Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3356. 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 20-Oct-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_2\AL2BR2CL4_ISO2_OPT1_FR EQ1.chk 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; ------------------------- AL2BR2CL4 ISO2 OPT1 FREQ1 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.98538 -0.23865 -0.24187 Al 1.27458 0.52215 -0.1933 Cl -0.31261 0.05484 -1.79455 Cl -3.38784 1.30489 -0.41771 Cl -2.56069 -2.25044 -0.19972 Cl 1.83873 2.53386 -0.33697 Br -0.40965 0.24154 1.61473 Br 2.82169 -1.14494 -0.11789 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 -1.985378 -0.238654 -0.241874 2 13 0 1.274575 0.522154 -0.193299 3 17 0 -0.312607 0.054836 -1.794550 4 17 0 -3.387838 1.304889 -0.417706 5 17 0 -2.560690 -2.250436 -0.199716 6 17 0 1.838725 2.533858 -0.336971 7 35 0 -0.409651 0.241543 1.614729 8 35 0 2.821692 -1.144943 -0.117893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347907 0.000000 3 Cl 2.301109 2.302507 0.000000 4 Cl 2.092925 4.732983 3.593797 0.000000 5 Cl 2.092852 4.732500 3.593279 3.656779 0.000000 6 Cl 4.724366 2.094244 3.591423 5.369715 6.501012 7 Br 2.482031 2.486830 3.415766 3.759135 3.758875 8 Br 4.893327 2.275625 3.751597 6.682053 5.495348 6 7 8 6 Cl 0.000000 7 Br 3.757531 0.000000 8 Br 3.814157 3.919936 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 -1.985378 -0.238654 -0.241874 2 13 0 1.274575 0.522154 -0.193299 3 17 0 -0.312607 0.054836 -1.794550 4 17 0 -3.387838 1.304888 -0.417706 5 17 0 -2.560690 -2.250437 -0.199716 6 17 0 1.838724 2.533858 -0.336971 7 35 0 -0.409651 0.241543 1.614729 8 35 0 2.821692 -1.144942 -0.117893 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548934 0.2692495 0.2382187 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8869929201 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 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) = -2352.41109931 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 2.94D+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 6.93D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.43D-01 6.64D-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= 5.38D-06 4.38D-04. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.03D-08 1.62D-05. 5 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.32D-11 5.30D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.64D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-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 -- -101.59196-101.53750-101.53707-101.53700 -56.16137 Alpha occ. eigenvalues -- -56.16104 -9.52765 -9.47127 -9.47083 -9.47078 Alpha occ. eigenvalues -- -7.28577 -7.28468 -7.28131 -7.23091 -7.23047 Alpha occ. eigenvalues -- -7.23042 -7.22622 -7.22601 -7.22579 -7.22573 Alpha occ. eigenvalues -- -7.22558 -7.22553 -4.25039 -4.24902 -2.80432 Alpha occ. eigenvalues -- -2.80357 -2.80319 -2.80230 -2.80173 -2.80025 Alpha occ. eigenvalues -- -0.90109 -0.84316 -0.83839 -0.83123 -0.82854 Alpha occ. eigenvalues -- -0.77972 -0.50594 -0.49658 -0.44596 -0.43212 Alpha occ. eigenvalues -- -0.42674 -0.40574 -0.39827 -0.39196 -0.38526 Alpha occ. eigenvalues -- -0.36602 -0.35885 -0.35621 -0.35052 -0.34868 Alpha occ. eigenvalues -- -0.34404 -0.33881 -0.32219 -0.31884 Alpha virt. eigenvalues -- -0.06706 -0.05426 -0.03097 0.01308 0.01842 Alpha virt. eigenvalues -- 0.02909 0.02980 0.04928 0.08648 0.11695 Alpha virt. eigenvalues -- 0.13433 0.14709 0.15642 0.17580 0.18227 Alpha virt. eigenvalues -- 0.20599 0.29661 0.32480 0.33237 0.33571 Alpha virt. eigenvalues -- 0.33703 0.34490 0.36734 0.39390 0.39701 Alpha virt. eigenvalues -- 0.43024 0.43555 0.44025 0.46703 0.47130 Alpha virt. eigenvalues -- 0.49451 0.50942 0.51700 0.53548 0.53898 Alpha virt. eigenvalues -- 0.56057 0.57063 0.58867 0.59652 0.60953 Alpha virt. eigenvalues -- 0.61456 0.62799 0.64021 0.64568 0.65284 Alpha virt. eigenvalues -- 0.66670 0.68801 0.74480 0.81034 0.82834 Alpha virt. eigenvalues -- 0.83897 0.85055 0.85180 0.85417 0.85527 Alpha virt. eigenvalues -- 0.85965 0.87232 0.91803 0.92487 0.93953 Alpha virt. eigenvalues -- 0.96252 0.97552 1.00928 1.05265 1.09494 Alpha virt. eigenvalues -- 1.23108 1.24796 1.27597 19.27207 19.58456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287597 -0.041182 0.196524 0.418384 0.417760 -0.004826 2 Al -0.041182 11.308516 0.191635 -0.004089 -0.004019 0.413515 3 Cl 0.196524 0.191635 16.896487 -0.018362 -0.018476 -0.018504 4 Cl 0.418384 -0.004089 -0.018362 16.823052 -0.017277 0.000043 5 Cl 0.417760 -0.004019 -0.018476 -0.017277 16.822849 -0.000002 6 Cl -0.004826 0.413515 -0.018504 0.000043 -0.000002 16.829360 7 Br 0.220419 0.216688 -0.048835 -0.017802 -0.017892 -0.017844 8 Br -0.002374 0.443716 -0.018386 -0.000002 0.000021 -0.017177 7 8 1 Al 0.220419 -0.002374 2 Al 0.216688 0.443716 3 Cl -0.048835 -0.018386 4 Cl -0.017802 -0.000002 5 Cl -0.017892 0.000021 6 Cl -0.017844 -0.017177 7 Br 6.802809 -0.017979 8 Br -0.017979 6.761978 Mulliken charges: 1 1 Al 0.507698 2 Al 0.475220 3 Cl -0.162082 4 Cl -0.183946 5 Cl -0.182964 6 Cl -0.184564 7 Br -0.119564 8 Br -0.149797 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507698 2 Al 0.475220 3 Cl -0.162082 4 Cl -0.183946 5 Cl -0.182964 6 Cl -0.184564 7 Br -0.119564 8 Br -0.149797 APT charges: 1 1 Al 1.845791 2 Al 1.824328 3 Cl -0.721220 4 Cl -0.582294 5 Cl -0.578782 6 Cl -0.589945 7 Br -0.673126 8 Br -0.524751 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.845791 2 Al 1.824328 3 Cl -0.721220 4 Cl -0.582294 5 Cl -0.578782 6 Cl -0.589945 7 Br -0.673126 8 Br -0.524751 Electronic spatial extent (au): = 3151.7473 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1130 Y= 0.0667 Z= -0.0455 Tot= 0.1389 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2128 YY= -114.3312 ZZ= -103.5565 XY= -0.2038 XZ= -0.3066 YZ= 0.5633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8460 YY= -2.9644 ZZ= 7.8103 XY= -0.2038 XZ= -0.3066 YZ= 0.5633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.3593 YYY= -34.6357 ZZZ= 48.6239 XYY= 30.2145 XXY= -11.2666 XXZ= 21.1877 XZZ= 26.3881 YZZ= -10.2277 YYZ= 19.2192 XYZ= 0.1750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3049.6607 YYYY= -1301.0807 ZZZZ= -635.6391 XXXY= -117.4788 XXXZ= -41.7508 YYYX= -138.7900 YYYZ= 17.5372 ZZZX= -32.4257 ZZZY= 18.7348 XXYY= -733.7458 XXZZ= -583.1876 YYZZ= -327.4553 XXYZ= 8.2191 YYXZ= -10.7639 ZZXY= -33.8460 N-N= 7.908869929201D+02 E-N=-7.165830100545D+03 KE= 2.329888257695D+03 Exact polarizability: 122.997 -2.396 110.464 0.784 -1.203 84.614 Approx polarizability: 152.573 -8.944 156.838 0.692 -1.665 122.542 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 --- -2.9938 -1.4775 -0.0021 -0.0012 -0.0007 3.0817 Low frequencies --- 17.0163 55.9577 80.0481 Diagonal vibrational polarizability: 100.3179247 70.8082405 44.6926776 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 -- 17.0126 55.9574 80.0481 Red. masses -- 42.7264 41.0703 42.8122 Frc consts -- 0.0073 0.0758 0.1616 IR Inten -- 0.3958 0.0396 0.1263 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 -0.03 0.00 -0.01 0.01 -0.01 0.25 -0.03 -0.01 2 13 0.03 0.07 0.02 -0.01 0.02 -0.14 -0.10 0.15 -0.03 3 17 -0.03 0.38 -0.02 -0.09 0.11 -0.09 0.10 -0.02 -0.11 4 17 -0.30 -0.35 0.05 -0.05 0.03 0.56 0.49 0.17 -0.12 5 17 0.52 -0.17 -0.04 0.02 -0.01 -0.47 0.35 -0.05 0.06 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 35 -0.26 -0.20 -0.04 -0.04 0.02 0.35 -0.39 -0.10 0.02 4 5 6 A A A Frequencies -- 92.2224 106.8543 109.6295 Red. masses -- 45.0058 36.5691 43.3478 Frc consts -- 0.2255 0.2460 0.3070 IR Inten -- 0.5445 0.0159 5.1472 Atom AN X Y Z X Y Z X Y Z 1 13 -0.06 0.07 -0.02 -0.06 0.35 -0.02 -0.02 0.03 0.14 2 13 0.01 0.13 -0.13 -0.01 -0.32 0.00 -0.03 0.04 0.27 3 17 -0.15 0.46 -0.10 -0.09 0.18 -0.06 0.00 0.14 0.31 4 17 -0.18 -0.07 -0.33 -0.27 0.17 -0.07 0.02 0.01 -0.37 5 17 -0.08 0.09 0.49 0.47 0.21 0.08 0.06 -0.01 -0.26 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 35 -0.07 0.08 0.18 0.23 -0.14 0.03 0.00 0.06 -0.14 7 8 9 A A A Frequencies -- 121.1469 148.9207 154.3023 Red. masses -- 41.4686 35.4341 36.7775 Frc consts -- 0.3586 0.4630 0.5159 IR Inten -- 7.5622 5.1320 6.2888 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 -0.07 -0.10 0.15 0.01 -0.39 0.05 -0.33 0.05 2 13 -0.22 -0.07 -0.01 0.21 0.14 0.40 0.03 -0.13 -0.02 3 17 -0.13 -0.02 -0.14 0.44 0.13 0.03 -0.19 0.62 -0.03 4 17 0.35 0.35 0.21 -0.05 -0.11 0.28 0.40 -0.06 -0.05 5 17 0.39 -0.20 0.25 -0.11 0.10 0.28 -0.29 -0.27 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 35 0.02 0.18 -0.02 0.02 -0.12 -0.08 0.16 -0.10 0.03 10 11 12 A A A Frequencies -- 185.7798 211.0999 257.4490 Red. masses -- 35.9467 33.3195 39.6838 Frc consts -- 0.7310 0.8748 1.5497 IR Inten -- 0.8960 21.1023 9.6874 Atom AN X Y Z X Y Z X Y Z 1 13 -0.39 -0.06 0.25 -0.23 -0.09 -0.53 0.18 0.06 0.42 2 13 0.31 0.21 -0.02 -0.14 -0.07 0.63 -0.13 -0.21 0.10 3 17 -0.10 -0.05 0.47 -0.15 0.00 0.13 0.28 0.13 0.47 4 17 -0.02 0.30 -0.08 -0.06 0.17 -0.02 0.11 -0.16 -0.01 5 17 0.15 -0.26 -0.04 0.01 -0.19 0.01 0.02 0.18 -0.03 6 17 -0.01 0.36 -0.03 -0.05 -0.18 -0.01 -0.13 -0.39 -0.03 7 35 -0.05 -0.04 -0.22 0.29 0.07 -0.08 0.00 -0.01 -0.33 8 35 0.07 -0.17 0.00 -0.05 0.07 -0.01 -0.15 0.17 -0.03 13 14 15 A A A Frequencies -- 289.0799 384.4197 424.1201 Red. masses -- 34.0536 29.9444 30.3745 Frc consts -- 1.6767 2.6072 3.2191 IR Inten -- 47.9423 153.7701 274.3408 Atom AN X Y Z X Y Z X Y Z 1 13 -0.38 -0.08 0.07 -0.05 0.02 0.59 0.15 0.05 0.13 2 13 -0.04 -0.10 -0.29 -0.23 0.09 0.56 0.85 -0.12 0.15 3 17 0.64 0.15 -0.12 0.07 -0.02 -0.47 -0.15 -0.03 -0.20 4 17 -0.22 0.28 0.01 -0.04 0.04 -0.05 -0.09 0.10 -0.02 5 17 -0.08 -0.34 0.05 -0.02 -0.06 -0.05 -0.04 -0.14 -0.01 6 17 -0.06 -0.14 0.00 0.04 0.10 -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 35 -0.06 0.06 -0.01 0.06 -0.06 -0.02 -0.14 0.14 -0.01 16 17 18 A A A Frequencies -- 492.8515 574.4359 614.5414 Red. masses -- 29.9258 29.4077 29.1092 Frc consts -- 4.2828 5.7173 6.4771 IR Inten -- 106.6047 121.8845 197.1658 Atom AN X Y Z X Y Z X Y Z 1 13 0.75 0.17 -0.01 -0.03 -0.09 0.01 -0.19 0.83 -0.05 2 13 -0.24 0.07 -0.05 0.04 0.85 -0.05 0.00 0.09 -0.01 3 17 -0.05 -0.01 0.12 0.00 -0.02 -0.02 0.00 -0.01 0.00 4 17 -0.29 0.29 -0.03 -0.01 0.02 0.00 0.24 -0.27 0.03 5 17 -0.13 -0.38 0.01 0.02 0.06 0.00 -0.09 -0.35 0.01 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 35 0.04 -0.04 0.00 0.06 -0.07 0.00 0.01 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3252.410656702.858357575.98576 X 0.99971 0.02339 0.00576 Y -0.02330 0.99962 -0.01500 Z -0.00611 0.01486 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) 0.02663 0.01292 0.01143 Rotational constants (GHZ): 0.55489 0.26925 0.23822 Zero-point vibrational energy 25838.6 (Joules/Mol) 6.17557 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.48 80.51 115.17 132.69 153.74 (Kelvin) 157.73 174.30 214.26 222.01 267.30 303.73 370.41 415.92 553.09 610.21 709.10 826.48 884.19 Zero-point correction= 0.009841 (Hartree/Particle) Thermal correction to Energy= 0.022544 Thermal correction to Enthalpy= 0.023488 Thermal correction to Gibbs Free Energy= -0.034446 Sum of electronic and zero-point Energies= -2352.401258 Sum of electronic and thermal Energies= -2352.388555 Sum of electronic and thermal Enthalpies= -2352.387611 Sum of electronic and thermal Free Energies= -2352.445545 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.147 36.861 121.933 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.468 Vibrational 12.369 30.899 44.999 Vibration 1 0.593 1.986 6.955 Vibration 2 0.596 1.975 4.595 Vibration 3 0.600 1.963 3.890 Vibration 4 0.602 1.955 3.612 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 2.618 Vibration 10 0.632 1.859 2.270 Vibration 11 0.643 1.824 2.034 Vibration 12 0.667 1.750 1.679 Vibration 13 0.686 1.694 1.479 Vibration 14 0.753 1.503 1.022 Vibration 15 0.786 1.418 0.878 Vibration 16 0.849 1.266 0.676 Vibration 17 0.931 1.087 0.496 Vibration 18 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.698412D+16 15.844112 36.482416 Total V=0 0.234870D+21 20.370828 46.905564 Vib (Bot) 0.585660D+01 0.767645 1.767569 Vib (Bot) 1 0.121772D+02 1.085549 2.499568 Vib (Bot) 2 0.369203D+01 0.567265 1.306177 Vib (Bot) 3 0.257273D+01 0.410394 0.944967 Vib (Bot) 4 0.222858D+01 0.348027 0.801362 Vib (Bot) 5 0.191800D+01 0.282849 0.651284 Vib (Bot) 6 0.186837D+01 0.271462 0.625064 Vib (Bot) 7 0.168641D+01 0.226963 0.522601 Vib (Bot) 8 0.136201D+01 0.134181 0.308964 Vib (Bot) 9 0.131245D+01 0.118082 0.271895 Vib (Bot) 10 0.107894D+01 0.032996 0.075975 Vib (Bot) 11 0.940448D+00 -0.026665 -0.061399 Vib (Bot) 12 0.755390D+00 -0.121829 -0.280521 Vib (Bot) 13 0.661856D+00 -0.179237 -0.412708 Vib (Bot) 14 0.468875D+00 -0.328943 -0.757418 Vib (Bot) 15 0.412702D+00 -0.384364 -0.885030 Vib (Bot) 16 0.335584D+00 -0.474199 -1.091884 Vib (Bot) 17 0.266749D+00 -0.573896 -1.321445 Vib (Bot) 18 0.239337D+00 -0.620990 -1.429883 Vib (V=0) 0.196952D+06 5.294361 12.190717 Vib (V=0) 1 0.126875D+02 1.103376 2.540617 Vib (V=0) 2 0.422574D+01 0.625902 1.441193 Vib (V=0) 3 0.312087D+01 0.494275 1.138110 Vib (V=0) 4 0.278398D+01 0.444665 1.023880 Vib (V=0) 5 0.248210D+01 0.394820 0.909106 Vib (V=0) 6 0.243411D+01 0.386341 0.889582 Vib (V=0) 7 0.225897D+01 0.353910 0.814908 Vib (V=0) 8 0.195089D+01 0.290233 0.668285 Vib (V=0) 9 0.190447D+01 0.279773 0.644201 Vib (V=0) 10 0.168916D+01 0.227671 0.524232 Vib (V=0) 11 0.156510D+01 0.194543 0.447951 Vib (V=0) 12 0.140588D+01 0.147948 0.340662 Vib (V=0) 13 0.132949D+01 0.123685 0.284795 Vib (V=0) 14 0.118545D+01 0.073884 0.170124 Vib (V=0) 15 0.114832D+01 0.060064 0.138303 Vib (V=0) 16 0.110218D+01 0.042251 0.097287 Vib (V=0) 17 0.106671D+01 0.028045 0.064575 Vib (V=0) 18 0.105433D+01 0.022977 0.052906 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460043D+07 6.662799 15.341661 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000010283 0.000003549 0.000019528 2 13 -0.000002897 0.000008120 0.000099180 3 17 -0.000043275 -0.000010545 -0.000097200 4 17 -0.000019097 -0.000010038 0.000006963 5 17 -0.000015788 -0.000002674 -0.000003471 6 17 0.000023586 0.000000373 0.000002591 7 35 0.000034048 0.000004235 -0.000020436 8 35 0.000033705 0.000006979 -0.000007155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099180 RMS 0.000032926 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 --- 0.00050 0.00500 0.01061 0.01618 0.01626 Eigenvalues --- 0.01991 0.02357 0.02954 0.03580 0.05002 Eigenvalues --- 0.07043 0.11219 0.12346 0.17661 0.23744 Eigenvalues --- 0.28366 0.38225 0.42172 Angle between quadratic step and forces= 58.87 degrees. Linear search not attempted -- first point. TrRot= -0.000148 -0.000087 0.000026 -0.000017 -0.000002 -0.000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.75182 -0.00001 0.00000 -0.00043 -0.00059 -3.75241 Y1 -0.45099 0.00000 0.00000 -0.00006 -0.00001 -0.45101 Z1 -0.45708 0.00002 0.00000 -0.00068 -0.00066 -0.45774 X2 2.40860 0.00000 0.00000 0.00039 0.00028 2.40887 Y2 0.98673 0.00001 0.00000 -0.00001 -0.00018 0.98655 Z2 -0.36528 0.00010 0.00000 0.00096 0.00099 -0.36430 X3 -0.59074 -0.00004 0.00000 -0.00025 -0.00039 -0.59113 Y3 0.10363 -0.00001 0.00000 -0.00057 -0.00064 0.10299 Z3 -3.39121 -0.00010 0.00000 -0.00061 -0.00059 -3.39180 X4 -6.40209 -0.00002 0.00000 -0.00098 -0.00104 -6.40313 Y4 2.46588 -0.00001 0.00000 -0.00044 -0.00030 2.46558 Z4 -0.78935 0.00001 0.00000 0.00025 0.00026 -0.78909 X5 -4.83900 -0.00002 0.00000 -0.00182 -0.00211 -4.84111 Y5 -4.25271 0.00000 0.00000 0.00033 0.00041 -4.25230 Z5 -0.37741 0.00000 0.00000 0.00032 0.00033 -0.37708 X6 3.47469 0.00002 0.00000 0.00108 0.00110 3.47579 Y6 4.78830 0.00000 0.00000 -0.00020 -0.00041 4.78789 Z6 -0.63678 0.00000 0.00000 0.00023 0.00026 -0.63652 X7 -0.77413 0.00003 0.00000 0.00050 0.00036 -0.77376 Y7 0.45645 0.00000 0.00000 -0.00037 -0.00043 0.45602 Z7 3.05140 -0.00002 0.00000 -0.00056 -0.00053 3.05086 X8 5.33223 0.00003 0.00000 0.00261 0.00239 5.33462 Y8 -2.16363 0.00001 0.00000 0.00184 0.00156 -2.16206 Z8 -0.22279 -0.00001 0.00000 -0.00009 -0.00005 -0.22284 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002391 0.001800 NO RMS Displacement 0.000889 0.001200 YES Predicted change in Energy=-1.816619D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RB3LYP|Gen|Al2Br2Cl4|HC1312|20-Oct -2014|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||AL2BR 2CL4 ISO2 OPT1 FREQ1||0,1|Al,-1.985378,-0.238654,-0.241874|Al,1.274575 ,0.522154,-0.193299|Cl,-0.312607,0.054836,-1.79455|Cl,-3.387838,1.3048 89,-0.417706|Cl,-2.56069,-2.250436,-0.199716|Cl,1.838725,2.533858,-0.3 36971|Br,-0.409651,0.241543,1.614729|Br,2.821692,-1.144943,-0.117893|| Version=EM64W-G09RevD.01|State=1-A|HF=-2352.4110993|RMSD=6.799e-009|RM SF=3.293e-005|ZeroPoint=0.0098414|Thermal=0.0225441|Dipole=-0.0444485, 0.0262255,-0.0179112|DipoleDeriv=2.2605004,0.0676819,0.0959966,0.09677 44,1.9022466,-0.009268,0.1094714,-0.0062441,1.3746269,2.2459902,0.0354 863,-0.0517737,0.0545041,1.8885812,-0.0446964,-0.0672131,-0.0447386,1. 3384113,-1.0951391,-0.149536,-0.0155603,-0.1680744,-0.3362648,-0.02443 13,-0.0182906,-0.0199757,-0.7322575,-0.7544986,0.2541646,-0.0563699,0. 3575638,-0.6612984,0.0482659,-0.0674969,0.0361764,-0.3310839,-0.493968 3,-0.1644783,-0.0141737,-0.2825945,-0.9170987,-0.0065263,-0.0172958,0. 0026542,-0.32528,-0.4866547,-0.1504159,0.0218766,-0.2425053,-0.9625366 ,0.0586084,0.0353362,0.0558616,-0.3206443,-0.9959471,-0.1313122,0.0159 798,-0.1476746,-0.3124666,-0.029188,0.0214543,-0.0354121,-0.7109646,-0 .6802829,0.2384095,0.0040246,0.3320066,-0.6011628,0.0072357,0.0040344, 0.0116783,-0.2928078|Polar=122.9970142,-2.3960379,110.464248,0.7843402 ,-1.2032453,84.6142631|PG=C01 [X(Al2Br2Cl4)]|NImag=0||0.16072530,-0.02 405112,0.25865649,0.00295707,-0.01101555,0.07434520,-0.01792141,-0.005 39991,0.00084428,0.14448107,-0.00545162,0.00420604,0.00195607,-0.00884 652,0.23707568,-0.00313950,0.00104842,0.03408097,0.00421714,-0.0091741 9,0.07188120,-0.02955749,-0.00401880,0.01306384,-0.02810855,-0.0050660 9,-0.01259691,0.06967074,-0.00338599,-0.00954074,0.00107797,-0.0055627 0,-0.01050086,-0.00485702,0.01255268,0.01951741,0.02544900,0.00380535, -0.04308078,-0.02397606,-0.00771337,-0.04378151,-0.00187217,0.00479112 ,0.09960283,-0.07605284,0.07467603,-0.00823888,0.00328401,0.00110095,0 .00031254,-0.00704225,0.00303063,0.00173993,0.08467334,0.07230516,-0.0 9275520,0.00916590,-0.00132584,-0.00172454,-0.00015773,0.00296317,0.00 107270,0.00002349,-0.08077854,0.09860341,-0.00865800,0.00975496,-0.010 26333,0.00019666,-0.00020225,-0.00460525,0.00556104,-0.00127773,0.0016 3578,0.00927011,-0.01017544,0.00918166,-0.02105855,-0.03939199,0.00089 213,0.00220760,0.00082677,0.00030556,-0.00326675,-0.00493654,0.0020326 1,0.00184796,0.00428641,-0.00024859,0.02333152,-0.03708488,-0.14916383 ,0.00336370,0.00329628,-0.00065029,-0.00009654,-0.00452598,-0.00229992 ,0.00108155,0.00018868,-0.00732733,0.00036080,0.04382785,0.16141171,0. 00049230,0.00257507,-0.00936817,-0.00011410,-0.00016608,-0.00462055,0. 00486352,0.00390593,0.00127063,-0.00011252,0.00086117,0.00277147,-0.00 083181,-0.00337012,0.00821662,0.00218591,0.00086639,-0.00001204,-0.020 31458,-0.03798148,0.00257357,-0.00275051,-0.00500233,-0.00172726,-0.00 058437,0.00016904,-0.00006048,-0.00037708,-0.00063511,0.00000997,0.022 74333,0.00323576,-0.00075745,-0.00014669,-0.03639980,-0.14840195,0.009 52034,-0.00474660,-0.00279397,-0.00093390,-0.00090616,0.00093067,-0.00 010369,-0.00062452,-0.00037238,0.00001422,0.04278538,0.15954183,0.0001 3660,-0.00021004,-0.00459897,0.00275073,0.01012527,-0.00951303,-0.0044 1463,-0.00376690,0.00141892,0.00005762,-0.00005933,0.00059673,-0.00000 351,0.00006963,0.00071935,-0.00292550,-0.01046586,0.00864236,-0.021173 78,-0.00367528,-0.00953966,-0.02296477,-0.00262665,0.01117067,0.006810 86,0.00082215,0.00045811,-0.00533750,0.00203511,-0.00599192,-0.0021755 1,-0.00425773,-0.00428873,-0.00240669,-0.00365285,0.00436718,0.0523893 7,-0.00428098,-0.00911046,-0.00417838,-0.00202075,-0.00830239,0.000592 65,0.00086899,0.00346960,-0.00111059,0.00231806,0.00112936,0.00157375, -0.00415797,-0.00243729,-0.00384582,-0.00417557,-0.00183300,0.00388894 ,0.00901647,0.01627133,-0.01757432,-0.00590436,-0.03712203,0.01830181, 0.00248016,-0.03553658,0.00084574,-0.00118740,-0.01796464,-0.00297695, 0.00032496,0.00005017,-0.00212351,-0.00142443,0.00050358,0.00239880,0. 00147397,0.00030031,-0.00087649,0.00441102,0.08914817,0.00285285,0.000 99467,0.00003325,-0.06066339,0.05804464,-0.00284307,-0.00575605,0.0024 8210,-0.00210414,-0.00078835,0.00034549,-0.00006882,-0.00050920,-0.000 80910,-0.00001862,0.00150399,0.00030879,0.00003151,-0.00514198,0.00243 175,0.00200491,0.06850212,-0.00128633,-0.00153486,-0.00022301,0.056259 24,-0.07170171,0.00312407,0.00197263,0.00107579,0.00005635,0.00037036, 0.00007092,0.00006960,0.00016998,0.00083934,0.00002563,0.00397367,-0.0 0631376,0.00041829,0.00233877,0.00081285,-0.00017394,-0.06379834,0.076 75143,0.00033685,-0.00005385,-0.00399288,-0.00222046,0.00269440,-0.007 90524,-0.00545043,0.00131403,0.00089877,-0.00005184,0.00001697,0.00063 276,-0.00002288,0.00001541,0.00050706,-0.00025706,0.00064160,0.0024343 4,0.00470083,-0.00133157,0.00062102,0.00296498,-0.00329700,0.00680417| |0.00001028,-0.00000355,-0.00001953,0.00000290,-0.00000812,-0.00009918 ,0.00004327,0.00001054,0.00009720,0.00001910,0.00001004,-0.00000696,0. 00001579,0.00000267,0.00000347,-0.00002359,-0.00000037,-0.00000259,-0. 00003405,-0.00000424,0.00002044,-0.00003370,-0.00000698,0.00000715|||@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 14:16:13 2014.