Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86419/Gau-21090.inp" -scrdir="/home/scan-user-1/run/86419/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21091. 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 26-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6343580.cx1b/rwf ------------------------------------------------------------- # freq b3lyp/gen nosymm geom=connectivity pseudo=read gfinput ------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------- Isomer 1 6-31(G(d,p) FREQ ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -3.6309 0.76982 0.0591 Al -1.39118 -1.31997 1.13205 Cl -3.2167 -0.2784 2.06182 Cl -1.79727 -0.26101 -0.86667 Cl -5.38384 0.00632 -0.79416 Cl -1.76365 -3.37127 0.93875 Br 0.53121 -0.54415 2.0684 Br -3.27638 3.00909 0.24367 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 -3.630899 0.769819 0.059103 2 13 0 -1.391179 -1.319973 1.132053 3 17 0 -3.216704 -0.278397 2.061818 4 17 0 -1.797273 -0.261008 -0.866673 5 17 0 -5.383845 0.006319 -0.794161 6 17 0 -1.763653 -3.371270 0.938747 7 35 0 0.531207 -0.544149 2.068402 8 35 0 -3.276383 3.009092 0.243667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245735 0.000000 3 Cl 2.298082 2.298235 0.000000 4 Cl 2.298228 2.298092 3.254404 0.000000 5 Cl 2.093755 4.627173 3.596412 3.597252 0.000000 6 Cl 4.626986 2.093782 3.597014 3.596443 5.245652 7 Br 4.804885 2.274691 3.757327 3.757213 6.594325 8 Br 2.274662 4.804584 3.757235 3.756884 3.812496 6 7 8 6 Cl 0.000000 7 Br 3.812495 0.000000 8 Br 6.593975 5.518417 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5378461 0.2514241 0.1959334 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 **** 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8477032242 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 off. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31229931. 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) = -2352.41626277 A.U. after 12 cycles NFock= 12 Conv=0.70D-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= 9.70D+01 3.15D+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= 7.69D+00 7.32D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.25D-01 7.01D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.12D-03 1.07D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 7.34D-06 6.39D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.92D-08 4.19D-05. 7 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 2.08D-11 8.52D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 3.93D-14 3.10D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 153 with 27 vectors. Isotropic polarizability for W= 0.000000 104.79 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. ********************************************************************** Alpha occ. eigenvalues -- -101.59184-101.59182-101.53729-101.53728 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52756 -9.52750 -9.47104 -9.47102 Alpha occ. eigenvalues -- -7.28553 -7.28552 -7.28465 -7.28464 -7.28122 Alpha occ. eigenvalues -- -7.28119 -7.23066 -7.23066 -7.22600 -7.22599 Alpha occ. eigenvalues -- -7.22578 -7.22578 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83724 -0.83568 -0.78012 Alpha occ. eigenvalues -- -0.77939 -0.51123 -0.50845 -0.46392 -0.43578 Alpha occ. eigenvalues -- -0.42585 -0.41236 -0.41202 -0.40142 -0.38668 Alpha occ. eigenvalues -- -0.37256 -0.35488 -0.35260 -0.35067 -0.34943 Alpha occ. eigenvalues -- -0.32290 -0.32274 -0.31969 -0.31902 Alpha virt. eigenvalues -- -0.06381 -0.04770 -0.03207 0.01410 0.01946 Alpha virt. eigenvalues -- 0.02805 0.03028 0.05135 0.08360 0.11549 Alpha virt. eigenvalues -- 0.13389 0.14619 0.14928 0.17124 0.18204 Alpha virt. eigenvalues -- 0.19685 0.27898 0.32836 0.33003 0.33487 Alpha virt. eigenvalues -- 0.33672 0.34868 0.37527 0.37710 0.37832 Alpha virt. eigenvalues -- 0.40936 0.43204 0.43770 0.47857 0.47934 Alpha virt. eigenvalues -- 0.50566 0.51295 0.52093 0.53701 0.54156 Alpha virt. eigenvalues -- 0.54392 0.55275 0.55288 0.58695 0.61778 Alpha virt. eigenvalues -- 0.61980 0.63123 0.64137 0.65059 0.65090 Alpha virt. eigenvalues -- 0.66692 0.69201 0.73987 0.79893 0.80707 Alpha virt. eigenvalues -- 0.81571 0.84440 0.84527 0.85539 0.85672 Alpha virt. eigenvalues -- 0.85760 0.86039 0.89706 0.95225 0.95322 Alpha virt. eigenvalues -- 0.97364 0.97532 1.05761 1.06505 1.09199 Alpha virt. eigenvalues -- 1.14463 1.25503 1.25842 19.16029 19.51576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289893 -0.043655 0.199093 0.199032 0.420036 -0.004508 2 Al -0.043655 11.289853 0.199024 0.199088 -0.004520 0.420066 3 Cl 0.199093 0.199024 16.884152 -0.050076 -0.018410 -0.018387 4 Cl 0.199032 0.199088 -0.050076 16.884162 -0.018371 -0.018413 5 Cl 0.420036 -0.004520 -0.018410 -0.018371 16.823489 0.000022 6 Cl -0.004508 0.420066 -0.018387 -0.018413 0.000022 16.823443 7 Br -0.002303 0.449284 -0.018082 -0.018085 -0.000003 -0.017288 8 Br 0.449340 -0.002289 -0.018090 -0.018108 -0.017288 -0.000003 7 8 1 Al -0.002303 0.449340 2 Al 0.449284 -0.002289 3 Cl -0.018082 -0.018090 4 Cl -0.018085 -0.018108 5 Cl -0.000003 -0.017288 6 Cl -0.017288 -0.000003 7 Br 6.755448 0.000004 8 Br 0.000004 6.755338 Mulliken charges: 1 1 Al 0.493072 2 Al 0.493149 3 Cl -0.159224 4 Cl -0.159229 5 Cl -0.184955 6 Cl -0.184932 7 Br -0.148976 8 Br -0.148905 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493072 2 Al 0.493149 3 Cl -0.159224 4 Cl -0.159229 5 Cl -0.184955 6 Cl -0.184932 7 Br -0.148976 8 Br -0.148905 APT charges: 1 1 Al 1.822776 2 Al 1.822743 3 Cl -0.722278 4 Cl -0.722165 5 Cl -0.584139 6 Cl -0.584127 7 Br -0.516405 8 Br -0.516405 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822776 2 Al 1.822743 3 Cl -0.722278 4 Cl -0.722165 5 Cl -0.584139 6 Cl -0.584127 7 Br -0.516405 8 Br -0.516405 Electronic spatial extent (au): = 5602.7903 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1024 Y= -0.1349 Z= -0.0501 Tot= 0.1767 Quadrupole moment (field-independent basis, Debye-Ang): XX= -112.9646 YY= -115.5032 ZZ= -105.4429 XY= 1.3725 XZ= -5.0507 YZ= 0.3450 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6610 YY= -4.1996 ZZ= 5.8607 XY= 1.3725 XZ= -5.0507 YZ= 0.3450 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 826.4602 YYY= 60.6616 ZZZ= -201.0062 XYY= 281.8000 XXY= 14.3080 XXZ= -46.5457 XZZ= 249.9132 YZZ= 18.2843 YYZ= -72.7995 XYZ= 1.3505 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6050.0245 YYYY= -2116.6493 ZZZZ= -1113.1618 XXXY= 249.8525 XXXZ= 51.0669 YYYX= 244.2247 YYYZ= 223.4384 ZZZX= 129.6520 ZZZY= 198.0305 XXYY= -1367.8804 XXZZ= -1121.2676 YYZZ= -531.8959 XXYZ= 75.9482 YYXZ= 56.1599 ZZXY= 79.5628 N-N= 8.258477032242D+02 E-N=-7.235121161996D+03 KE= 2.329923127588D+03 Exact polarizability: 110.459 0.307 118.172 15.664 0.380 85.728 Approx polarizability: 146.612 12.439 159.853 17.315 6.315 119.432 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 --- -4.6150 -3.0771 -1.1614 -0.0035 -0.0031 -0.0029 Low frequencies --- 17.6475 50.9652 78.5820 Diagonal vibrational polarizability: 78.4453852 81.9220474 49.8587548 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 -- 17.6471 50.9649 78.5820 Red. masses -- 51.7420 43.3444 42.3386 Frc consts -- 0.0095 0.0663 0.1540 IR Inten -- 0.4227 0.0000 0.0209 Atom AN X Y Z X Y Z X Y Z 1 13 0.05 0.07 0.02 -0.05 0.00 0.11 -0.07 0.10 -0.04 2 13 0.05 0.07 0.03 0.05 0.00 -0.11 0.10 -0.06 0.05 3 17 0.23 0.30 0.11 0.08 -0.08 0.04 -0.05 -0.11 -0.11 4 17 0.22 0.30 0.11 -0.08 0.08 -0.04 -0.12 -0.11 0.03 5 17 0.19 -0.33 0.09 -0.27 0.00 0.55 -0.23 0.55 -0.11 6 17 -0.32 0.15 -0.15 0.27 0.00 -0.55 0.53 -0.16 0.25 7 35 0.20 -0.38 0.09 -0.14 0.00 0.28 0.17 -0.23 0.08 8 35 -0.37 0.15 -0.18 0.14 0.00 -0.28 -0.23 0.14 -0.11 4 5 6 A A A Frequencies -- 98.7079 102.9672 120.6590 Red. masses -- 41.9814 37.9214 38.6577 Frc consts -- 0.2410 0.2369 0.3316 IR Inten -- 0.1933 2.6349 12.8697 Atom AN X Y Z X Y Z X Y Z 1 13 -0.32 -0.18 -0.15 -0.11 0.00 0.22 -0.19 0.17 -0.09 2 13 0.11 0.38 0.05 -0.10 0.00 0.22 -0.19 0.18 -0.09 3 17 -0.12 0.11 -0.06 -0.45 -0.42 0.12 -0.20 0.19 -0.10 4 17 -0.12 0.11 -0.06 0.18 0.42 0.44 -0.20 0.19 -0.10 5 17 -0.41 0.05 -0.20 0.01 0.00 -0.02 0.04 -0.53 0.02 6 17 -0.12 0.44 -0.05 0.01 0.00 -0.02 0.48 0.05 0.23 7 35 0.29 -0.08 0.14 0.09 0.00 -0.19 -0.09 -0.21 -0.05 8 35 0.12 -0.30 0.06 0.09 0.00 -0.19 0.17 0.14 0.08 7 8 9 A A A Frequencies -- 122.5682 156.6772 158.2069 Red. masses -- 34.1950 31.3518 41.2020 Frc consts -- 0.3027 0.4534 0.6076 IR Inten -- 6.0928 0.0006 5.2179 Atom AN X Y Z X Y Z X Y Z 1 13 -0.11 0.00 0.22 -0.23 0.00 0.47 -0.05 -0.15 -0.02 2 13 -0.11 0.00 0.23 0.23 0.00 -0.47 -0.12 -0.08 -0.07 3 17 0.05 0.27 0.42 0.26 -0.25 0.13 0.31 0.42 0.18 4 17 -0.36 -0.27 0.22 -0.27 0.24 -0.13 0.33 0.42 0.14 5 17 0.19 0.00 -0.39 0.12 0.00 -0.24 -0.18 0.23 -0.09 6 17 0.19 0.00 -0.39 -0.12 0.00 0.24 0.23 -0.16 0.11 7 35 0.02 0.00 -0.05 -0.04 0.00 0.09 -0.24 -0.05 -0.12 8 35 0.02 0.00 -0.05 0.04 0.00 -0.08 0.00 -0.28 0.00 10 11 12 A A A Frequencies -- 193.8471 263.5964 278.4792 Red. masses -- 35.0788 30.9743 38.2769 Frc consts -- 0.7766 1.2680 1.7489 IR Inten -- 1.5601 0.0000 26.0554 Atom AN X Y Z X Y Z X Y Z 1 13 0.37 -0.12 0.18 -0.22 0.00 0.45 -0.18 -0.07 -0.09 2 13 -0.17 0.38 -0.08 0.22 0.00 -0.45 0.03 0.21 0.02 3 17 -0.20 -0.11 0.20 -0.34 0.32 -0.16 0.36 -0.33 0.17 4 17 0.03 -0.11 -0.28 0.34 -0.32 0.16 0.36 -0.33 0.17 5 17 0.34 0.23 0.16 -0.02 0.00 0.03 -0.32 -0.12 -0.16 6 17 0.14 0.41 0.07 0.02 0.00 -0.03 0.05 0.37 0.02 7 35 -0.12 -0.12 -0.06 0.01 0.00 -0.01 -0.18 -0.07 -0.09 8 35 -0.09 -0.16 -0.04 -0.01 0.00 0.01 0.04 0.21 0.02 13 14 15 A A A Frequencies -- 308.6570 413.3534 419.4616 Red. masses -- 36.3742 29.3582 30.2209 Frc consts -- 2.0417 2.9554 3.1329 IR Inten -- 2.2135 149.0601 409.8536 Atom AN X Y Z X Y Z X Y Z 1 13 -0.04 -0.13 -0.02 -0.26 0.00 0.53 0.28 -0.56 0.14 2 13 -0.11 -0.07 -0.05 -0.26 0.00 0.53 0.55 -0.22 0.27 3 17 -0.25 0.02 0.58 0.17 0.00 -0.34 -0.14 0.13 -0.07 4 17 0.30 0.03 -0.56 0.17 0.00 -0.34 -0.14 0.13 -0.07 5 17 -0.22 -0.06 -0.11 0.02 0.00 -0.04 -0.13 -0.04 -0.06 6 17 -0.02 -0.25 -0.01 0.02 0.00 -0.04 0.01 0.15 0.01 7 35 0.12 0.04 0.06 0.01 0.00 -0.01 -0.12 -0.05 -0.06 8 35 0.02 0.14 0.01 0.01 0.00 -0.01 0.02 0.14 0.01 16 17 18 A A A Frequencies -- 460.9518 570.4038 582.4497 Red. masses -- 29.6005 29.4418 29.3184 Frc consts -- 3.7056 5.6439 5.8601 IR Inten -- 34.8623 32.6446 277.4320 Atom AN X Y Z X Y Z X Y Z 1 13 -0.27 0.59 -0.13 -0.44 -0.35 -0.21 0.47 0.32 0.23 2 13 0.57 -0.20 0.27 0.24 0.55 0.12 0.20 0.56 0.10 3 17 -0.09 -0.02 0.16 0.01 -0.01 0.00 0.00 -0.02 -0.03 4 17 0.07 -0.01 -0.17 0.01 -0.01 0.00 -0.02 -0.02 0.02 5 17 0.10 0.01 0.05 0.29 0.13 0.14 -0.30 -0.13 -0.14 6 17 0.00 0.11 0.00 -0.07 -0.35 -0.03 -0.07 -0.34 -0.03 7 35 -0.11 -0.04 -0.06 -0.05 -0.02 -0.03 -0.05 -0.02 -0.02 8 35 -0.02 -0.13 -0.01 0.01 0.06 0.01 -0.01 -0.06 -0.01 ------------------- - 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 -- 3355.497747178.076909210.99395 X 0.69005 0.57767 -0.43603 Y -0.64385 0.76513 -0.00526 Z 0.33058 0.28437 0.89992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02581 0.01207 0.00940 Rotational constants (GHZ): 0.53785 0.25142 0.19593 Zero-point vibrational energy 26307.0 (Joules/Mol) 6.28751 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.39 73.33 113.06 142.02 148.15 (Kelvin) 173.60 176.35 225.42 227.62 278.90 379.26 400.67 444.09 594.72 603.51 663.21 820.68 838.01 Zero-point correction= 0.010020 (Hartree/Particle) Thermal correction to Energy= 0.022566 Thermal correction to Enthalpy= 0.023510 Thermal correction to Gibbs Free Energy= -0.034124 Sum of electronic and zero-point Energies= -2352.406243 Sum of electronic and thermal Energies= -2352.393697 Sum of electronic and thermal Enthalpies= -2352.392753 Sum of electronic and thermal Free Energies= -2352.450387 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.160 36.765 121.300 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.761 Vibrational 12.383 30.804 44.073 Vibration 1 0.593 1.986 6.883 Vibration 2 0.595 1.977 4.780 Vibration 3 0.600 1.964 3.926 Vibration 4 0.604 1.950 3.480 Vibration 5 0.605 1.947 3.397 Vibration 6 0.609 1.932 3.090 Vibration 7 0.610 1.930 3.059 Vibration 8 0.620 1.895 2.590 Vibration 9 0.621 1.893 2.571 Vibration 10 0.635 1.848 2.191 Vibration 11 0.670 1.740 1.638 Vibration 12 0.679 1.713 1.543 Vibration 13 0.698 1.657 1.370 Vibration 14 0.777 1.441 0.915 Vibration 15 0.782 1.428 0.894 Vibration 16 0.819 1.337 0.763 Vibration 17 0.927 1.095 0.503 Vibration 18 0.939 1.069 0.481 Q Log10(Q) Ln(Q) Total Bot 0.496394D+16 15.695827 36.140977 Total V=0 0.201651D+21 20.304601 46.753072 Vib (Bot) 0.359151D+01 0.555277 1.278572 Vib (Bot) 1 0.117392D+02 1.069638 2.462933 Vib (Bot) 2 0.405580D+01 0.608077 1.400148 Vib (Bot) 3 0.262132D+01 0.418520 0.963678 Vib (Bot) 4 0.207966D+01 0.317992 0.732203 Vib (Bot) 5 0.199198D+01 0.299284 0.689127 Vib (Bot) 6 0.169342D+01 0.228765 0.526750 Vib (Bot) 7 0.166629D+01 0.221752 0.510602 Vib (Bot) 8 0.129164D+01 0.111141 0.255911 Vib (Bot) 9 0.127856D+01 0.106720 0.245732 Vib (Bot) 10 0.103101D+01 0.013262 0.030537 Vib (Bot) 11 0.735542D+00 -0.133392 -0.307147 Vib (Bot) 12 0.690952D+00 -0.160552 -0.369685 Vib (Bot) 13 0.613108D+00 -0.212463 -0.489214 Vib (Bot) 14 0.426941D+00 -0.369633 -0.851110 Vib (Bot) 15 0.418779D+00 -0.378015 -0.870412 Vib (Bot) 16 0.368703D+00 -0.433324 -0.997765 Vib (Bot) 17 0.269711D+00 -0.569102 -1.310405 Vib (Bot) 18 0.260981D+00 -0.583392 -1.343309 Vib (V=0) 0.145899D+06 5.164051 11.890668 Vib (V=0) 1 0.122498D+02 1.088130 2.505512 Vib (V=0) 2 0.458650D+01 0.661482 1.523118 Vib (V=0) 3 0.316858D+01 0.500865 1.153283 Vib (V=0) 4 0.263892D+01 0.421426 0.970369 Vib (V=0) 5 0.255377D+01 0.407182 0.937571 Vib (V=0) 6 0.226569D+01 0.355201 0.817880 Vib (V=0) 7 0.223969D+01 0.350189 0.806339 Vib (V=0) 8 0.188504D+01 0.275320 0.633947 Vib (V=0) 9 0.187285D+01 0.272502 0.627460 Vib (V=0) 10 0.164585D+01 0.216391 0.498258 Vib (V=0) 11 0.138939D+01 0.142826 0.328868 Vib (V=0) 12 0.135289D+01 0.131261 0.302240 Vib (V=0) 13 0.129114D+01 0.110973 0.255525 Vib (V=0) 14 0.115748D+01 0.063513 0.146244 Vib (V=0) 15 0.115221D+01 0.061531 0.141680 Vib (V=0) 16 0.112124D+01 0.049699 0.114437 Vib (V=0) 17 0.106811D+01 0.028614 0.065887 Vib (V=0) 18 0.106401D+01 0.026947 0.062048 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.533190D+07 6.726882 15.489219 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000040171 0.000001957 0.000024461 2 13 -0.000007219 0.000042347 -0.000008136 3 17 -0.000005781 -0.000015578 -0.000007402 4 17 -0.000009603 -0.000004291 -0.000000286 5 17 -0.000012620 0.000004429 -0.000003975 6 17 0.000000019 -0.000015281 -0.000011868 7 35 0.000004755 -0.000018533 0.000000249 8 35 -0.000009722 0.000004951 0.000006957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042347 RMS 0.000015373 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 --- 0.00062 0.00473 0.01113 0.01626 0.01657 Eigenvalues --- 0.01967 0.02237 0.03008 0.03864 0.05398 Eigenvalues --- 0.08341 0.11750 0.13753 0.19276 0.23318 Eigenvalues --- 0.26896 0.37800 0.39109 Angle between quadratic step and forces= 70.75 degrees. Linear search not attempted -- first point. TrRot= 0.000030 0.000036 0.000038 0.000000 -0.000006 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -6.86140 0.00004 0.00000 0.00023 0.00026 -6.86114 Y1 1.45475 0.00000 0.00000 0.00008 0.00011 1.45486 Z1 0.11169 0.00002 0.00000 0.00012 0.00011 0.11180 X2 -2.62895 -0.00001 0.00000 0.00001 0.00002 -2.62892 Y2 -2.49439 0.00004 0.00000 0.00032 0.00036 -2.49403 Z2 2.13927 -0.00001 0.00000 -0.00003 -0.00001 2.13926 X3 -6.07869 -0.00001 0.00000 0.00007 0.00008 -6.07861 Y3 -0.52609 -0.00002 0.00000 0.00013 0.00017 -0.52593 Z3 3.89627 -0.00001 0.00000 0.00003 0.00003 3.89630 X4 -3.39635 -0.00001 0.00000 0.00006 0.00010 -3.39625 Y4 -0.49323 0.00000 0.00000 0.00011 0.00015 -0.49308 Z4 -1.63777 0.00000 0.00000 -0.00002 0.00000 -1.63778 X5 -10.17399 -0.00001 0.00000 0.00033 0.00037 -10.17362 Y5 0.01194 0.00000 0.00000 -0.00027 -0.00024 0.01170 Z5 -1.50075 0.00000 0.00000 -0.00004 -0.00007 -1.50082 X6 -3.33282 0.00000 0.00000 -0.00030 -0.00028 -3.33310 Y6 -6.37078 -0.00002 0.00000 0.00026 0.00029 -6.37048 Z6 1.77397 -0.00001 0.00000 0.00009 0.00010 1.77408 X7 1.00384 0.00000 0.00000 0.00059 0.00060 1.00443 Y7 -1.02829 -0.00002 0.00000 -0.00123 -0.00120 -1.02949 Z7 3.90871 0.00000 0.00000 0.00002 0.00007 3.90878 X8 -6.19147 -0.00001 0.00000 -0.00118 -0.00115 -6.19262 Y8 5.68636 0.00000 0.00000 0.00033 0.00036 5.68672 Z8 0.46046 0.00001 0.00000 -0.00023 -0.00023 0.46023 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001196 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-2.425333D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\26-Jan-2014\ 0\\# freq b3lyp/gen nosymm geom=connectivity pseudo=read gfinput\\Isom er 1 6-31(G(d,p) FREQ\\0,1\Al,-3.630899,0.769819,0.059103\Al,-1.391179 ,-1.319973,1.132053\Cl,-3.216704,-0.278397,2.061818\Cl,-1.797273,-0.26 1008,-0.866673\Cl,-5.383845,0.006319,-0.794161\Cl,-1.763653,-3.37127,0 .938747\Br,0.531207,-0.544149,2.068402\Br,-3.276383,3.009092,0.243667\ \Version=ES64L-G09RevD.01\HF=-2352.4162628\RMSD=7.044e-09\RMSF=1.537e- 05\ZeroPoint=0.0100198\Thermal=0.0225657\Dipole=-0.0403029,-0.0530754, -0.0197195\DipoleDeriv=1.9431156,-0.170718,0.3087515,-0.1803647,2.0726 934,-0.0832837,0.3085972,-0.0782806,1.4525187,1.9804351,-0.1732702,0.3 270233,-0.1633166,2.0262282,-0.0747845,0.3270677,-0.0793342,1.4615654, -0.7938068,0.3647258,-0.0359213,0.3680484,-0.6606022,0.1868791,-0.0292 297,0.1939266,-0.7124255,-0.7786772,0.3781142,-0.0409021,0.3745121,-0. 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51432,-0.00015228,0.00011134,0.00034678,0.00236938,0.01001833,0.007858 74\\-0.00004017,-0.00000196,-0.00002446,0.00000722,-0.00004235,0.00000 814,0.00000578,0.00001558,0.00000740,0.00000960,0.00000429,0.00000029, 0.00001262,-0.00000443,0.00000398,-0.00000002,0.00001528,0.00001187,-0 .00000475,0.00001853,-0.00000025,0.00000972,-0.00000495,-0.00000696\\\ @ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 3 minutes 13.4 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 12:18:20 2014.