Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3080. 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 12-Dec-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 3\ZA_ STRCUTURE3_freq_PPp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pse udo=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=-5,75=-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; ----------------------- ZA STRCUTURE 3 freq PPP ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 2.55846 -2.25168 0.19629 Cl 3.39058 1.30254 0.41767 Cl 0.31453 0.05554 1.79545 Cl -1.84201 2.53241 0.33966 Al 1.98552 -0.23913 0.24354 Al -1.27441 0.52204 0.1912 Br 0.40843 0.24548 -1.61443 Br -2.82017 -1.14655 0.11769 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 17 0 2.558456 -2.251682 0.196291 2 17 0 3.390578 1.302542 0.417670 3 17 0 0.314531 0.055536 1.795452 4 17 0 -1.842008 2.532414 0.339662 5 13 0 1.985521 -0.239125 0.243536 6 13 0 -1.274413 0.522037 0.191202 7 35 0 0.408426 0.245476 -1.614425 8 35 0 -2.820165 -1.146551 0.117686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.657040 0.000000 3 Cl 3.593852 3.593796 0.000000 4 Cl 6.501708 5.375744 3.592340 0.000000 5 Al 2.093053 2.093142 2.299451 4.726589 0.000000 6 Al 4.731218 4.735253 2.305642 2.094235 3.348026 7 Br 3.759936 3.760323 3.416454 3.756727 2.484771 8 Br 5.491544 6.682917 3.753163 3.813246 4.892226 6 7 8 6 Al 0.000000 7 Br 2.483691 0.000000 8 Br 2.275728 3.919407 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 17 0 -2.558456 -2.251682 -0.196291 2 17 0 -3.390578 1.302542 -0.417670 3 17 0 -0.314531 0.055536 -1.795452 4 17 0 1.842008 2.532414 -0.339662 5 13 0 -1.985521 -0.239125 -0.243536 6 13 0 1.274413 0.522037 -0.191202 7 35 0 -0.408426 0.245476 1.614425 8 35 0 2.820165 -1.146551 -0.117686 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5547592 0.2692485 0.2382035 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 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 13 No pseudopotential on this center. 6 13 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 0.2518010000D+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 **** 2 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 **** 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 0.1398310000D+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 **** 6 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 **** 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 790.7695304800 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -2352.41110605 A.U. after 12 cycles NFock= 12 Conv=0.21D-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=31162680. 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 6.95D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.44D-01 6.68D-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= 5.34D-06 4.35D-04. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.03D-08 1.60D-05. 3 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.34D-11 5.33D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.72D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 148 with 27 vectors. Isotropic polarizability for W= 0.000000 106.06 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 -- -101.59192-101.53746-101.53711-101.53705 -56.16135 Alpha occ. eigenvalues -- -56.16115 -9.52759 -9.47123 -9.47087 -9.47083 Alpha occ. eigenvalues -- -7.28570 -7.28462 -7.28125 -7.23087 -7.23051 Alpha occ. eigenvalues -- -7.23046 -7.22618 -7.22597 -7.22582 -7.22577 Alpha occ. eigenvalues -- -7.22562 -7.22557 -4.25038 -4.24910 -2.80430 Alpha occ. eigenvalues -- -2.80356 -2.80329 -2.80239 -2.80172 -2.80034 Alpha occ. eigenvalues -- -0.90096 -0.84317 -0.83839 -0.83125 -0.82861 Alpha occ. eigenvalues -- -0.77968 -0.50585 -0.49655 -0.44595 -0.43209 Alpha occ. eigenvalues -- -0.42671 -0.40573 -0.39822 -0.39204 -0.38529 Alpha occ. eigenvalues -- -0.36604 -0.35886 -0.35622 -0.35050 -0.34867 Alpha occ. eigenvalues -- -0.34406 -0.33885 -0.32216 -0.31880 Alpha virt. eigenvalues -- -0.06709 -0.05440 -0.03098 0.01316 0.01830 Alpha virt. eigenvalues -- 0.02906 0.02970 0.04923 0.08646 0.11695 Alpha virt. eigenvalues -- 0.13433 0.14711 0.15640 0.17576 0.18223 Alpha virt. eigenvalues -- 0.20603 0.29665 0.32479 0.33242 0.33570 Alpha virt. eigenvalues -- 0.33703 0.34489 0.36739 0.39380 0.39717 Alpha virt. eigenvalues -- 0.43014 0.43552 0.44034 0.46699 0.47136 Alpha virt. eigenvalues -- 0.49452 0.50949 0.51702 0.53546 0.53890 Alpha virt. eigenvalues -- 0.56049 0.57057 0.58868 0.59672 0.60934 Alpha virt. eigenvalues -- 0.61460 0.62794 0.64015 0.64544 0.65303 Alpha virt. eigenvalues -- 0.66665 0.68785 0.74503 0.81038 0.82815 Alpha virt. eigenvalues -- 0.83889 0.85053 0.85177 0.85416 0.85529 Alpha virt. eigenvalues -- 0.85959 0.87221 0.91809 0.92471 0.93957 Alpha virt. eigenvalues -- 0.96226 0.97561 1.00931 1.05249 1.09454 Alpha virt. eigenvalues -- 1.23105 1.24789 1.27579 19.27182 19.58458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.822927 -0.017273 -0.018463 -0.000002 0.417664 -0.004028 2 Cl -0.017273 16.823102 -0.018378 0.000042 0.418331 -0.004085 3 Cl -0.018463 -0.018378 16.897155 -0.018462 0.197322 0.190564 4 Cl -0.000002 0.000042 -0.018462 16.829463 -0.004826 0.413518 5 Al 0.417664 0.418331 0.197322 -0.004826 11.287559 -0.041134 6 Al -0.004028 -0.004085 0.190564 0.413518 -0.041134 11.308378 7 Br -0.017860 -0.017756 -0.048773 -0.017860 0.219411 0.217672 8 Br 0.000021 -0.000002 -0.018323 -0.017222 -0.002361 0.443664 7 8 1 Cl -0.017860 0.000021 2 Cl -0.017756 -0.000002 3 Cl -0.048773 -0.018323 4 Cl -0.017860 -0.017222 5 Al 0.219411 -0.002361 6 Al 0.217672 0.443664 7 Br 6.802512 -0.018000 8 Br -0.018000 6.762101 Mulliken charges: 1 1 Cl -0.182984 2 Cl -0.183981 3 Cl -0.162644 4 Cl -0.184651 5 Al 0.508033 6 Al 0.475451 7 Br -0.119346 8 Br -0.149877 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.182984 2 Cl -0.183981 3 Cl -0.162644 4 Cl -0.184651 5 Al 0.508033 6 Al 0.475451 7 Br -0.119346 8 Br -0.149877 APT charges: 1 1 Cl -0.578722 2 Cl -0.582253 3 Cl -0.721282 4 Cl -0.590018 5 Al 1.845835 6 Al 1.824277 7 Br -0.672976 8 Br -0.524861 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.578722 2 Cl -0.582253 3 Cl -0.721282 4 Cl -0.590018 5 Al 1.845835 6 Al 1.824277 7 Br -0.672976 8 Br -0.524861 Electronic spatial extent (au): = 3152.6346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1190 Y= 0.0688 Z= -0.0409 Tot= 0.1434 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2225 YY= -114.3312 ZZ= -103.5587 XY= -0.2062 XZ= -0.2808 YZ= 0.5790 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8517 YY= -2.9604 ZZ= 7.8121 XY= -0.2062 XZ= -0.2808 YZ= 0.5790 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.3603 YYY= -34.5403 ZZZ= 48.6445 XYY= 30.1896 XXY= -11.2595 XXZ= 21.1701 XZZ= 26.3607 YZZ= -10.2069 YYZ= 19.2204 XYZ= 0.1733 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3050.4797 YYYY= -1301.0435 ZZZZ= -635.8258 XXXY= -117.6091 XXXZ= -41.5201 YYYX= -138.9365 YYYZ= 17.7122 ZZZX= -32.3597 ZZZY= 18.9634 XXYY= -733.8399 XXZZ= -583.3215 YYZZ= -327.4722 XXYZ= 8.3892 YYXZ= -10.7374 ZZXY= -33.8869 N-N= 7.907695304800D+02 E-N=-7.165593492148D+03 KE= 2.329886528758D+03 Exact polarizability: 123.054 -2.393 110.485 0.769 -1.217 84.636 Approx polarizability: 152.615 -8.941 156.840 0.637 -1.679 122.573 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 --- -1.4179 -0.0032 -0.0026 -0.0008 1.3075 2.8005 Low frequencies --- 17.0008 55.9563 80.0686 Diagonal vibrational polarizability: 100.4372135 70.8242092 44.7371873 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 -- 17.0006 55.9562 80.0685 Red. masses -- 42.7179 41.0323 42.8285 Frc consts -- 0.0073 0.0757 0.1618 IR Inten -- 0.3965 0.0374 0.1250 Atom AN X Y Z X Y Z X Y Z 1 17 -0.52 0.16 0.05 -0.02 0.01 0.47 0.35 -0.05 0.06 2 17 0.30 0.35 -0.06 0.05 -0.04 -0.56 0.49 0.17 -0.12 3 17 0.03 -0.38 0.02 0.09 -0.11 0.08 0.10 -0.02 -0.11 4 17 -0.37 0.02 -0.10 -0.01 0.01 0.52 -0.46 0.25 -0.06 5 13 -0.06 0.03 0.00 0.01 -0.01 0.01 0.25 -0.03 -0.01 6 13 -0.03 -0.07 -0.01 0.01 -0.02 0.14 -0.10 0.15 -0.03 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 -- 92.2040 106.7230 109.6242 Red. masses -- 45.0318 36.6089 43.2929 Frc consts -- 0.2256 0.2457 0.3065 IR Inten -- 0.5506 0.0144 5.1850 Atom AN X Y Z X Y Z X Y Z 1 17 -0.07 0.09 0.49 -0.47 -0.21 -0.07 -0.05 0.01 0.27 2 17 -0.18 -0.07 -0.33 0.27 -0.17 0.07 -0.02 0.00 0.37 3 17 -0.15 0.47 -0.10 0.09 -0.18 0.06 0.00 -0.14 -0.31 4 17 0.25 0.07 -0.09 0.48 0.20 0.06 -0.20 0.08 0.57 5 13 -0.06 0.07 -0.02 0.06 -0.35 0.02 0.02 -0.02 -0.14 6 13 0.01 0.13 -0.13 0.02 0.32 0.00 0.03 -0.04 -0.27 7 35 0.16 -0.39 -0.11 0.05 0.03 -0.04 0.10 0.11 -0.40 8 35 -0.07 0.08 0.18 -0.23 0.14 -0.03 0.00 -0.07 0.14 7 8 9 A A A Frequencies -- 121.0311 148.9165 154.4317 Red. masses -- 41.5251 35.4108 36.7579 Frc consts -- 0.3584 0.4627 0.5165 IR Inten -- 7.5157 5.2521 6.2697 Atom AN X Y Z X Y Z X Y Z 1 17 0.39 -0.20 0.25 -0.11 0.10 0.28 -0.29 -0.27 0.03 2 17 0.35 0.35 0.21 -0.05 -0.11 0.28 0.40 -0.06 -0.05 3 17 -0.13 -0.02 -0.14 0.44 0.13 0.03 -0.19 0.62 -0.03 4 17 0.35 -0.24 -0.03 -0.09 0.20 -0.26 -0.22 -0.07 -0.04 5 13 -0.08 -0.07 -0.10 0.15 0.01 -0.39 0.05 -0.33 0.05 6 13 -0.22 -0.07 -0.01 0.21 0.14 0.40 0.03 -0.13 -0.02 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 -- 185.7358 211.2632 256.6550 Red. masses -- 35.9752 33.2073 39.8621 Frc consts -- 0.7312 0.8732 1.5471 IR Inten -- 0.9272 20.8081 9.5711 Atom AN X Y Z X Y Z X Y Z 1 17 0.15 -0.26 -0.04 -0.01 0.19 -0.01 0.02 0.17 -0.03 2 17 -0.02 0.30 -0.08 0.06 -0.17 0.02 0.11 -0.15 -0.01 3 17 -0.10 -0.05 0.47 0.15 0.00 -0.12 0.28 0.13 0.48 4 17 -0.01 0.37 -0.03 0.04 0.17 0.00 -0.13 -0.40 -0.02 5 13 -0.38 -0.06 0.25 0.24 0.09 0.54 0.17 0.06 0.40 6 13 0.31 0.21 -0.02 0.13 0.06 -0.62 -0.13 -0.22 0.11 7 35 -0.05 -0.04 -0.22 -0.29 -0.07 0.07 0.01 -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 -- 289.2777 384.7433 423.3455 Red. masses -- 34.0169 29.9225 30.4097 Frc consts -- 1.6772 2.6097 3.2111 IR Inten -- 48.6725 151.8115 274.7829 Atom AN X Y Z X Y Z X Y Z 1 17 -0.08 -0.34 0.05 0.02 0.07 0.04 -0.04 -0.14 -0.01 2 17 -0.22 0.28 0.01 0.05 -0.05 0.05 -0.09 0.10 -0.02 3 17 0.64 0.15 -0.12 -0.07 0.02 0.48 -0.15 -0.03 -0.19 4 17 -0.05 -0.14 0.00 -0.04 -0.09 0.05 -0.09 -0.19 0.01 5 13 -0.38 -0.08 0.06 0.05 -0.02 -0.59 0.15 0.05 0.11 6 13 -0.04 -0.10 -0.30 0.21 -0.08 -0.56 0.86 -0.12 0.13 7 35 0.07 0.03 0.11 -0.02 0.01 0.10 -0.04 0.00 0.02 8 35 -0.06 0.06 -0.01 -0.05 0.05 0.02 -0.14 0.15 -0.01 16 17 18 A A A Frequencies -- 492.9740 574.7390 614.6614 Red. masses -- 29.9207 29.4092 29.1081 Frc consts -- 4.2842 5.7237 6.4794 IR Inten -- 107.7698 121.7420 197.2071 Atom AN X Y Z X Y Z X Y Z 1 17 -0.13 -0.38 0.01 0.02 0.06 0.00 0.09 0.35 -0.01 2 17 -0.29 0.29 -0.03 -0.01 0.02 0.00 -0.24 0.27 -0.03 3 17 -0.05 -0.01 0.12 0.00 -0.02 -0.02 0.00 0.01 0.00 4 17 0.01 0.01 0.00 -0.13 -0.48 0.04 0.01 0.05 0.00 5 13 0.75 0.17 -0.02 -0.03 -0.09 0.01 0.20 -0.83 0.05 6 13 -0.23 0.07 -0.05 0.04 0.85 -0.05 0.00 -0.09 0.01 7 35 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 0.01 0.00 8 35 0.04 -0.03 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 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 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 13 and mass 26.98154 Atom 6 has atomic number 13 and mass 26.98154 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 -- 3253.197266702.883617576.46814 X 0.99971 0.02343 0.00574 Y -0.02334 0.99961 -0.01517 Z -0.00609 0.01503 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) 0.02662 0.01292 0.01143 Rotational constants (GHZ): 0.55476 0.26925 0.23820 Zero-point vibrational energy 25835.5 (Joules/Mol) 6.17482 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.46 80.51 115.20 132.66 153.55 (Kelvin) 157.72 174.14 214.26 222.19 267.23 303.96 369.27 416.21 553.56 609.10 709.28 826.92 884.36 Zero-point correction= 0.009840 (Hartree/Particle) Thermal correction to Energy= 0.022544 Thermal correction to Enthalpy= 0.023488 Thermal correction to Gibbs Free Energy= -0.034450 Sum of electronic and zero-point Energies= -2352.401266 Sum of electronic and thermal Energies= -2352.388562 Sum of electronic and thermal Enthalpies= -2352.387618 Sum of electronic and thermal Free Energies= -2352.445556 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.146 36.862 121.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.468 Vibrational 12.369 30.900 45.007 Vibration 1 0.593 1.986 6.957 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 3.328 Vibration 6 0.606 1.942 3.276 Vibration 7 0.609 1.932 3.084 Vibration 8 0.618 1.904 2.686 Vibration 9 0.620 1.898 2.617 Vibration 10 0.632 1.859 2.270 Vibration 11 0.643 1.824 2.033 Vibration 12 0.666 1.752 1.684 Vibration 13 0.686 1.694 1.478 Vibration 14 0.754 1.503 1.020 Vibration 15 0.786 1.419 0.881 Vibration 16 0.849 1.266 0.676 Vibration 17 0.931 1.086 0.495 Vibration 18 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.701362D+16 15.845942 36.486630 Total V=0 0.235566D+21 20.372113 46.908523 Vib (Bot) 0.588042D+01 0.769408 1.771628 Vib (Bot) 1 0.121859D+02 1.085856 2.500276 Vib (Bot) 2 0.369211D+01 0.567275 1.306199 Vib (Bot) 3 0.257206D+01 0.410282 0.944709 Vib (Bot) 4 0.222903D+01 0.348116 0.801566 Vib (Bot) 5 0.192041D+01 0.283395 0.652541 Vib (Bot) 6 0.186846D+01 0.271483 0.625113 Vib (Bot) 7 0.168807D+01 0.227390 0.523584 Vib (Bot) 8 0.136205D+01 0.134194 0.308993 Vib (Bot) 9 0.131130D+01 0.117701 0.271018 Vib (Bot) 10 0.107921D+01 0.033105 0.076227 Vib (Bot) 11 0.939659D+00 -0.027030 -0.062238 Vib (Bot) 12 0.758020D+00 -0.120319 -0.277046 Vib (Bot) 13 0.661332D+00 -0.179581 -0.413500 Vib (Bot) 14 0.468374D+00 -0.329407 -0.758489 Vib (Bot) 15 0.413703D+00 -0.383311 -0.882606 Vib (Bot) 16 0.335464D+00 -0.474354 -1.092240 Vib (Bot) 17 0.266528D+00 -0.574256 -1.322274 Vib (Bot) 18 0.239260D+00 -0.621130 -1.430204 Vib (V=0) 0.197505D+06 5.295579 12.193521 Vib (V=0) 1 0.126961D+02 1.103671 2.541295 Vib (V=0) 2 0.422581D+01 0.625910 1.441212 Vib (V=0) 3 0.312021D+01 0.494184 1.137901 Vib (V=0) 4 0.278442D+01 0.444734 1.024039 Vib (V=0) 5 0.248444D+01 0.395228 0.910046 Vib (V=0) 6 0.243420D+01 0.386356 0.889618 Vib (V=0) 7 0.226056D+01 0.354216 0.815612 Vib (V=0) 8 0.195093D+01 0.290241 0.668304 Vib (V=0) 9 0.190339D+01 0.279528 0.643636 Vib (V=0) 10 0.168941D+01 0.227734 0.524378 Vib (V=0) 11 0.156441D+01 0.194349 0.447506 Vib (V=0) 12 0.140807D+01 0.148625 0.342221 Vib (V=0) 13 0.132907D+01 0.123548 0.284481 Vib (V=0) 14 0.118511D+01 0.073758 0.169835 Vib (V=0) 15 0.114896D+01 0.060305 0.138858 Vib (V=0) 16 0.110211D+01 0.042225 0.097226 Vib (V=0) 17 0.106660D+01 0.028002 0.064478 Vib (V=0) 18 0.105430D+01 0.022963 0.052874 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460114D+07 6.662866 15.341816 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007210 0.000030033 0.000000108 2 17 -0.000017355 -0.000034214 -0.000005185 3 17 -0.000155472 0.000026948 -0.000052994 4 17 -0.000013283 0.000040697 -0.000003779 5 13 0.000015951 0.000042259 -0.000167429 6 13 -0.000011399 -0.000048225 0.000220243 7 35 0.000204268 -0.000058660 0.000011140 8 35 -0.000015500 0.000001163 -0.000002103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220243 RMS 0.000081286 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 --- 0.00049 0.00499 0.01061 0.01614 0.01628 Eigenvalues --- 0.01989 0.02354 0.02953 0.03582 0.05003 Eigenvalues --- 0.07034 0.11201 0.12336 0.17647 0.23732 Eigenvalues --- 0.28369 0.38260 0.42187 Angle between quadratic step and forces= 69.07 degrees. Linear search not attempted -- first point. TrRot= 0.000337 -0.000002 -0.000010 0.000051 -0.000014 0.000051 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.83478 -0.00001 0.00000 0.00628 0.00705 4.84183 Y1 -4.25506 0.00003 0.00000 0.00176 0.00225 -4.25281 Z1 0.37094 0.00000 0.00000 0.00085 0.00091 0.37185 X2 6.40726 -0.00002 0.00000 -0.00463 -0.00456 6.40270 Y2 2.46145 -0.00003 0.00000 0.00350 0.00415 2.46560 Z2 0.78928 -0.00001 0.00000 0.00058 0.00066 0.78994 X3 0.59438 -0.00016 0.00000 -0.00294 -0.00267 0.59171 Y3 0.10495 0.00003 0.00000 -0.00555 -0.00549 0.09946 Z3 3.39291 -0.00005 0.00000 -0.00090 -0.00091 3.39201 X4 -3.48089 -0.00001 0.00000 0.00625 0.00608 -3.47481 Y4 4.78557 0.00004 0.00000 0.00176 0.00140 4.78697 Z4 0.64187 0.00000 0.00000 -0.00074 -0.00080 0.64107 X5 3.75209 0.00002 0.00000 0.00001 0.00039 3.75248 Y5 -0.45188 0.00004 0.00000 -0.00001 0.00037 -0.45151 Z5 0.46022 -0.00017 0.00000 -0.00368 -0.00364 0.45658 X6 -2.40829 -0.00001 0.00000 -0.00088 -0.00065 -2.40894 Y6 0.98651 -0.00005 0.00000 -0.00083 -0.00108 0.98542 Z6 0.36132 0.00022 0.00000 0.00399 0.00394 0.36526 X7 0.77181 0.00020 0.00000 0.00088 0.00121 0.77303 Y7 0.46388 -0.00006 0.00000 -0.00659 -0.00651 0.45737 Z7 -3.05082 0.00001 0.00000 -0.00001 -0.00001 -3.05083 X8 -5.32934 -0.00002 0.00000 -0.00742 -0.00686 -5.33620 Y8 -2.16667 0.00000 0.00000 0.00546 0.00490 -2.16176 Z8 0.22239 0.00000 0.00000 -0.00007 -0.00016 0.22224 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.007051 0.001800 NO RMS Displacement 0.003637 0.001200 NO Predicted change in Energy=-1.272674D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RB3LYP|Gen|Al2Br2Cl4|ZA511|12-Dec- 2014|0||# freq b3lyp/gen geom=connectivity gfinput integral=grid=ultra fine pseudo=read||ZA STRCUTURE 3 freq PPP||0,1|Cl,2.558456,-2.251682,0 .196291|Cl,3.390578,1.302542,0.41767|Cl,0.314531,0.055536,1.795452|Cl, -1.842008,2.532414,0.339662|Al,1.985521,-0.239125,0.243536|Al,-1.27441 3,0.522037,0.191202|Br,0.408426,0.245476,-1.614425|Br,-2.820165,-1.146 551,0.117686||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.4111061|RMSD =2.108e-009|RMSF=8.129e-005|ZeroPoint=0.0098402|Thermal=0.0225439|Dipo le=0.0468046,0.027068,0.0160817|DipoleDeriv=-0.4935563,0.1639947,-0.01 38433,0.2821825,-0.9173335,0.0054507,-0.0165158,-0.0041793,-0.3252757, 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,0.00414827,-0.00245730,0.00382221,-0.00229217,0.00113357,-0.00154859, -0.00083788,0.00345944,0.00112358,0.00418454,-0.00182070,-0.00389847,0 .00420736,-0.00910624,0.00411516,0.00203833,-0.00827658,-0.00060518,-0 .00898683,0.01625722,-0.00210797,0.00141273,0.00051388,-0.00296601,-0. 00031914,0.00006273,0.00083991,0.00121185,-0.01794069,0.00239893,-0.00 146221,0.00030540,-0.01720392,0.00585934,-0.03669151,0.01869367,-0.002 51485,-0.03592506,-0.00165778,-0.00436137,0.08904707,-0.00051267,0.000 81081,-0.00001690,-0.00078832,-0.00034326,-0.00006822,-0.00575298,-0.0 0247813,-0.00210385,0.00150350,-0.00030463,0.00003163,0.00285137,-0.00 100131,0.00002752,-0.06051260,-0.05799836,-0.00277797,-0.00513849,-0.0 0246162,0.00200318,0.06835018,-0.00016687,0.00083994,-0.00002416,-0.00 037082,0.00007118,-0.00007013,-0.00197571,0.00107519,-0.00006048,-0.00 397159,-0.00632034,-0.00042273,0.00128748,-0.00154028,0.00022274,-0.05 623070,-0.07180960,-0.00303451,-0.00234830,0.00081059,0.00017365,0.063 77650,0.07687332,-0.00002177,-0.00001559,0.00050720,-0.00005132,-0.000 01757,0.00063261,-0.00544961,-0.00131960,0.00090712,-0.00026117,-0.000 65282,0.00243613,0.00033605,0.00005709,-0.00399396,-0.00217088,-0.0026 1977,-0.00791747,0.00471408,0.00135265,0.00062818,0.00290462,0.0032156 1,0.00680018||0.00000721,-0.00003003,-0.00000011,0.00001735,0.00003421 ,0.00000519,0.00015547,-0.00002695,0.00005299,0.00001328,-0.00004070,0 .00000378,-0.00001595,-0.00004226,0.00016743,0.00001140,0.00004823,-0. 00022024,-0.00020427,0.00005866,-0.00001114,0.00001550,-0.00000116,0.0 0000210|||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 12 19:22:22 2014.