Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86680/Gau-17690.inp" -scrdir="/home/scan-user-1/run/86680/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17691. 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 27-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6367425.cx1b/rwf ------------------------------------------------------------- # freq b3lyp/gen nosymm geom=connectivity gfinput pseudo=read ------------------------------------------------------------- 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -3.53863 1.10883 0.01176 Al -0.08308 1.39271 -0.01176 Br -1.87189 2.12185 1.55839 Br -1.74982 0.37969 -1.55839 Cl -4.69037 2.61494 -0.87569 Cl -4.41806 -0.56391 0.91237 Cl 0.79636 3.06544 -0.91237 Cl 1.06866 -0.1134 0.8757 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 -3.538628 1.108830 0.011763 2 13 0 -0.083080 1.392706 -0.011763 3 35 0 -1.871892 2.121853 1.558385 4 35 0 -1.749816 0.379685 -1.558386 5 17 0 -4.690373 2.614935 -0.875694 6 17 0 -4.418064 -0.563905 0.912366 7 17 0 0.796357 3.065441 -0.912367 8 17 0 1.068664 -0.113398 0.875695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467269 0.000000 3 Br 2.489230 2.489351 0.000000 4 Br 2.489351 2.489229 3.572718 0.000000 5 Cl 2.093430 4.844313 3.756555 3.756233 0.000000 6 Cl 2.093451 4.845042 3.756811 3.756930 3.657367 7 Cl 4.845043 2.093452 3.756930 3.756810 5.505316 8 Cl 4.844312 2.093429 3.756232 3.756556 6.608908 6 7 8 6 Cl 0.000000 7 Cl 6.609992 0.000000 8 Cl 5.505314 3.657367 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): 0.5202454 0.2990773 0.2928531 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 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 4 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 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 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 0.1398310000D+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 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 **** 4 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 **** 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 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 **** 8 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 **** 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0125733734 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 679 LenP2D= 3980. 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 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) = -2352.40631696 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=31161973. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.51D+01 3.48D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 9.94D+00 7.51D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 9.45D-02 9.80D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 1.07D-03 8.26D-03. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.33D-06 4.13D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 2.86D-09 1.44D-05. 6 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 3.69D-12 4.50D-07. 2 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 5.16D-15 1.67D-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 107.05 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 -- -101.53735-101.53734-101.53733-101.53733 -56.15906 Alpha occ. eigenvalues -- -56.15905 -9.47113 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23074 -7.22606 Alpha occ. eigenvalues -- -7.22606 -7.22603 -7.22603 -7.22587 -7.22585 Alpha occ. eigenvalues -- -7.22585 -7.22584 -4.24815 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83134 -0.83026 Alpha occ. eigenvalues -- -0.82360 -0.49397 -0.48450 -0.43060 -0.42576 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40318 -0.38050 -0.37061 Alpha occ. eigenvalues -- -0.36917 -0.35835 -0.35662 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34691 -0.34239 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06246 -0.03019 0.01474 0.01670 Alpha virt. eigenvalues -- 0.02758 0.02922 0.04712 0.08946 0.11974 Alpha virt. eigenvalues -- 0.13534 0.14951 0.16251 0.17932 0.18188 Alpha virt. eigenvalues -- 0.21434 0.32021 0.32839 0.32973 0.33801 Alpha virt. eigenvalues -- 0.34032 0.34116 0.34782 0.41244 0.43200 Alpha virt. eigenvalues -- 0.43427 0.43576 0.45084 0.45511 0.46129 Alpha virt. eigenvalues -- 0.48470 0.50125 0.50686 0.53933 0.55139 Alpha virt. eigenvalues -- 0.55989 0.57299 0.59706 0.60596 0.61074 Alpha virt. eigenvalues -- 0.61899 0.62567 0.62890 0.64005 0.67433 Alpha virt. eigenvalues -- 0.68128 0.68425 0.79570 0.84946 0.85003 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85561 Alpha virt. eigenvalues -- 0.86535 0.89333 0.90275 0.91716 0.92676 Alpha virt. eigenvalues -- 0.94963 0.95381 0.98989 1.01987 1.20466 Alpha virt. eigenvalues -- 1.21259 1.27171 1.27699 19.05611 19.81326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303385 -0.036894 0.213391 0.213301 0.412342 0.412319 2 Al -0.036894 11.303385 0.213301 0.213391 -0.004221 -0.004218 3 Br 0.213391 0.213301 6.815889 -0.047372 -0.017817 -0.017805 4 Br 0.213301 0.213391 -0.047372 6.815889 -0.017830 -0.017798 5 Cl 0.412342 -0.004221 -0.017817 -0.017830 16.828124 -0.017316 6 Cl 0.412319 -0.004218 -0.017805 -0.017798 -0.017316 16.828077 7 Cl -0.004218 0.412318 -0.017798 -0.017805 0.000047 -0.000001 8 Cl -0.004221 0.412343 -0.017830 -0.017817 -0.000001 0.000047 7 8 1 Al -0.004218 -0.004221 2 Al 0.412318 0.412343 3 Br -0.017798 -0.017830 4 Br -0.017805 -0.017817 5 Cl 0.000047 -0.000001 6 Cl -0.000001 0.000047 7 Cl 16.828078 -0.017316 8 Cl -0.017316 16.828123 Mulliken charges: 1 1 Al 0.490595 2 Al 0.490595 3 Br -0.123960 4 Br -0.123960 5 Cl -0.183329 6 Cl -0.183305 7 Cl -0.183306 8 Cl -0.183329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490595 2 Al 0.490595 3 Br -0.123960 4 Br -0.123960 5 Cl -0.183329 6 Cl -0.183305 7 Cl -0.183306 8 Cl -0.183329 APT charges: 1 1 Al 1.847811 2 Al 1.847811 3 Br -0.671878 4 Br -0.671878 5 Cl -0.587963 6 Cl -0.587970 7 Cl -0.587970 8 Cl -0.587963 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.847811 2 Al 1.847811 3 Br -0.671878 4 Br -0.671878 5 Cl -0.587963 6 Cl -0.587970 7 Cl -0.587970 8 Cl -0.587963 Electronic spatial extent (au): = 5207.0425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.6887 YY= -111.8030 ZZ= -106.5724 XY= -0.2911 XZ= -0.2900 YZ= 4.2474 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3340 YY= -0.4483 ZZ= 4.7823 XY= -0.2911 XZ= -0.2900 YZ= 4.2474 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 628.4858 YYY= -419.5189 ZZZ= 0.0001 XYY= 201.7308 XXY= -143.6456 XXZ= 1.0502 XZZ= 192.9870 YZZ= -133.2974 YYZ= 10.6251 XYZ= -8.0542 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5255.7086 YYYY= -2118.0100 ZZZZ= -822.7867 XXXY= 706.3763 XXXZ= -8.6723 YYYX= 678.7634 YYYZ= 111.3686 ZZZX= -1.3944 ZZZY= 100.0310 XXYY= -1223.9319 XXZZ= -958.9086 YYZZ= -478.6971 XXYZ= 70.1744 YYXZ= -15.6109 ZZXY= 216.6851 N-N= 7.500125733734D+02 E-N=-7.084700575113D+03 KE= 2.329846504635D+03 Exact polarizability: 125.214 1.895 101.941 0.314 -6.369 93.991 Approx polarizability: 155.048 0.798 145.147 0.418 -6.609 137.002 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.6182 -2.2069 -0.0035 -0.0030 -0.0029 2.1345 Low frequencies --- 15.1911 63.5174 86.0413 Diagonal vibrational polarizability: 102.6427542 67.0124397 53.2423976 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 -- 15.1911 63.5174 86.0410 Red. masses -- 41.0271 34.9692 47.7787 Frc consts -- 0.0056 0.0831 0.2084 IR Inten -- 0.3345 0.0002 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 35 -0.02 0.23 -0.13 0.00 0.00 0.00 0.03 -0.33 0.18 4 35 -0.02 0.23 -0.13 0.00 0.00 0.00 -0.03 0.33 -0.18 5 17 -0.35 -0.27 0.14 -0.02 0.25 0.43 0.01 -0.21 -0.36 6 17 0.39 -0.21 0.13 0.02 -0.24 -0.44 -0.02 0.21 0.37 7 17 0.39 -0.21 0.13 0.02 -0.24 -0.44 0.02 -0.21 -0.37 8 17 -0.35 -0.27 0.14 -0.02 0.25 0.43 -0.01 0.21 0.36 4 5 6 A A A Frequencies -- 86.7698 107.7179 111.1308 Red. masses -- 36.1700 44.4426 32.7401 Frc consts -- 0.1604 0.3038 0.2382 IR Inten -- 0.0000 4.5625 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.20 0.02 0.00 -0.01 0.07 0.12 -0.03 0.33 -0.18 2 13 -0.20 -0.02 0.00 -0.01 0.07 0.12 0.03 -0.33 0.18 3 35 0.00 0.07 0.13 -0.01 0.16 0.29 0.00 0.00 0.00 4 35 0.00 -0.07 -0.13 -0.01 0.16 0.29 0.00 0.00 0.00 5 17 0.44 0.15 -0.07 0.02 -0.21 -0.38 -0.40 0.11 -0.08 6 17 0.46 -0.08 0.07 0.02 -0.21 -0.37 0.38 0.18 -0.08 7 17 -0.46 0.08 -0.07 0.02 -0.21 -0.37 -0.38 -0.18 0.08 8 17 -0.44 -0.15 0.07 0.02 -0.21 -0.38 0.40 -0.11 0.08 7 8 9 A A A Frequencies -- 125.6450 134.9498 138.2774 Red. masses -- 40.8837 47.1929 39.3175 Frc consts -- 0.3803 0.5064 0.4429 IR Inten -- 8.1914 0.0000 7.0222 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 0.01 0.00 -0.01 0.14 0.26 0.03 -0.30 0.17 2 13 0.14 0.01 0.00 0.01 -0.14 -0.26 0.03 -0.30 0.17 3 35 0.27 0.02 0.00 0.39 0.03 0.00 -0.02 0.23 -0.13 4 35 0.27 0.02 0.00 -0.39 -0.03 0.00 -0.02 0.23 -0.13 5 17 -0.33 -0.27 0.14 0.01 -0.18 -0.31 0.37 -0.12 0.08 6 17 -0.37 0.21 -0.14 0.01 -0.18 -0.31 -0.35 -0.18 0.08 7 17 -0.37 0.21 -0.14 -0.01 0.18 0.31 -0.35 -0.18 0.08 8 17 -0.33 -0.27 0.14 -0.01 0.18 0.31 0.37 -0.12 0.08 10 11 12 A A A Frequencies -- 162.7226 197.2417 241.1625 Red. masses -- 53.6764 30.8676 36.9907 Frc consts -- 0.8374 0.7075 1.2675 IR Inten -- 0.0000 0.0000 99.8451 Atom AN X Y Z X Y Z X Y Z 1 13 0.29 0.02 0.00 -0.02 0.33 0.59 0.47 0.04 0.00 2 13 -0.29 -0.02 0.00 0.02 -0.33 -0.59 0.47 0.04 0.00 3 35 -0.01 0.23 0.42 -0.19 -0.02 0.00 -0.25 -0.02 0.00 4 35 0.01 -0.23 -0.42 0.19 0.02 0.00 -0.25 -0.02 0.00 5 17 -0.13 -0.25 0.13 0.00 -0.01 -0.02 0.12 -0.26 0.15 6 17 -0.17 0.22 -0.13 0.00 -0.01 -0.02 0.08 0.28 -0.15 7 17 0.17 -0.22 0.13 0.00 0.01 0.02 0.08 0.28 -0.15 8 17 0.13 0.25 -0.13 0.00 0.01 0.02 0.12 -0.26 0.15 13 14 15 A A A Frequencies -- 246.8831 341.4336 467.1178 Red. masses -- 36.5094 30.2283 30.5945 Frc consts -- 1.3111 2.0762 3.9332 IR Inten -- 0.0000 160.4942 346.3931 Atom AN X Y Z X Y Z X Y Z 1 13 -0.44 -0.04 0.00 -0.02 0.33 0.59 0.53 0.04 0.00 2 13 0.44 0.04 0.00 -0.02 0.33 0.59 0.53 0.04 0.00 3 35 -0.01 0.11 0.20 0.01 -0.08 -0.15 -0.03 0.00 0.00 4 35 0.01 -0.11 -0.20 0.01 -0.08 -0.15 -0.03 0.00 0.00 5 17 -0.13 0.28 -0.16 0.00 -0.03 -0.06 -0.19 0.23 -0.14 6 17 -0.08 -0.30 0.16 0.00 -0.03 -0.06 -0.15 -0.26 0.14 7 17 0.08 0.30 -0.16 0.00 -0.03 -0.06 -0.15 -0.26 0.14 8 17 0.13 -0.28 0.16 0.00 -0.03 -0.06 -0.19 0.23 -0.14 16 17 18 A A A Frequencies -- 493.7783 608.3822 616.5669 Red. masses -- 30.0672 29.1521 29.0940 Frc consts -- 4.3192 6.3573 6.5165 IR Inten -- 0.0000 0.0000 331.8033 Atom AN X Y Z X Y Z X Y Z 1 13 0.56 0.05 0.00 -0.05 0.52 -0.30 -0.05 0.53 -0.30 2 13 -0.56 -0.05 0.00 0.05 -0.52 0.30 -0.05 0.53 -0.30 3 35 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 4 35 0.00 0.01 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 5 17 -0.18 0.21 -0.13 0.14 -0.19 0.11 0.14 -0.19 0.11 6 17 -0.14 -0.24 0.13 -0.11 -0.21 0.11 -0.10 -0.21 0.11 7 17 0.14 0.24 -0.13 0.11 0.21 -0.11 -0.10 -0.21 0.11 8 17 0.18 -0.21 0.13 -0.14 0.19 -0.11 0.14 -0.19 0.11 ------------------- - 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 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 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 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3469.018926034.362826162.61533 X 0.99661 -0.03409 -0.07482 Y 0.08195 0.48619 0.87000 Z -0.00672 0.87319 -0.48733 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02497 0.01435 0.01405 Rotational constants (GHZ): 0.52025 0.29908 0.29285 Zero-point vibrational energy 25387.9 (Joules/Mol) 6.06786 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.86 91.39 123.79 124.84 154.98 (Kelvin) 159.89 180.77 194.16 198.95 234.12 283.79 346.98 355.21 491.25 672.08 710.44 875.33 887.10 Zero-point correction= 0.009670 (Hartree/Particle) Thermal correction to Energy= 0.022527 Thermal correction to Enthalpy= 0.023471 Thermal correction to Gibbs Free Energy= -0.034814 Sum of electronic and zero-point Energies= -2352.396647 Sum of electronic and thermal Energies= -2352.383790 Sum of electronic and thermal Enthalpies= -2352.382846 Sum of electronic and thermal Free Energies= -2352.441131 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.136 36.949 122.672 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.222 Vibrational 12.359 30.987 45.983 Vibration 1 0.593 1.986 7.180 Vibration 2 0.597 1.972 4.345 Vibration 3 0.601 1.959 3.748 Vibration 4 0.601 1.958 3.732 Vibration 5 0.606 1.943 3.310 Vibration 6 0.607 1.940 3.249 Vibration 7 0.611 1.927 3.012 Vibration 8 0.613 1.918 2.874 Vibration 9 0.614 1.915 2.828 Vibration 10 0.623 1.888 2.518 Vibration 11 0.637 1.844 2.159 Vibration 12 0.658 1.777 1.794 Vibration 13 0.661 1.768 1.753 Vibration 14 0.721 1.593 1.205 Vibration 15 0.824 1.323 0.746 Vibration 16 0.849 1.264 0.674 Vibration 17 0.967 1.014 0.435 Vibration 18 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.103116D+17 16.013328 36.872049 Total V=0 0.289130D+21 20.461094 47.113410 Vib (Bot) 0.978390D+01 0.990512 2.280738 Vib (Bot) 1 0.136382D+02 1.134756 2.612873 Vib (Bot) 2 0.324975D+01 0.511851 1.178580 Vib (Bot) 3 0.239123D+01 0.378621 0.871808 Vib (Bot) 4 0.237086D+01 0.374905 0.863251 Vib (Bot) 5 0.190228D+01 0.279275 0.643055 Vib (Bot) 6 0.184254D+01 0.265416 0.611142 Vib (Bot) 7 0.162429D+01 0.210664 0.485073 Vib (Bot) 8 0.150877D+01 0.178622 0.411293 Vib (Bot) 9 0.147117D+01 0.167663 0.386058 Vib (Bot) 10 0.124135D+01 0.093893 0.216196 Vib (Bot) 11 0.101198D+01 0.005171 0.011907 Vib (Bot) 12 0.812634D+00 -0.090105 -0.207475 Vib (Bot) 13 0.791704D+00 -0.101437 -0.233567 Vib (Bot) 14 0.543346D+00 -0.264924 -0.610009 Vib (Bot) 15 0.361971D+00 -0.441326 -1.016191 Vib (Bot) 16 0.334681D+00 -0.475368 -1.094576 Vib (Bot) 17 0.243319D+00 -0.613824 -1.413381 Vib (Bot) 18 0.238044D+00 -0.623342 -1.435298 Vib (V=0) 0.274333D+06 5.438278 12.522098 Vib (V=0) 1 0.141473D+02 1.150675 2.649527 Vib (V=0) 2 0.378799D+01 0.578409 1.331837 Vib (V=0) 3 0.294295D+01 0.468782 1.079411 Vib (V=0) 4 0.292301D+01 0.465830 1.072612 Vib (V=0) 5 0.246690D+01 0.392151 0.902961 Vib (V=0) 6 0.240917D+01 0.381868 0.879283 Vib (V=0) 7 0.219951D+01 0.342326 0.788234 Vib (V=0) 8 0.208946D+01 0.320034 0.736905 Vib (V=0) 9 0.205382D+01 0.312561 0.719699 Vib (V=0) 10 0.183826D+01 0.264407 0.608820 Vib (V=0) 11 0.162876D+01 0.211857 0.487819 Vib (V=0) 12 0.145413D+01 0.162605 0.374411 Vib (V=0) 13 0.143637D+01 0.157267 0.362122 Vib (V=0) 14 0.123839D+01 0.092859 0.213815 Vib (V=0) 15 0.111727D+01 0.048158 0.110889 Vib (V=0) 16 0.110167D+01 0.042053 0.096831 Vib (V=0) 17 0.105606D+01 0.023689 0.054546 Vib (V=0) 18 0.105377D+01 0.022747 0.052378 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.406582D+07 6.609148 15.218126 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000001014 0.000004587 -0.000002243 2 13 -0.000001036 -0.000004134 0.000002019 3 35 -0.000001641 0.000011937 0.000021598 4 35 0.000001625 -0.000011982 -0.000021590 5 17 0.000011630 0.000003113 -0.000002824 6 17 0.000000624 0.000010190 -0.000006016 7 17 -0.000000718 -0.000010396 0.000006133 8 17 -0.000011498 -0.000003315 0.000002922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021598 RMS 0.000008814 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 --- 0.00038 0.00534 0.01023 0.01518 0.01531 Eigenvalues --- 0.02036 0.02450 0.02868 0.03283 0.04720 Eigenvalues --- 0.06397 0.09891 0.11517 0.15683 0.25822 Eigenvalues --- 0.28440 0.41406 0.42381 Angle between quadratic step and forces= 54.99 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -6.68704 0.00000 0.00000 0.00045 0.00045 -6.68659 Y1 2.09539 0.00000 0.00000 0.00005 0.00005 2.09544 Z1 0.02223 0.00000 0.00000 0.00001 0.00001 0.02224 X2 -0.15700 0.00000 0.00000 -0.00045 -0.00045 -0.15745 Y2 2.63183 0.00000 0.00000 -0.00005 -0.00005 2.63178 Z2 -0.02223 0.00000 0.00000 -0.00001 -0.00001 -0.02224 X3 -3.53736 0.00000 0.00000 -0.00002 -0.00002 -3.53738 Y3 4.00972 0.00001 0.00000 0.00021 0.00021 4.00993 Z3 2.94492 0.00002 0.00000 0.00043 0.00043 2.94535 X4 -3.30667 0.00000 0.00000 0.00002 0.00002 -3.30665 Y4 0.71750 -0.00001 0.00000 -0.00022 -0.00021 0.71729 Z4 -2.94492 -0.00002 0.00000 -0.00042 -0.00042 -2.94535 X5 -8.86352 0.00001 0.00000 0.00068 0.00068 -8.86284 Y5 4.94151 0.00000 0.00000 0.00014 0.00014 4.94165 Z5 -1.65482 0.00000 0.00000 -0.00006 -0.00006 -1.65488 X6 -8.34893 0.00000 0.00000 0.00071 0.00071 -8.34822 Y6 -1.06563 0.00001 0.00000 -0.00002 -0.00002 -1.06565 Z6 1.72412 -0.00001 0.00000 0.00004 0.00004 1.72417 X7 1.50490 0.00000 0.00000 -0.00071 -0.00071 1.50419 Y7 5.79284 -0.00001 0.00000 0.00002 0.00002 5.79287 Z7 -1.72412 0.00001 0.00000 -0.00004 -0.00004 -1.72417 X8 2.01948 -0.00001 0.00000 -0.00068 -0.00068 2.01880 Y8 -0.21429 0.00000 0.00000 -0.00014 -0.00014 -0.21443 Z8 1.65482 0.00000 0.00000 0.00006 0.00006 1.65488 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000709 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-2.088494D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-2\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\27-Jan-2014 \0\\# freq b3lyp/gen nosymm geom=connectivity gfinput pseudo=read\\Tit le Card Required\\0,1\Al,-3.538628,1.10883,0.011763\Al,-0.08308,1.3927 06,-0.011763\Br,-1.871892,2.121853,1.558385\Br,-1.749816,0.379685,-1.5 58386\Cl,-4.690373,2.614935,-0.875694\Cl,-4.418064,-0.563905,0.912366\ Cl,0.796357,3.065441,-0.912367\Cl,1.068664,-0.113398,0.875695\\Version =ES64L-G09RevD.01\HF=-2352.406317\RMSD=4.104e-09\RMSF=8.814e-06\ZeroPo int=0.0096697\Thermal=0.0225273\Dipole=-0.0000001,-0.0000032,0.0000013 \DipoleDeriv=2.2603292,0.0392583,0.0123186,0.0391712,1.7732208,-0.2125 283,0.0124621,-0.2124414,1.5098831,2.2603292,0.0392579,0.0123189,0.039 1707,1.7732202,-0.2125286,0.0124625,-0.2124417,1.5098836,-0.9966361,-0 .0514024,0.0184707,-0.0516076,-0.3919671,-0.1946368,0.018707,-0.194701 9,-0.6270304,-0.9966362,-0.0514025,0.0184707,-0.0516076,-0.3919668,-0. 1946365,0.0187069,-0.1947018,-0.6270307,-0.6775118,0.2193778,-0.136425 ,0.322466,-0.6468566,0.1915387,-0.1942131,0.1875422,-0.4395212,-0.5861 812,-0.2072335,0.1056356,-0.3100293,-0.7343973,0.2156263,0.1630439,0.2 19601,-0.4433314,-0.5861816,-0.2072334,0.1056357,-0.3100293,-0.7343969 ,0.2156262,0.163044,0.219601,-0.4433317,-0.6775114,0.2193778,-0.136425 1,0.3224658,-0.6468564,0.1915389,-0.1942133,0.1875427,-0.4395213\Polar =125.2139008,1.8949685,101.9411774,0.3138144,-6.369362,93.9912839\PG=C 01 [X(Al2Br2Cl4)]\NImag=0\\0.14550261,-0.00629371,0.21516781,0.0067365 1,-0.08369521,0.11320590,-0.01530999,-0.00213882,-0.00067440,0.1455027 2,-0.00213881,0.01146857,0.01149264,-0.00629419,0.21516761,-0.00067440 ,0.01149264,0.02573308,0.00673683,-0.08369523,0.11320604,-0.02199842,- 0.00545290,-0.00752336,-0.02393842,0.00388994,0.00937123,0.05657042,-0 .00997500,-0.01549264,-0.01247061,0.00842837,-0.01324774,-0.01123549,0 .00232471,0.03075740,-0.01558140,-0.01316726,-0.02867182,0.01742411,-0 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007082,-0.00349526,-0.00453405,-0.00015483,-0.00397933,-0.00256916,0.0 0376151,0.00231013,0.00250245,-0.00142025,0.03942701,-0.04816460,-0.10 564212,0.05221617,0.00231259,-0.00195219,-0.00140706,-0.00569471,-0.00 229599,0.00058496,-0.00098551,0.00106306,0.00067586,-0.00121624,-0.005 15600,0.00438212,0.05491212,0.11310734,0.02584463,0.05212589,-0.037125 02,-0.00101041,-0.00148218,-0.00384238,-0.00258544,-0.00154939,0.00191 384,0.00596573,0.00279171,-0.00097292,0.00065811,0.00452806,0.00026368 ,-0.02942100,-0.05668966,0.03851330,0.00254624,0.00037325,0.00007081,- 0.03558466,-0.05050728,0.02716765,-0.00397933,-0.00256916,0.00376151,- 0.00349527,-0.00453405,-0.00015483,-0.00066529,0.00036333,-0.00025456, -0.00055881,-0.00054044,0.00025058,0.03942700,0.00231259,-0.00195219,- 0.00140707,-0.04816439,-0.10564165,0.05221594,-0.00098550,0.00106306,0 .00067586,-0.00569472,-0.00229599,0.00058496,-0.00062321,0.00089022,-0 .00017242,-0.00054044,-0.00001433,0.00041003,0.05491191,0.11310687,-0. 00101041,-0.00148218,-0.00384238,0.02584455,0.05212566,-0.03712499,0.0 0596573,0.00279171,-0.00097292,-0.00258545,-0.00154939,0.00191384,0.00 029779,-0.00013445,0.00071215,0.00025058,0.00041003,0.00053734,-0.0294 2091,-0.05668944,0.03851328,0.00287315,0.00040363,0.00006827,-0.054090 60,0.05972635,-0.03521700,-0.00506050,0.00403445,0.00015073,-0.0045481 6,0.00167766,-0.00378655,-0.00072536,0.00042864,-0.00029825,-0.0006652 9,-0.00062321,0.00029779,0.00231013,-0.00121624,0.00065812,0.05990663, -0.00153456,-0.00226781,-0.00138280,0.05736599,-0.08803418,0.04648262, 0.00524330,-0.00068599,0.00053746,0.00006215,0.00152184,0.00004125,0.0 0042865,0.00014538,0.00035893,0.00036333,0.00089022,-0.00013445,0.0025 0245,-0.00515600,0.00452806,-0.06443129,0.09358654,0.00115268,-0.00130 427,-0.00385950,-0.03389192,0.04655887,-0.03642447,0.00288542,-0.00114 608,0.00186918,-0.00629999,0.00175392,-0.00084082,-0.00029825,0.000358 93,0.00054533,-0.00025456,-0.00017242,0.00071215,-0.00142025,0.0043821 2,0.00026367,0.03812688,-0.05043107,0.03773446\\-0.00000101,-0.0000045 9,0.00000224,0.00000104,0.00000413,-0.00000202,0.00000164,-0.00001194, -0.00002160,-0.00000163,0.00001198,0.00002159,-0.00001163,-0.00000311, 0.00000282,-0.00000062,-0.00001019,0.00000602,0.00000072,0.00001040,-0 .00000613,0.00001150,0.00000332,-0.00000292\\\@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 3 minutes 20.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 17:04:32 2014.