Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10047571/Gau-3245.inp" -scrdir="/home/scan-user-1/run/10047571/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 3246. 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 17-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1695313.cx1/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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.62322 0.46047 -0.00052 Al -1.62292 0.4603 0.00081 Br 2.76254 -1.50838 -0.0001 Br -2.76346 -1.50768 -0.00005 Cl 2.62078 2.30123 0.00017 Cl 0.00075 0.45062 1.62686 Cl -0.00049 0.45139 -1.62712 Cl -2.61938 2.30219 0.00018 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 1.623219 0.460467 -0.000517 2 13 0 -1.622916 0.460297 0.000807 3 35 0 2.762543 -1.508381 -0.000104 4 35 0 -2.763461 -1.507678 -0.000045 5 17 0 2.620776 2.301229 0.000169 6 17 0 0.000748 0.450616 1.626859 7 17 0 -0.000492 0.451386 -1.627124 8 17 0 -2.619375 2.302187 0.000182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246135 0.000000 3 Br 2.274736 4.807072 0.000000 4 Br 4.807968 2.274592 5.526004 0.000000 5 Cl 2.093687 4.625792 3.812247 6.595285 0.000000 6 Cl 2.298013 2.297917 3.756619 3.758003 3.596587 7 Cl 2.298341 2.298369 3.757957 3.757568 3.597367 8 Cl 4.625099 2.094156 6.594351 3.812589 5.240151 6 7 8 6 Cl 0.000000 7 Cl 3.253983 0.000000 8 Cl 3.597143 3.596128 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 -1.623219 0.460467 0.000517 2 13 0 1.622916 0.460297 -0.000807 3 35 0 -2.762543 -1.508381 0.000104 4 35 0 2.763461 -1.507678 0.000045 5 17 0 -2.620776 2.301229 -0.000169 6 17 0 -0.000748 0.450616 -1.626859 7 17 0 0.000492 0.451386 1.627124 8 17 0 2.619375 2.302187 -0.000182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381832 0.2511385 0.1957973 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 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8636961987 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 on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41626664 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=31161987. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 1.07D+02 4.48D+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= 1.05D+01 8.32D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 2.11D-01 1.15D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 8.53D-03 1.85D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.05D-05 1.09D-03. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 5.45D-08 7.08D-05. 9 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 5.78D-11 1.52D-06. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.16D-13 5.68D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 155 with 27 vectors. Isotropic polarizability for W= 0.000000 104.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59184-101.59177-101.53730-101.53724 -56.16350 Alpha occ. eigenvalues -- -56.16347 -9.52756 -9.52747 -9.47105 -9.47098 Alpha occ. eigenvalues -- -7.28555 -7.28547 -7.28466 -7.28459 -7.28123 Alpha occ. eigenvalues -- -7.28115 -7.23068 -7.23061 -7.22601 -7.22595 Alpha occ. eigenvalues -- -7.22580 -7.22573 -4.25133 -4.25131 -2.80532 Alpha occ. eigenvalues -- -2.80531 -2.80453 -2.80449 -2.80282 -2.80281 Alpha occ. eigenvalues -- -0.91065 -0.88774 -0.83721 -0.83565 -0.78015 Alpha occ. eigenvalues -- -0.77941 -0.51124 -0.50843 -0.46392 -0.43578 Alpha occ. eigenvalues -- -0.42583 -0.41232 -0.41202 -0.40140 -0.38668 Alpha occ. eigenvalues -- -0.37258 -0.35485 -0.35258 -0.35065 -0.34941 Alpha occ. eigenvalues -- -0.32293 -0.32277 -0.31973 -0.31903 Alpha virt. eigenvalues -- -0.06383 -0.04771 -0.03211 0.01408 0.01957 Alpha virt. eigenvalues -- 0.02802 0.03033 0.05130 0.08362 0.11549 Alpha virt. eigenvalues -- 0.13386 0.14618 0.14934 0.17136 0.18198 Alpha virt. eigenvalues -- 0.19673 0.27900 0.32837 0.33001 0.33491 Alpha virt. eigenvalues -- 0.33675 0.34873 0.37524 0.37704 0.37835 Alpha virt. eigenvalues -- 0.40936 0.43199 0.43774 0.47854 0.47933 Alpha virt. eigenvalues -- 0.50570 0.51285 0.52092 0.53704 0.54160 Alpha virt. eigenvalues -- 0.54397 0.55278 0.55283 0.58693 0.61771 Alpha virt. eigenvalues -- 0.61973 0.63111 0.64140 0.65060 0.65084 Alpha virt. eigenvalues -- 0.66699 0.69185 0.74036 0.79900 0.80705 Alpha virt. eigenvalues -- 0.81574 0.84442 0.84529 0.85542 0.85673 Alpha virt. eigenvalues -- 0.85766 0.86036 0.89705 0.95220 0.95321 Alpha virt. eigenvalues -- 0.97357 0.97541 1.05757 1.06508 1.09201 Alpha virt. eigenvalues -- 1.14465 1.25494 1.25839 19.15942 19.51525 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289911 -0.043734 0.449352 -0.002334 0.420105 0.199048 2 Al -0.043734 11.289849 -0.002324 0.449400 -0.004529 0.199134 3 Br 0.449352 -0.002324 6.755407 0.000005 -0.017299 -0.018112 4 Br -0.002334 0.449400 0.000005 6.755135 -0.000003 -0.018051 5 Cl 0.420105 -0.004529 -0.017299 -0.000003 16.823318 -0.018395 6 Cl 0.199048 0.199134 -0.018112 -0.018051 -0.018395 16.883969 7 Cl 0.199062 0.198980 -0.018060 -0.018070 -0.018369 -0.050112 8 Cl -0.004521 0.419949 -0.000003 -0.017286 0.000022 -0.018382 7 8 1 Al 0.199062 -0.004521 2 Al 0.198980 0.419949 3 Br -0.018060 -0.000003 4 Br -0.018070 -0.017286 5 Cl -0.018369 0.000022 6 Cl -0.050112 -0.018382 7 Cl 16.884440 -0.018429 8 Cl -0.018429 16.823886 Mulliken charges: 1 1 Al 0.493111 2 Al 0.493275 3 Br -0.148966 4 Br -0.148795 5 Cl -0.184851 6 Cl -0.159097 7 Cl -0.159441 8 Cl -0.185235 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493111 2 Al 0.493275 3 Br -0.148966 4 Br -0.148795 5 Cl -0.184851 6 Cl -0.159097 7 Cl -0.159441 8 Cl -0.185235 APT charges: 1 1 Al 1.822923 2 Al 1.822907 3 Br -0.516318 4 Br -0.516245 5 Cl -0.584075 6 Cl -0.722470 7 Cl -0.722551 8 Cl -0.584171 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822923 2 Al 1.822907 3 Br -0.516318 4 Br -0.516245 5 Cl -0.584075 6 Cl -0.722470 7 Cl -0.722551 8 Cl -0.584171 Electronic spatial extent (au): = 2831.0169 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= 0.1686 Z= -0.0024 Tot= 0.1686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8726 YY= -114.5099 ZZ= -102.9087 XY= -0.0127 XZ= -0.0063 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4422 YY= -3.0795 ZZ= 8.5217 XY= -0.0127 XZ= -0.0063 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0274 YYY= -115.0576 ZZZ= -0.0043 XYY= -0.0047 XXY= -37.8129 XXZ= 0.0011 XZZ= 0.0085 YZZ= -32.7158 YYZ= 0.0027 XYZ= -0.0048 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3099.4667 YYYY= -1427.4352 ZZZZ= -521.2604 XXXY= -0.0914 XXXZ= 0.0169 YYYX= -0.0650 YYYZ= -0.0061 ZZZX= -0.0055 ZZZY= -0.0057 XXYY= -767.9459 XXZZ= -573.0465 YYZZ= -330.3736 XXYZ= 0.0030 YYXZ= 0.0269 ZZXY= -0.0051 N-N= 8.258636961987D+02 E-N=-7.235153264125D+03 KE= 2.329922756897D+03 Exact polarizability: 117.729 -0.011 118.548 0.015 0.000 78.132 Approx polarizability: 143.353 -0.022 171.548 0.035 0.002 110.994 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 --- -4.0679 -2.1977 -0.0027 -0.0026 -0.0015 1.7168 Low frequencies --- 17.2245 50.9237 78.5615 Diagonal vibrational polarizability: 98.5962918 73.4544160 41.1541276 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 -- 17.2239 50.9236 78.5615 Red. masses -- 51.7124 43.3038 42.3502 Frc consts -- 0.0090 0.0662 0.1540 IR Inten -- 0.4372 0.0000 0.0228 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.09 0.00 0.00 0.00 -0.12 0.13 0.02 0.00 2 13 0.00 0.09 0.00 0.00 0.00 0.12 -0.13 0.03 0.00 3 35 0.41 -0.15 0.00 0.00 0.00 0.31 0.29 -0.06 0.00 4 35 -0.41 -0.15 0.00 0.00 0.00 -0.31 -0.29 -0.06 0.00 5 17 -0.37 -0.11 0.00 0.00 0.00 -0.61 0.55 0.25 0.00 6 17 0.00 0.39 0.00 0.12 0.00 0.00 0.00 -0.15 -0.08 7 17 0.00 0.39 0.00 -0.12 0.00 0.00 0.00 -0.15 0.08 8 17 0.37 -0.11 0.00 0.00 0.00 0.61 -0.55 0.25 0.00 4 5 6 A A A Frequencies -- 98.9664 103.1770 120.5366 Red. masses -- 41.9954 37.9302 38.6313 Frc consts -- 0.2423 0.2379 0.3307 IR Inten -- 0.1745 2.7428 12.9098 Atom AN X Y Z X Y Z X Y Z 1 13 -0.15 0.36 0.00 0.00 0.00 -0.25 -0.28 0.01 0.00 2 13 -0.15 -0.36 0.00 0.00 0.00 -0.25 -0.28 -0.01 0.00 3 35 0.30 0.15 0.00 0.00 0.00 0.21 0.06 -0.23 0.00 4 35 0.30 -0.14 0.00 0.00 0.00 0.21 0.06 0.23 0.00 5 17 -0.38 0.25 0.00 0.00 0.00 0.03 0.37 0.38 0.00 6 17 -0.17 0.00 0.00 0.00 0.54 -0.32 -0.29 0.00 0.00 7 17 -0.17 0.00 0.00 0.00 -0.54 -0.32 -0.29 0.00 0.00 8 17 -0.38 -0.25 0.00 0.00 0.00 0.03 0.37 -0.38 0.00 7 8 9 A A A Frequencies -- 122.6549 156.7839 158.4347 Red. masses -- 34.1955 31.3221 41.2649 Frc consts -- 0.3031 0.4536 0.6103 IR Inten -- 5.9958 0.0005 5.1446 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.25 0.00 0.00 0.53 0.06 0.15 -0.01 2 13 0.00 0.00 -0.25 0.00 0.00 -0.53 -0.06 0.15 0.01 3 35 0.00 0.00 0.05 0.00 0.00 -0.09 0.17 0.21 0.00 4 35 0.00 0.00 0.05 0.00 0.00 0.09 -0.17 0.22 0.00 5 17 0.00 0.00 0.43 0.00 0.00 -0.26 -0.30 -0.05 0.00 6 17 0.00 -0.36 -0.35 -0.38 -0.01 0.00 0.00 -0.55 -0.02 7 17 0.00 0.36 -0.35 0.38 0.00 0.00 0.00 -0.55 0.02 8 17 0.00 0.00 0.43 0.00 0.00 0.26 0.30 -0.05 0.00 10 11 12 A A A Frequencies -- 193.9200 263.8573 278.8754 Red. masses -- 35.0502 31.0095 38.2992 Frc consts -- 0.7766 1.2720 1.7549 IR Inten -- 1.5807 0.0034 25.4539 Atom AN X Y Z X Y Z X Y Z 1 13 -0.39 0.18 0.00 0.00 0.00 0.50 -0.10 0.18 0.00 2 13 0.39 0.18 0.00 0.00 0.00 -0.50 -0.10 -0.18 0.00 3 35 -0.02 -0.18 0.00 0.00 0.00 0.01 -0.11 -0.19 0.00 4 35 0.02 -0.18 0.00 0.00 0.00 -0.01 -0.11 0.19 0.00 5 17 -0.14 0.42 0.00 0.00 0.00 0.04 -0.20 0.32 0.00 6 17 0.00 -0.14 0.27 0.50 0.00 0.00 0.52 0.00 0.00 7 17 0.00 -0.14 -0.27 -0.50 0.00 0.00 0.51 0.00 0.00 8 17 0.14 0.42 0.00 0.00 0.00 -0.04 -0.20 -0.32 0.00 13 14 15 A A A Frequencies -- 308.6811 413.1781 419.9674 Red. masses -- 36.3714 29.3581 30.2073 Frc consts -- 2.0419 2.9529 3.1390 IR Inten -- 2.2076 149.0911 410.9927 Atom AN X Y Z X Y Z X Y Z 1 13 -0.05 -0.13 0.00 -0.01 0.00 0.59 0.60 0.23 0.01 2 13 0.05 -0.13 0.00 -0.01 0.00 0.59 0.60 -0.22 0.01 3 35 0.07 0.12 0.00 0.00 0.00 -0.02 -0.08 -0.12 0.00 4 35 -0.07 0.12 0.00 0.00 0.00 -0.02 -0.08 0.12 0.00 5 17 0.15 -0.20 0.00 0.00 0.00 -0.04 -0.09 0.12 0.00 6 17 0.00 0.04 0.63 0.00 0.00 -0.38 -0.21 0.00 0.00 7 17 0.00 0.04 -0.63 0.00 0.00 -0.38 -0.21 0.00 0.00 8 17 -0.15 -0.20 0.00 0.00 0.00 -0.04 -0.09 -0.12 0.00 16 17 18 A A A Frequencies -- 461.1622 570.1919 582.2259 Red. masses -- 29.5959 29.4402 29.3166 Frc consts -- 3.7084 5.6394 5.8553 IR Inten -- 34.6521 32.4482 277.5723 Atom AN X Y Z X Y Z X Y Z 1 13 0.61 0.25 0.00 -0.14 0.58 0.00 -0.19 0.59 0.00 2 13 -0.61 0.25 0.00 -0.15 -0.60 0.00 0.19 0.57 0.00 3 35 -0.07 -0.11 0.00 -0.03 -0.06 0.00 -0.03 -0.05 0.00 4 35 0.07 -0.11 0.00 -0.03 0.06 0.00 0.02 -0.05 0.00 5 17 -0.07 0.08 0.00 0.16 -0.31 0.00 0.17 -0.32 0.00 6 17 0.00 -0.02 0.19 0.01 0.00 0.00 0.00 -0.02 -0.03 7 17 0.00 -0.02 -0.19 0.01 0.00 0.00 0.00 -0.02 0.03 8 17 0.07 0.08 0.00 0.17 0.32 0.00 -0.16 -0.31 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 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 -- 3353.395587186.237709217.39492 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02583 0.01205 0.00940 Rotational constants (GHZ): 0.53818 0.25114 0.19580 Zero-point vibrational energy 26313.8 (Joules/Mol) 6.28915 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.78 73.27 113.03 142.39 148.45 (Kelvin) 173.43 176.47 225.58 227.95 279.01 379.63 401.24 444.12 594.47 604.24 663.51 820.38 837.69 Zero-point correction= 0.010022 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.034139 Sum of electronic and zero-point Energies= -2352.406244 Sum of electronic and thermal Energies= -2352.393700 Sum of electronic and thermal Enthalpies= -2352.392756 Sum of electronic and thermal Free Energies= -2352.450405 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.763 121.333 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.762 Vibrational 12.383 30.801 44.105 Vibration 1 0.593 1.986 6.931 Vibration 2 0.595 1.977 4.781 Vibration 3 0.600 1.964 3.927 Vibration 4 0.604 1.950 3.475 Vibration 5 0.605 1.947 3.393 Vibration 6 0.609 1.932 3.092 Vibration 7 0.610 1.930 3.058 Vibration 8 0.620 1.895 2.588 Vibration 9 0.621 1.893 2.568 Vibration 10 0.635 1.848 2.190 Vibration 11 0.670 1.739 1.636 Vibration 12 0.679 1.713 1.541 Vibration 13 0.698 1.657 1.369 Vibration 14 0.777 1.442 0.915 Vibration 15 0.783 1.427 0.892 Vibration 16 0.819 1.336 0.763 Vibration 17 0.926 1.096 0.504 Vibration 18 0.939 1.070 0.481 Q Log10(Q) Ln(Q) Total Bot 0.504199D+16 15.702602 36.156577 Total V=0 0.205387D+21 20.312573 46.771427 Vib (Bot) 0.364578D+01 0.561791 1.293571 Vib (Bot) 1 0.120278D+02 1.080186 2.487220 Vib (Bot) 2 0.405911D+01 0.608431 1.400963 Vib (Bot) 3 0.262201D+01 0.418634 0.963941 Vib (Bot) 4 0.207412D+01 0.316835 0.729539 Vib (Bot) 5 0.198784D+01 0.298382 0.687050 Vib (Bot) 6 0.169519D+01 0.229218 0.527793 Vib (Bot) 7 0.166508D+01 0.221436 0.509874 Vib (Bot) 8 0.129072D+01 0.110831 0.255198 Vib (Bot) 9 0.127663D+01 0.106065 0.244224 Vib (Bot) 10 0.103059D+01 0.013087 0.030134 Vib (Bot) 11 0.734719D+00 -0.133879 -0.308267 Vib (Bot) 12 0.689827D+00 -0.161260 -0.371315 Vib (Bot) 13 0.613052D+00 -0.212503 -0.489306 Vib (Bot) 14 0.427178D+00 -0.369391 -0.850554 Vib (Bot) 15 0.418113D+00 -0.378706 -0.872004 Vib (Bot) 16 0.368470D+00 -0.433598 -0.998396 Vib (Bot) 17 0.269867D+00 -0.568849 -1.309824 Vib (Bot) 18 0.261140D+00 -0.583127 -1.342700 Vib (V=0) 0.148512D+06 5.171761 11.908420 Vib (V=0) 1 0.125382D+02 1.098234 2.528778 Vib (V=0) 2 0.458979D+01 0.661793 1.523834 Vib (V=0) 3 0.316926D+01 0.500958 1.153498 Vib (V=0) 4 0.263354D+01 0.420540 0.968329 Vib (V=0) 5 0.254976D+01 0.406499 0.936000 Vib (V=0) 6 0.226739D+01 0.355526 0.818629 Vib (V=0) 7 0.223853D+01 0.349964 0.805821 Vib (V=0) 8 0.188418D+01 0.275122 0.633492 Vib (V=0) 9 0.187105D+01 0.272086 0.626501 Vib (V=0) 10 0.164548D+01 0.216292 0.498031 Vib (V=0) 11 0.138871D+01 0.142613 0.328378 Vib (V=0) 12 0.135197D+01 0.130969 0.301566 Vib (V=0) 13 0.129110D+01 0.110958 0.255491 Vib (V=0) 14 0.115763D+01 0.063571 0.146377 Vib (V=0) 15 0.115178D+01 0.061370 0.141309 Vib (V=0) 16 0.112110D+01 0.049646 0.114314 Vib (V=0) 17 0.106818D+01 0.028644 0.065956 Vib (V=0) 18 0.106409D+01 0.026977 0.062117 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.533511D+07 6.727144 15.489821 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000030715 -0.000092421 -0.000031810 2 13 -0.000018240 0.000091352 -0.000071334 3 35 -0.000001176 0.000019568 -0.000016002 4 35 -0.000001209 -0.000002953 0.000016030 5 17 0.000006622 0.000043123 -0.000011794 6 17 -0.000035937 0.000019222 0.000046768 7 17 0.000037224 0.000005838 0.000043999 8 17 0.000043431 -0.000083730 0.000024142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092421 RMS 0.000042767 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 --- 0.00059 0.00471 0.01112 0.01631 0.01664 Eigenvalues --- 0.01969 0.02235 0.03007 0.03879 0.05398 Eigenvalues --- 0.08366 0.11797 0.13755 0.19260 0.23343 Eigenvalues --- 0.26911 0.37772 0.39079 Angle between quadratic step and forces= 68.40 degrees. Linear search not attempted -- first point. TrRot= -0.000045 -0.000057 0.000033 0.000001 -0.000010 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.06744 -0.00003 0.00000 -0.00030 -0.00034 3.06710 Y1 0.87016 -0.00009 0.00000 -0.00092 -0.00097 0.86919 Z1 -0.00098 -0.00003 0.00000 0.00064 0.00070 -0.00028 X2 -3.06687 -0.00002 0.00000 0.00033 0.00029 -3.06658 Y2 0.86984 0.00009 0.00000 0.00049 0.00043 0.87026 Z2 0.00153 -0.00007 0.00000 -0.00113 -0.00113 0.00040 X3 5.22045 0.00000 0.00000 0.00168 0.00164 5.22209 Y3 -2.85043 0.00002 0.00000 0.00045 0.00040 -2.85003 Z3 -0.00020 -0.00002 0.00000 -0.00086 -0.00077 -0.00097 X4 -5.22218 0.00000 0.00000 -0.00066 -0.00070 -5.22289 Y4 -2.84910 0.00000 0.00000 0.00097 0.00091 -2.84819 Z4 -0.00009 0.00002 0.00000 0.00029 0.00027 0.00019 X5 4.95255 0.00001 0.00000 -0.00226 -0.00231 4.95024 Y5 4.34869 0.00004 0.00000 0.00052 0.00046 4.34916 Z5 0.00032 -0.00001 0.00000 -0.00047 -0.00038 -0.00006 X6 0.00141 -0.00004 0.00000 -0.00074 -0.00082 0.00059 Y6 0.85154 0.00002 0.00000 -0.00040 -0.00046 0.85108 Z6 3.07432 0.00005 0.00000 0.00044 0.00047 3.07479 X7 -0.00093 0.00004 0.00000 0.00086 0.00085 -0.00008 Y7 0.85300 0.00001 0.00000 -0.00111 -0.00117 0.85183 Z7 -3.07482 0.00004 0.00000 0.00012 0.00015 -3.07467 X8 -4.94990 0.00004 0.00000 0.00146 0.00141 -4.94849 Y8 4.35050 -0.00008 0.00000 0.00046 0.00039 4.35090 Z8 0.00034 0.00002 0.00000 0.00071 0.00069 0.00103 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.002312 0.001800 NO RMS Displacement 0.000900 0.001200 YES Predicted change in Energy=-1.702783D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-132-1-1\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\17-May-2018 \0\\# freq b3lyp/gen geom=connectivity gfinput pseudo=read\\Title Card Required\\0,1\Al,1.623219,0.460467,-0.000517\Al,-1.622916,0.460297,0. 000807\Br,2.762543,-1.508381,-0.000104\Br,-2.763461,-1.507678,-0.00004 5\Cl,2.620776,2.301229,0.000169\Cl,0.000748,0.450616,1.626859\Cl,-0.00 0492,0.451386,-1.627124\Cl,-2.619375,2.302187,0.000182\\Version=ES64L- G09RevD.01\State=1-A\HF=-2352.4162666\RMSD=5.017e-09\RMSF=4.277e-05\Ze roPoint=0.0100224\Thermal=0.0225667\Dipole=0.0002867,0.0663424,0.00095 39\DipoleDeriv=2.2749939,-0.0184975,0.0000379,-0.0287506,1.8901832,-0. 0000152,-0.0001368,0.000005,1.3035931,2.2749311,0.0187296,-0.0000389,0 .0290938,1.890174,-0.0000244,-0.000204,-0.0001066,1.3036147,-0.5400687 ,0.2134518,0.0000095,0.3061985,-0.7191242,-0.0000056,-0.0000583,0.0001 494,-0.2897622,-0.5402674,-0.2136662,-0.0000001,-0.3062751,-0.7187994, -0.0000473,-0.0000963,-0.0002193,-0.2896672,-0.5823892,-0.2338337,-0.0 000309,-0.3108087,-0.8582788,-0.0000849,-0.0000993,-0.0002381,-0.31155 69,-1.1526038,0.0001377,-0.0000162,-0.0000553,-0.3126922,-0.0087697,0. 0003199,-0.0191068,-0.7021154,-1.1524339,0.0001766,-0.0000039,-0.00006 49,-0.3128164,0.0089879,0.0003161,0.0192865,-0.7024025,-0.5821619,0.23 35016,0.0000426,0.3106623,-0.8586463,-0.0000408,-0.0000412,0.0002298,- 0.3117036\Polar=117.729076,0.0105103,118.5476282,0.0154241,-0.0002144, 78.1318453\PG=C01 [X(Al2Br2Cl4)]\NImag=0\\0.15608417,0.01198749,0.2388 5053,-0.00003564,0.00001509,0.07911664,-0.02301986,0.00010463,0.000022 54,0.15603344,-0.00010651,0.00563292,-0.00000725,-0.01168401,0.2386699 1,0.00001771,-0.00000784,0.03627443,0.00012102,-0.00001130,0.07915482, -0.03657204,0.04988734,-0.00001000,0.00275173,0.00003457,0.00000113,0. 04175049,0.04838710,-0.09635692,0.00001569,-0.00243688,-0.00123556,-0. 00000093,-0.05619967,0.10473586,-0.00001047,0.00001775,-0.00801828,-0. 00000156,0.00000019,-0.00401035,0.00000232,-0.00001121,0.00665120,0.00 275260,-0.00003519,-0.00000121,-0.03665176,-0.04996264,-0.00002272,-0. 00052504,0.00042810,0.00000002,0.04182735,0.00243511,-0.00123487,0.000 00086,-0.04846577,-0.09635136,-0.00003838,-0.00042749,0.00081585,-0.00 000010,0.05627175,0.10471690,-0.00000056,0.00000054,-0.00400928,-0.000 02103,-0.00003740,-0.00801259,-0.00000016,0.00000029,0.00041962,0.0000 1939,0.00003395,0.00664309,-0.04292277,-0.06201381,-0.00002303,0.00314 409,0.00003307,-0.00000034,0.00204753,0.00203661,-0.00000007,-0.000590 77,-0.00052279,-0.00000012,0.04856830,-0.06079234,-0.12660072,-0.00004 209,0.00259094,-0.00156780,0.00000145,-0.00151397,-0.00705487,-0.00000 103,-0.00049914,-0.00008607,-0.00000021,0.06882039,0.13529820,-0.00002 287,-0.00004384,-0.00902678,-0.00000155,0.00000100,-0.00459021,-0.0000 0052,-0.00000048,0.00251201,0.00000006,-0.00000016,0.00060561,0.000020 61,0.00003984,0.00790855,-0.02974151,0.00004862,0.01435104,-0.02979507 ,-0.00005181,-0.01438081,-0.00443733,0.00363546,0.00485961,-0.00442840 ,-0.00362101,-0.00484980,-0.00478909,-0.00405273,0.00537538,0.07021964 ,0.00033519,-0.00935153,-0.00019110,-0.00033534,-0.00935805,-0.0001857 8,0.00386426,-0.00041109,-0.00254473,-0.00385386,-0.00040317,-0.002537 60,-0.00443473,-0.00053227,0.00294196,-0.00000886,0.01671127,0.0245388 4,0.00019580,-0.04490874,-0.02456685,0.00019551,-0.04490216,0.00200118 ,-0.00058437,0.00091826,-0.00199093,-0.00057753,0.00092352,0.00237671, 0.00079272,0.00102134,0.00002356,-0.00062367,0.10661874,-0.02972365,0. 00005523,-0.01430415,-0.02968119,-0.00005886,0.01428814,-0.00442517,0. 00362624,-0.00484985,-0.00443044,-0.00362869,0.00485269,-0.00478404,-0 .00404416,-0.00537089,0.00775262,0.00000110,-0.00000914,0.07008358,0.0 0034731,-0.00937072,0.00020981,-0.00034675,-0.00936289,0.00020360,0.00 385548,-0.00040666,0.00253912,-0.00385669,-0.00040710,0.00254063,-0.00 442880,-0.00052725,-0.00293873,0.00000098,0.00387702,-0.00018984,-0.00 001090,0.01673405,-0.02448583,-0.00017847,-0.04483707,0.02446914,-0.00 017843,-0.04485706,-0.00199381,0.00058102,0.00092153,0.00199582,0.0005 8211,0.00091923,-0.00237379,-0.00079053,0.00102330,-0.00000861,0.00020 103,-0.02069497,0.00001242,0.00058151,0.10650770,0.00314305,-0.0000343 2,0.00000045,-0.04278139,0.06179619,-0.00002413,-0.00059018,0.00052304 ,0.,0.00204646,-0.00204110,-0.00000042,-0.00067325,-0.00050899,-0.0000 0022,-0.00478087,0.00443225,-0.00237338,-0.00479172,0.00443937,0.00238 465,0.04842790,-0.00259335,-0.00156868,-0.00000101,0.06057320,-0.12642 715,0.00003918,0.00049948,-0.00008660,0.,0.00150768,-0.00705018,-0.000 00020,0.00051006,0.00107079,0.00000041,0.00404934,-0.00053216,0.000791 38,0.00406003,-0.00053644,-0.00079825,-0.06860644,0.13513041,-0.000001 19,0.00000098,-0.00459091,-0.00002172,0.00003767,-0.00905689,-0.000000 15,-0.00000003,0.00060599,-0.00000044,-0.00000074,0.00251079,0.0000000 3,-0.00000016,0.00054618,-0.00537038,0.00293990,0.00102400,0.00538078, -0.00294610,0.00101733,0.00001306,-0.00003153,0.00794351\\0.00003072,0 .00009242,0.00003181,0.00001824,-0.00009135,0.00007133,0.00000118,-0.0 0001957,0.00001600,0.00000121,0.00000295,-0.00001603,-0.00000662,-0.00 004312,0.00001179,0.00003594,-0.00001922,-0.00004677,-0.00003722,-0.00 000584,-0.00004400,-0.00004343,0.00008373,-0.00002414\\\@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 4 minutes 39.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu May 17 17:32:30 2018.