 -5.20027 Y6 3.45559 0.00000 0.00000 0.00014 0.00007 3.45566 Z6 0.00889 0.00002 0.00000 0.00143 0.00185 0.01074 X7 -0.00115 0.00032 0.00000 0.00326 0.00299 0.00184 Y7 -0.01068 0.00000 0.00000 0.00093 0.00086 -0.00982 Z7 3.37880 -0.00026 0.00000 -0.00379 -0.00345 3.37536 X8 -0.00474 0.00044 0.00000 0.00521 0.00485 0.00011 Y8 0.00957 0.00000 0.00000 0.00062 0.00054 0.01012 Z8 -3.37341 -0.00025 0.00000 -0.00383 -0.00349 -3.37690 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000185 0.000300 YES Maximum Displacement 0.004848 0.001800 NO RMS Displacement 0.001894 0.001200 NO Predicted change in Energy=-3.454171D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-34-1\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\28-Jan-2014 \0\\# freq b3lyp/gen geom=connectivity gfinput pseudo=read\\Al2Cl4Br2 D2h Frequency\\0,1\Al,1.735328,0.000081,-0.000805\Al,-1.73176,0.000051 ,-0.000369\Cl,2.75402,-1.828534,-0.00723\Cl,2.752733,1.829443,0.003582 \Cl,-2.75163,-1.828426,-0.006035\Cl,-2.751434,1.828618,0.004705\Br,-0. 000609,-0.005649,1.787986\Br,-0.002508,0.005065,-1.785131\\Version=ES6 4L-G09RevD.01\State=1-A\HF=-2352.4063045\RMSD=4.517e-09\RMSF=1.850e-04 \ZeroPoint=0.0096654\Thermal=0.0225258\Dipole=0.0161095,-0.0001836,-0. 0039871\DipoleDeriv=2.264971,-0.0000662,-0.0005742,0.0000355,1.8896194 ,0.0014663,-0.0011301,0.0014687,1.3915026,2.26246,-0.0000413,0.0001887 ,-0.000094,1.8892064,0.0014505,0.0004927,0.00145,1.3909135,-0.6311436, 0.2487574,0.0010468,0.3668391,-0.8051469,-0.0018114,0.0015206,-0.00174 63,-0.32686,-0.6307602,-0.2485367,-0.0004348,-0.3667485,-0.8055166,-0. 0010285,-0.0006599,-0.0010868,-0.326876,-0.6318049,-0.2490223,-0.00083 12,-0.3670262,-0.8060828,-0.0015563,-0.0013004,-0.0016021,-0.3273111,- 0.6317097,0.2490102,0.0006452,0.3669785,-0.8061273,-0.001271,0.0008679 ,-0.0012125,-0.3272964,-1.0007223,-0.0000527,0.0002469,0.0000118,-0.27 83079,0.0014709,-0.0009074,0.0014471,-0.7379277,-1.0012904,-0.0000483, -0.0002873,0.0000037,-0.2776443,0.0012796,0.0011167,0.001282,-0.736144 8\Polar=125.3773367,-0.0043952,105.3766519,0.0011462,0.0423416,90.4377 2\PG=C01 [X(Al2Br2Cl4)]\NImag=0\\0.14449882,-0.00005896,0.26297419,0.0 0019562,0.00058682,0.06530021,-0.01548549,-0.00000232,0.00000052,0.145 54127,0.00000157,0.00521272,-0.00008067,-0.00000293,0.26213063,0.00002 875,-0.00008076,0.03220032,-0.00053657,0.00057595,0.06666436,-0.044539 37,0.06415957,0.00022505,0.00274405,-0.00000083,-0.00000773,0.04932633 ,0.06144713,-0.12501911,-0.00040072,-0.00221658,-0.00136075,0.00001289 ,-0.06945504,0.13389244,0.00022250,-0.00041166,-0.00895144,-0.00000780 ,0.00001134,-0.00464031,-0.00024553,0.00043992,0.00791364,-0.04444645, -0.06409453,-0.00016398,0.00274316,0.00000076,-0.00000846,0.00239893,0 .00213846,0.00000693,0.04922894,-0.06138154,-0.12509623,-0.00029013,0. 00221909,-0.00136294,0.00000614,-0.00213111,-0.00769503,-0.00002839,0. 06938900,0.13397867,-0.00015036,-0.00027812,-0.00894991,0.00000534,0.0 0000824,-0.00464041,-0.00000572,-0.00003357,0.00277307,0.00017623,0.00 031005,0.00791476,0.00274509,0.00000123,0.00000420,-0.04456619,-0.0640 3371,-0.00019023,-0.00068381,0.00056041,0.00000197,-0.00064732,-0.0005 6387,-0.00000245,0.04938554,0.00222246,-0.00136238,0.00001272,-0.06135 221,-0.12467920,-0.00034486,-0.00056169,0.00098838,0.00000134,-0.00056 389,-0.00014636,-0.00000309,0.06939689,0.13360713,0.00000307,0.0000121 9,-0.00463934,-0.00019118,-0.00036294,-0.00898108,-0.00000138,0.000001 03,0.00062692,-0.00000001,-0.00000219,0.00075914,0.00020024,0.00037742 ,0.00796337,0.00274477,-0.00000024,0.00000507,-0.04455555,0.06403118,0 .00019550,-0.00064756,0.00056322,0.00000077,-0.00068355,-0.00056065,-0 .00000149,0.00240486,-0.00212985,-0.00000702,0.04936820,-0.00222331,-0 .00136424,0.00000613,0.06135005,-0.12470310,-0.00033913,0.00056428,-0. 00014611,-0.00000223,0.00056125,0.00098940,0.00000090,0.00212879,-0.00 772503,-0.00003000,-0.06939159,0.13363264,-0.00001000,0.00000739,-0.00 463831,0.00017880,-0.00032009,-0.00898001,0.00000324,-0.00000317,0.000 75890,0.00000205,0.00000117,0.00062680,0.00000553,-0.00003174,0.002771 55,-0.00021907,0.00036570,0.00796093,-0.02263254,-0.00003157,0.0092421 1,-0.02297725,0.00003289,-0.00970033,-0.00428777,0.00346287,0.00510515 ,-0.00428353,-0.00349632,0.00508457,-0.00430731,-0.00348375,-0.0051272 3,-0.00430164,0.00351218,-0.00510317,0.05628976,-0.00006151,-0.0076991 0,0.00008939,0.00006191,-0.00765199,0.00008859,0.00369987,-0.00031838, -0.00260281,-0.00371437,-0.00034134,0.00259819,-0.00372544,-0.00032725 ,-0.00262046,0.00373578,-0.00034698,0.00261274,0.00000398,0.01371147,0 .01853706,0.00008770,-0.03506445,-0.01898252,0.00008784,-0.03556696,0. 00225260,-0.00068357,0.00074204,0.00223229,0.00067934,0.00076030,-0.00 226922,-0.00069474,0.00073716,-0.00224492,0.00068794,0.00075729,0.0005 0027,-0.00022321,0.08406836,-0.02288484,0.00002681,-0.00950858,-0.0234 4401,-0.00002894,0.01021909,-0.00431081,0.00349953,-0.00508398,-0.0043 1017,-0.00347460,-0.00510612,-0.00433086,-0.00352796,0.00512351,-0.004 32953,0.00349834,0.00514263,0.00650029,-0.00000023,-0.00002555,0.05710 992,0.00005415,-0.00764585,0.00007646,-0.00005702,-0.00758537,0.000081 17,0.00372494,-0.00034143,0.00259249,-0.00371669,-0.00032618,-0.002602 60,-0.00376430,-0.00035528,0.00262494,0.00375215,-0.00033657,-0.002632 01,-0.00000029,0.00297357,0.00005872,0.00000706,0.01361713,-0.01882663 ,0.00007644,-0.03525708,0.01953342,0.00008033,-0.03605591,-0.00222052, 0.00066717,0.00077719,-0.00224505,-0.00067599,0.00075625,0.00224998,0. 00068294,0.00076228,0.00227116,-0.00068929,0.00074286,-0.00000136,0.00 005757,-0.01643373,-0.00076100,-0.00019917,0.08470815\\0.00037441,-0.0 0000827,-0.00020459,0.00037502,0.00001168,-0.00026997,0.00000943,0.000 00072,0.00000205,0.00000587,0.00000312,-0.00000081,-0.00000250,-0.0000 0615,-0.00001755,-0.00000648,0.00000277,-0.00002105,-0.00031564,-0.000 00390,0.00026007,-0.00044011,0.00000004,0.00025184\\\@ ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 4 minutes 4.8 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 12:32:34 2014.