Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1412. 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: EM64W-G09RevD.01 13-Apr-2013 15-Oct-2013 ****************************************** Default route: MaxDisk=10GB ------------------------------------------------------ # 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; -------------------------------------- msm11 - al2cl4br2 molecule 4 frequency -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.2746 0.5219 0.19238 Al -1.98543 -0.23819 0.24295 Cl -0.31287 0.0543 1.79502 Cl -2.56217 -2.2497 0.19894 Br 2.82228 -1.1448 0.11802 Cl 1.8392 2.5336 0.33695 Br -0.40921 0.24132 -1.61438 Cl -3.38867 1.30494 0.41695 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 1.274602 0.521901 0.192377 2 13 0 -1.985433 -0.238191 0.242945 3 17 0 -0.312865 0.054302 1.795016 4 17 0 -2.562171 -2.249695 0.198935 5 35 0 2.822279 -1.144796 0.118017 6 17 0 1.839204 2.533596 0.336945 7 35 0 -0.409213 0.241320 -1.614377 8 17 0 -3.388670 1.304941 0.416952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347854 0.000000 3 Cl 2.303726 2.300426 0.000000 4 Cl 4.733140 2.093015 3.593780 0.000000 5 Br 2.275678 4.894041 3.752238 5.497240 0.000000 6 Cl 2.094419 4.724350 3.592251 6.501617 3.813782 7 Br 2.485622 2.482750 3.415878 3.758788 3.919827 8 Cl 4.733888 2.092990 3.594960 3.655963 6.683297 6 7 8 6 Cl 0.000000 7 Br 3.757335 0.000000 8 Cl 5.370909 3.759621 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 -1.274602 0.521901 -0.192377 2 13 0 1.985433 -0.238191 -0.242945 3 17 0 0.312865 0.054302 -1.795016 4 17 0 2.562171 -2.249695 -0.198935 5 35 0 -2.822279 -1.144796 -0.118017 6 17 0 -1.839204 2.533596 -0.336945 7 35 0 0.409213 0.241320 1.614377 8 17 0 3.388670 1.304941 -0.416952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550553 0.2691474 0.2381556 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 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 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 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 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 790.8217638825 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-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) = -2352.41109933 A.U. after 12 cycles NFock= 12 Conv=0.68D-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= 693 LenP2D= 4115. 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=31161980. 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= 9.44D+01 2.95D+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= 1.01D+01 6.94D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.43D-01 6.65D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.23D-03 1.16D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 5.39D-06 4.36D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.03D-08 1.64D-05. 4 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.32D-11 5.33D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.65D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 106.03 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 -- -101.59200-101.53750-101.53707-101.53697 -56.16140 Alpha occ. eigenvalues -- -56.16106 -9.52768 -9.47126 -9.47084 -9.47075 Alpha occ. eigenvalues -- -7.28580 -7.28471 -7.28134 -7.23090 -7.23047 Alpha occ. eigenvalues -- -7.23038 -7.22621 -7.22601 -7.22579 -7.22570 Alpha occ. eigenvalues -- -7.22559 -7.22550 -4.25042 -4.24904 -2.80435 Alpha occ. eigenvalues -- -2.80360 -2.80322 -2.80232 -2.80176 -2.80027 Alpha occ. eigenvalues -- -0.90109 -0.84316 -0.83838 -0.83120 -0.82859 Alpha occ. eigenvalues -- -0.77972 -0.50593 -0.49660 -0.44599 -0.43212 Alpha occ. eigenvalues -- -0.42674 -0.40576 -0.39824 -0.39201 -0.38529 Alpha occ. eigenvalues -- -0.36604 -0.35884 -0.35620 -0.35052 -0.34867 Alpha occ. eigenvalues -- -0.34402 -0.33879 -0.32220 -0.31884 Alpha virt. eigenvalues -- -0.06709 -0.05431 -0.03099 0.01311 0.01844 Alpha virt. eigenvalues -- 0.02907 0.02972 0.04920 0.08646 0.11694 Alpha virt. eigenvalues -- 0.13434 0.14709 0.15638 0.17578 0.18225 Alpha virt. eigenvalues -- 0.20599 0.29662 0.32482 0.33239 0.33571 Alpha virt. eigenvalues -- 0.33707 0.34489 0.36734 0.39382 0.39704 Alpha virt. eigenvalues -- 0.43021 0.43556 0.44025 0.46705 0.47138 Alpha virt. eigenvalues -- 0.49451 0.50937 0.51702 0.53547 0.53893 Alpha virt. eigenvalues -- 0.56054 0.57061 0.58873 0.59654 0.60945 Alpha virt. eigenvalues -- 0.61461 0.62793 0.64017 0.64563 0.65289 Alpha virt. eigenvalues -- 0.66662 0.68792 0.74488 0.81031 0.82823 Alpha virt. eigenvalues -- 0.83894 0.85057 0.85182 0.85419 0.85527 Alpha virt. eigenvalues -- 0.85964 0.87229 0.91800 0.92487 0.93950 Alpha virt. eigenvalues -- 0.96237 0.97551 1.00940 1.05258 1.09476 Alpha virt. eigenvalues -- 1.23094 1.24781 1.27600 19.27188 19.58456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.308512 -0.041199 0.191190 -0.004024 0.443724 0.413453 2 Al -0.041199 11.287658 0.196847 0.417736 -0.002383 -0.004826 3 Cl 0.191190 0.196847 16.896650 -0.018458 -0.018358 -0.018469 4 Cl -0.004024 0.417736 -0.018458 16.823021 0.000021 -0.000002 5 Br 0.443724 -0.002383 -0.018358 0.000021 6.761982 -0.017198 6 Cl 0.413453 -0.004826 -0.018469 -0.000002 -0.017198 16.829529 7 Br 0.217069 0.220068 -0.048827 -0.017894 -0.017982 -0.017849 8 Cl -0.004095 0.418381 -0.018313 -0.017327 -0.000002 0.000043 7 8 1 Al 0.217069 -0.004095 2 Al 0.220068 0.418381 3 Cl -0.048827 -0.018313 4 Cl -0.017894 -0.017327 5 Br -0.017982 -0.000002 6 Cl -0.017849 0.000043 7 Br 6.802522 -0.017777 8 Cl -0.017777 16.823027 Mulliken charges: 1 1 Al 0.475370 2 Al 0.507719 3 Cl -0.162263 4 Cl -0.183073 5 Br -0.149803 6 Cl -0.184681 7 Br -0.119332 8 Cl -0.183938 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.475370 2 Al 0.507719 3 Cl -0.162263 4 Cl -0.183073 5 Br -0.149803 6 Cl -0.184681 7 Br -0.119332 8 Cl -0.183938 APT charges: 1 1 Al 1.824311 2 Al 1.845871 3 Cl -0.721275 4 Cl -0.578835 5 Br -0.524755 6 Cl -0.589976 7 Br -0.673049 8 Cl -0.582294 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.824311 2 Al 1.845871 3 Cl -0.721275 4 Cl -0.578835 5 Br -0.524755 6 Cl -0.589976 7 Br -0.673049 8 Cl -0.582294 Electronic spatial extent (au): = 3152.4811 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1113 Y= 0.0676 Z= -0.0457 Tot= 0.1380 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2343 YY= -114.3347 ZZ= -103.5527 XY= 0.2125 XZ= 0.2947 YZ= 0.5663 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8604 YY= -2.9608 ZZ= 7.8212 XY= 0.2125 XZ= 0.2947 YZ= 0.5663 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.4383 YYY= -34.6414 ZZZ= 48.6199 XYY= -30.2283 XXY= -11.2556 XXZ= 21.1693 XZZ= -26.3899 YZZ= -10.2308 YYZ= 19.2174 XYZ= -0.1743 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.3329 YYYY= -1300.7250 ZZZZ= -635.5762 XXXY= 117.5507 XXXZ= 41.6880 YYYX= 138.7861 YYYZ= 17.5157 ZZZX= 32.4204 ZZZY= 18.7286 XXYY= -733.9483 XXZZ= -583.4202 YYZZ= -327.3844 XXYZ= 8.2388 YYXZ= 10.7841 ZZXY= 33.8501 N-N= 7.908217638825D+02 E-N=-7.165698231090D+03 KE= 2.329887382171D+03 Exact polarizability: 123.039 2.394 110.447 -0.772 -1.204 84.616 Approx polarizability: 152.630 8.939 156.804 -0.658 -1.667 122.546 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 --- -2.5044 0.0017 0.0019 0.0021 1.4635 3.1273 Low frequencies --- 17.1746 55.9651 80.0668 Diagonal vibrational polarizability: 100.2325230 70.2782780 44.6754634 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 -- 17.1711 55.9649 80.0667 Red. masses -- 42.7386 41.0643 42.8201 Frc consts -- 0.0074 0.0758 0.1617 IR Inten -- 0.3969 0.0400 0.1258 Atom AN X Y Z X Y Z X Y Z 1 13 0.03 -0.07 -0.02 -0.01 -0.02 0.14 0.10 0.15 -0.03 2 13 0.06 0.03 0.00 -0.01 -0.01 0.01 -0.25 -0.03 -0.01 3 17 -0.03 -0.38 0.02 -0.09 -0.11 0.09 -0.10 -0.02 -0.11 4 17 0.52 0.17 0.04 0.02 0.01 0.47 -0.35 -0.05 0.06 5 35 -0.26 0.20 0.04 -0.04 -0.02 -0.35 0.39 -0.10 0.02 6 17 0.37 0.02 -0.10 0.01 0.01 0.52 0.46 0.25 -0.06 7 35 -0.02 -0.26 0.01 0.09 0.08 0.07 -0.13 -0.10 0.09 8 17 -0.30 0.35 -0.05 -0.05 -0.03 -0.56 -0.49 0.17 -0.12 4 5 6 A A A Frequencies -- 92.2056 106.8523 109.6726 Red. masses -- 44.9921 36.5712 43.3240 Frc consts -- 0.2254 0.2460 0.3070 IR Inten -- 0.5437 0.0146 5.1620 Atom AN X Y Z X Y Z X Y Z 1 13 -0.01 0.13 -0.13 -0.01 0.32 0.00 0.03 0.04 0.27 2 13 0.06 0.07 -0.02 -0.06 -0.35 0.02 0.02 0.02 0.14 3 17 0.15 0.46 -0.10 -0.09 -0.18 0.06 0.00 0.14 0.31 4 17 0.08 0.09 0.49 0.47 -0.21 -0.07 -0.06 -0.01 -0.26 5 35 0.07 0.08 0.18 0.23 0.14 -0.03 0.00 0.06 -0.14 6 17 -0.25 0.07 -0.09 -0.48 0.20 0.06 -0.19 -0.08 -0.57 7 35 -0.16 -0.39 -0.11 -0.04 0.03 -0.03 0.10 -0.11 0.40 8 17 0.18 -0.07 -0.33 -0.27 -0.17 0.07 -0.02 0.01 -0.37 7 8 9 A A A Frequencies -- 121.1748 148.9352 154.2883 Red. masses -- 41.4889 35.4340 36.7790 Frc consts -- 0.3589 0.4631 0.5158 IR Inten -- 7.5286 5.1492 6.2869 Atom AN X Y Z X Y Z X Y Z 1 13 0.22 -0.07 -0.01 0.21 -0.14 -0.40 -0.03 -0.13 -0.02 2 13 0.08 -0.07 -0.10 0.15 -0.01 0.39 -0.05 -0.33 0.05 3 17 0.13 -0.02 -0.14 0.44 -0.13 -0.03 0.19 0.62 -0.03 4 17 -0.39 -0.20 0.25 -0.11 -0.10 -0.28 0.29 -0.27 0.03 5 35 -0.02 0.18 -0.02 0.02 0.12 0.08 -0.16 -0.10 0.03 6 17 -0.34 -0.24 -0.02 -0.09 -0.20 0.26 0.22 -0.07 -0.04 7 35 0.34 -0.09 -0.07 -0.23 0.07 0.07 0.05 0.16 0.00 8 17 -0.35 0.35 0.21 -0.05 0.11 -0.28 -0.40 -0.06 -0.05 10 11 12 A A A Frequencies -- 185.7793 211.3188 257.2083 Red. masses -- 35.9565 33.2806 39.7446 Frc consts -- 0.7312 0.8756 1.5492 IR Inten -- 0.9069 20.9589 9.5917 Atom AN X Y Z X Y Z X Y Z 1 13 -0.30 0.21 -0.02 0.14 -0.07 0.63 0.13 -0.21 0.10 2 13 0.39 -0.06 0.25 0.24 -0.09 -0.53 -0.18 0.06 0.41 3 17 0.10 -0.05 0.47 0.15 0.00 0.13 -0.28 0.13 0.48 4 17 -0.15 -0.26 -0.04 -0.01 -0.19 0.01 -0.02 0.17 -0.03 5 35 -0.07 -0.17 0.00 0.05 0.07 -0.01 0.15 0.17 -0.03 6 17 0.01 0.36 -0.03 0.05 -0.17 -0.01 0.13 -0.40 -0.03 7 35 0.05 -0.04 -0.22 -0.29 0.07 -0.07 0.00 -0.01 -0.33 8 17 0.02 0.30 -0.08 0.06 0.17 -0.02 -0.11 -0.15 -0.01 13 14 15 A A A Frequencies -- 289.0322 384.6109 423.8239 Red. masses -- 34.0433 29.9341 30.3865 Frc consts -- 1.6756 2.6089 3.2159 IR Inten -- 48.2411 153.0425 274.6711 Atom AN X Y Z X Y Z X Y Z 1 13 -0.04 0.10 0.30 0.22 0.08 0.56 0.86 0.12 -0.15 2 13 -0.38 0.08 -0.07 0.05 0.02 0.59 0.15 -0.05 -0.12 3 17 0.64 -0.15 0.12 -0.07 -0.02 -0.48 -0.15 0.03 0.19 4 17 -0.08 0.34 -0.05 0.02 -0.06 -0.05 -0.04 0.14 0.01 5 35 -0.06 -0.06 0.01 -0.06 -0.06 -0.02 -0.14 -0.14 0.01 6 17 -0.05 0.14 0.00 -0.04 0.09 -0.05 -0.09 0.19 -0.01 7 35 0.07 -0.03 -0.11 -0.02 -0.01 -0.10 -0.04 0.00 -0.01 8 17 -0.22 -0.28 -0.01 0.05 0.04 -0.05 -0.09 -0.10 0.02 16 17 18 A A A Frequencies -- 492.9662 574.1973 614.2821 Red. masses -- 29.9214 29.4079 29.1097 Frc consts -- 4.2842 5.7126 6.4718 IR Inten -- 107.1073 121.7929 197.1476 Atom AN X Y Z X Y Z X Y Z 1 13 -0.24 -0.07 0.05 -0.04 0.85 -0.05 0.00 0.09 -0.01 2 13 0.75 -0.17 0.01 0.03 -0.09 0.01 0.19 0.83 -0.05 3 17 -0.05 0.01 -0.12 0.00 -0.02 -0.02 0.00 -0.01 0.00 4 17 -0.13 0.38 -0.01 -0.02 0.06 0.00 0.09 -0.35 0.01 5 35 0.04 0.04 0.00 -0.06 -0.07 0.00 -0.01 -0.01 0.00 6 17 0.01 -0.01 0.00 0.13 -0.48 0.03 0.01 -0.05 0.00 7 35 -0.01 0.01 0.03 0.00 -0.01 0.01 0.00 -0.01 0.00 8 17 -0.29 -0.29 0.03 0.01 0.02 0.00 -0.24 -0.27 0.03 ------------------- - 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 35 and mass 78.91834 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 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3251.461846705.399777577.99044 X 0.99971 -0.02337 -0.00575 Y 0.02328 0.99962 -0.01500 Z 0.00610 0.01487 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02664 0.01292 0.01143 Rotational constants (GHZ): 0.55506 0.26915 0.23816 Zero-point vibrational energy 25836.6 (Joules/Mol) 6.17511 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.71 80.52 115.20 132.66 153.74 (Kelvin) 157.79 174.34 214.28 221.99 267.29 304.04 370.06 415.85 553.37 609.79 709.27 826.14 883.81 Zero-point correction= 0.009841 (Hartree/Particle) Thermal correction to Energy= 0.022543 Thermal correction to Enthalpy= 0.023487 Thermal correction to Gibbs Free Energy= -0.034438 Sum of electronic and zero-point Energies= -2352.401259 Sum of electronic and thermal Energies= -2352.388556 Sum of electronic and thermal Enthalpies= -2352.387612 Sum of electronic and thermal Free Energies= -2352.445538 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.146 36.862 121.915 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.468 Vibrational 12.369 30.901 44.980 Vibration 1 0.593 1.986 6.937 Vibration 2 0.596 1.975 4.595 Vibration 3 0.600 1.963 3.889 Vibration 4 0.602 1.955 3.613 Vibration 5 0.606 1.944 3.325 Vibration 6 0.606 1.941 3.275 Vibration 7 0.609 1.932 3.082 Vibration 8 0.618 1.904 2.686 Vibration 9 0.620 1.898 2.619 Vibration 10 0.632 1.859 2.270 Vibration 11 0.643 1.824 2.032 Vibration 12 0.667 1.751 1.681 Vibration 13 0.686 1.694 1.480 Vibration 14 0.754 1.503 1.021 Vibration 15 0.786 1.418 0.879 Vibration 16 0.849 1.266 0.676 Vibration 17 0.931 1.087 0.496 Vibration 18 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.692512D+16 15.840427 36.473931 Total V=0 0.232706D+21 20.366807 46.896306 Vib (Bot) 0.580610D+01 0.763884 1.758908 Vib (Bot) 1 0.120648D+02 1.081520 2.490291 Vib (Bot) 2 0.369154D+01 0.567207 1.306043 Vib (Bot) 3 0.257212D+01 0.410292 0.944732 Vib (Bot) 4 0.222899D+01 0.348108 0.801547 Vib (Bot) 5 0.191804D+01 0.282858 0.651304 Vib (Bot) 6 0.186761D+01 0.271287 0.624661 Vib (Bot) 7 0.168601D+01 0.226860 0.522363 Vib (Bot) 8 0.136187D+01 0.134137 0.308862 Vib (Bot) 9 0.131257D+01 0.118124 0.271990 Vib (Bot) 10 0.107894D+01 0.032997 0.075978 Vib (Bot) 11 0.939391D+00 -0.027154 -0.062523 Vib (Bot) 12 0.756186D+00 -0.121372 -0.279468 Vib (Bot) 13 0.661982D+00 -0.179154 -0.412517 Vib (Bot) 14 0.468579D+00 -0.329217 -0.758051 Vib (Bot) 15 0.413084D+00 -0.383961 -0.884104 Vib (Bot) 16 0.335472D+00 -0.474344 -1.092217 Vib (Bot) 17 0.266924D+00 -0.573613 -1.320793 Vib (Bot) 18 0.239503D+00 -0.620689 -1.429189 Vib (V=0) 0.195103D+06 5.290264 12.181283 Vib (V=0) 1 0.125751D+02 1.099513 2.531722 Vib (V=0) 2 0.422525D+01 0.625852 1.441078 Vib (V=0) 3 0.312027D+01 0.494192 1.137920 Vib (V=0) 4 0.278438D+01 0.444728 1.024025 Vib (V=0) 5 0.248214D+01 0.394826 0.909121 Vib (V=0) 6 0.243338D+01 0.386211 0.889283 Vib (V=0) 7 0.225859D+01 0.353836 0.814739 Vib (V=0) 8 0.195076D+01 0.290204 0.668219 Vib (V=0) 9 0.190458D+01 0.279800 0.644262 Vib (V=0) 10 0.168916D+01 0.227672 0.524233 Vib (V=0) 11 0.156417D+01 0.194284 0.447355 Vib (V=0) 12 0.140654D+01 0.148152 0.341134 Vib (V=0) 13 0.132959D+01 0.123718 0.284871 Vib (V=0) 14 0.118525D+01 0.073810 0.169953 Vib (V=0) 15 0.114857D+01 0.060156 0.138515 Vib (V=0) 16 0.110211D+01 0.042227 0.097230 Vib (V=0) 17 0.106679D+01 0.028078 0.064652 Vib (V=0) 18 0.105440D+01 0.023006 0.052974 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460124D+07 6.662875 15.341837 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000031406 0.000040419 0.000026977 2 13 -0.000079812 -0.000054626 -0.000084064 3 17 0.000020253 0.000024013 0.000026533 4 17 0.000020572 0.000031947 0.000020838 5 35 0.000013178 0.000007258 0.000006716 6 17 -0.000007801 -0.000047645 -0.000003841 7 35 -0.000027121 0.000001840 -0.000002590 8 17 0.000029324 -0.000003205 0.000009430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084064 RMS 0.000033948 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 --- 0.00051 0.00500 0.01061 0.01616 0.01626 Eigenvalues --- 0.01992 0.02359 0.02955 0.03579 0.05003 Eigenvalues --- 0.07048 0.11205 0.12348 0.17662 0.23736 Eigenvalues --- 0.28372 0.38195 0.42137 Angle between quadratic step and forces= 49.48 degrees. Linear search not attempted -- first point. TrRot= -0.000006 -0.000039 0.000025 -0.000007 0.000003 -0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.40865 0.00003 0.00000 0.00006 0.00006 2.40871 Y1 0.98625 0.00004 0.00000 0.00001 -0.00006 0.98619 Z1 0.36354 0.00003 0.00000 0.00083 0.00084 0.36438 X2 -3.75192 -0.00008 0.00000 -0.00082 -0.00083 -3.75276 Y2 -0.45012 -0.00005 0.00000 -0.00048 -0.00047 -0.45059 Z2 0.45910 -0.00008 0.00000 -0.00171 -0.00167 0.45743 X3 -0.59123 0.00002 0.00000 -0.00036 -0.00036 -0.59159 Y3 0.10262 0.00002 0.00000 0.00033 0.00030 0.10291 Z3 3.39209 0.00003 0.00000 -0.00043 -0.00040 3.39169 X4 -4.84180 0.00002 0.00000 -0.00009 -0.00015 -4.84195 Y4 -4.25131 0.00003 0.00000 -0.00045 -0.00043 -4.25174 Z4 0.37593 0.00002 0.00000 0.00062 0.00066 0.37659 X5 5.33333 0.00001 0.00000 0.00078 0.00074 5.33408 Y5 -2.16335 0.00001 0.00000 0.00069 0.00058 -2.16277 Z5 0.22302 0.00001 0.00000 -0.00001 0.00000 0.22302 X6 3.47559 -0.00001 0.00000 0.00042 0.00048 3.47607 Y6 4.78780 -0.00005 0.00000 -0.00032 -0.00041 4.78740 Z6 0.63673 0.00000 0.00000 0.00003 0.00005 0.63678 X7 -0.77330 -0.00003 0.00000 -0.00048 -0.00049 -0.77379 Y7 0.45603 0.00000 0.00000 0.00015 0.00012 0.45615 Z7 -3.05073 0.00000 0.00000 -0.00027 -0.00024 -3.05097 X8 -6.40366 0.00003 0.00000 0.00051 0.00054 -6.40312 Y8 2.46598 0.00000 0.00000 0.00031 0.00036 2.46634 Z8 0.78793 0.00001 0.00000 0.00073 0.00077 0.78870 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001670 0.001800 YES RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-1.529025D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|Gen|Al2Br2Cl4|MSM11|15-Oct- 2013|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||msm11 - al2cl4br2 molecule 4 frequency||0,1|Al,1.274602,0.521901,0.192377|Al ,-1.985433,-0.238191,0.242945|Cl,-0.312865,0.054302,1.795016|Cl,-2.562 171,-2.249695,0.198935|Br,2.822279,-1.144796,0.118017|Cl,1.839204,2.53 3596,0.336945|Br,-0.409213,0.24132,-1.614377|Cl,-3.38867,1.304941,0.41 6952||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.4110993|RMSD=6.789e- 009|RMSF=3.395e-005|ZeroPoint=0.0098407|Thermal=0.0225432|Dipole=-0.04 37999,0.0265991,0.017963|DipoleDeriv=2.2461855,0.0355506,0.0518422,0.0 545876,1.888379,0.0446358,0.0671946,0.044717,1.3383691,2.2612306,0.067 6678,-0.0957791,0.0966706,1.9018313,0.0093095,-0.1090462,0.0063631,1.3 745522,-1.0951958,-0.1494625,0.0155502,-0.1679169,-0.3361966,0.0246185 ,0.0185319,0.0201371,-0.7324318,-0.4942865,-0.1648368,0.0140901,-0.282 6972,-0.9169148,0.0062383,0.0170479,-0.0032324,-0.3253029,-0.680419,0. 2384939,-0.0040837,0.3319256,-0.6010612,-0.007157,-0.0041883,-0.011500 6,-0.2927852,-0.4867564,-0.1505377,-0.0219183,-0.242466,-0.9624816,-0. 058687,-0.0354074,-0.0560833,-0.3206885,-0.9960817,-0.1312686,-0.01590 7,-0.147522,-0.3123148,0.0290864,-0.0211592,0.0353814,-0.7107493,-0.75 46766,0.2543932,0.0562056,0.3574182,-0.6612413,-0.0480445,0.0670267,-0 .0357824,-0.3309635|Polar=123.0389683,-2.3935445,110.446891,-0.7716992 ,1.2038218,84.6155044|PG=C01 [X(Al2Br2Cl4)]|NImag=0||0.14447203,-0.008 88744,0.23687333,-0.00380059,0.00926661,0.07188337,-0.01792469,-0.0054 4917,0.00314401,0.16088433,-0.00539310,0.00420842,-0.00105037,-0.02401 798,0.25840151,-0.00083337,-0.00195571,0.03408082,-0.00263098,0.011081 02,0.07434402,-0.02790577,-0.00500439,0.01239696,-0.02969948,-0.004029 71,-0.01318127,0.06957808,-0.00550388,-0.01049598,0.00481128,-0.003395 05,-0.00954840,-0.00108481,0.01250196,0.01950350,0.02376860,0.00766030 ,-0.04360966,-0.02556860,-0.00380945,-0.04318243,0.00218705,-0.0047372 2,0.09953063,0.00220907,0.00082644,-0.00030235,-0.02110805,-0.03943962 ,-0.00093313,-0.00326337,-0.00493291,-0.00203239,0.02338677,0.00329312 ,-0.00064958,0.00009995,-0.03713168,-0.14898640,-0.00348848,-0.0045161 9,-0.00229028,-0.00107828,0.04386936,0.16123956,0.00011502,0.00016633, -0.00461967,-0.00052960,-0.00269543,-0.00938349,-0.00486376,-0.0039049 9,0.00127023,0.00087018,0.00349343,0.00822752,-0.06068676,0.05803567,0 .00279898,0.00285316,0.00099312,-0.00003308,-0.00575221,0.00247490,0.0 0210164,-0.00050956,-0.00080864,0.00001822,0.06852014,0.05624946,-0.07 165525,-0.00307722,-0.00128559,-0.00153264,0.00022299,0.00197025,0.001 07536,-0.00005761,0.00017035,0.00083824,-0.00002526,-0.06378570,0.0767 1020,0.00218319,-0.00265536,-0.00790441,-0.00033619,0.00005513,-0.0039 9244,0.00544471,-0.00131114,0.00089848,0.00002264,-0.00001590,0.000506 92,-0.00292111,0.00325389,0.00680026,-0.02033030,-0.03796829,-0.002596 00,0.00218658,0.00086581,0.00001143,-0.00274868,-0.00499208,0.00172521 ,-0.00037741,-0.00063461,-0.00001005,0.00150346,0.00397597,0.00025709, 0.02275600,-0.03638614,-0.14825629,-0.00958083,0.00323503,-0.00075855, 0.00014630,-0.00474270,-0.00278700,0.00093436,-0.00062461,-0.00037185, -0.00001408,0.00031097,-0.00632042,-0.00064281,0.04276352,0.15939665,- 0.00277009,-0.01017426,-0.00953318,-0.00013545,0.00020934,-0.00459752, 0.00440938,0.00375915,0.00141735,0.00000268,-0.00007010,0.00071898,-0. 00003183,-0.00041789,0.00243550,0.00295066,0.01052464,0.00866043,-0.02 311708,-0.00265245,-0.01133360,-0.02109343,-0.00364423,0.00945197,0.00 681084,0.00082002,-0.00044744,-0.00218529,-0.00426202,0.00428857,-0.00 513996,0.00233518,-0.00470126,-0.00240505,-0.00365033,-0.00436719,0.05 246877,-0.00204681,-0.00830125,-0.00062564,-0.00425027,-0.00909624,0.0 0414390,0.00086711,0.00346899,0.00111392,-0.00415878,-0.00243557,0.003 84050,0.00243438,0.00081351,0.00133308,-0.00417927,-0.00183234,-0.0038 9056,0.00901910,0.01625469,-0.01846706,-0.00251072,-0.03569495,0.01748 407,0.00586661,-0.03702184,-0.00083834,0.00118943,-0.01796000,0.002123 59,0.00142406,0.00050471,-0.00200153,0.00017078,0.00062350,-0.00239863 ,-0.00147063,0.00030222,0.00112609,-0.00434473,0.08919252,0.00328351,0 .00109963,-0.00030741,-0.07609843,0.07466572,0.00814843,-0.00701941,0. 00302703,-0.00173407,0.00184784,0.00019066,0.00011143,-0.00078827,0.00 037008,0.00005093,-0.00058460,-0.00090573,-0.00005818,-0.00533880,0.00 231454,0.00297181,0.08469815,-0.00132522,-0.00172339,0.00015622,0.0722 9472,-0.09268770,-0.00906521,0.00295368,0.00107380,-0.00002602,0.00428 978,-0.00734412,-0.00086048,0.00034531,0.00007100,-0.00001688,0.000168 95,0.00092981,0.00005967,0.00203472,0.00112820,-0.00032481,-0.08076193 ,0.09855240,-0.00019569,0.00020281,-0.00460233,0.00857274,-0.00965685, -0.01024712,-0.00555475,0.00127829,0.00163541,0.00024877,-0.00036468,0 .00277479,0.00006870,-0.00006968,0.00063220,0.00006029,0.00010306,0.00 059623,0.00598288,-0.00157046,0.00005384,-0.00918294,0.01007752,0.0091 5698||-0.00003141,-0.00004042,-0.00002698,0.00007981,0.00005463,0.0000 8406,-0.00002025,-0.00002401,-0.00002653,-0.00002057,-0.00003195,-0.00 002084,-0.00001318,-0.00000726,-0.00000672,0.00000780,0.00004765,0.000 00384,0.00002712,-0.00000184,0.00000259,-0.00002932,0.00000321,-0.0000 0943|||@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 14:43:38 2013.