Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4116. 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 18-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid proje ct\Al2Cl4Br2\2 Br bridge\D2H freq in.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 1.78654 0.00104 0. Br -1.78654 -0.00104 0. Al 0. 0. 1.73312 Cl 0. 1.82872 2.75202 Cl 0. -1.82872 2.75202 Cl 0. 1.82872 -2.75202 Cl 0. -1.82872 -2.75202 Al 0. 0. -1.73312 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 35 0 1.786544 0.001036 0.000000 2 35 0 -1.786544 -0.001036 0.000000 3 13 0 0.000000 0.000000 1.733122 4 17 0 0.000000 1.828723 2.752022 5 17 0 0.000000 -1.828723 2.752022 6 17 0 0.000000 1.828723 -2.752022 7 17 0 0.000000 -1.828723 -2.752022 8 13 0 0.000000 0.000000 -1.733122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.573089 0.000000 3 Al 2.489067 2.489067 0.000000 4 Cl 3.755769 3.756778 2.093415 0.000000 5 Cl 3.756778 3.755769 2.093415 3.657446 0.000000 6 Cl 3.755769 3.756778 4.843629 5.504044 6.608435 7 Cl 3.756778 3.755769 4.843629 6.608435 5.504044 8 Al 2.489067 2.489067 3.466244 4.843629 4.843629 6 7 8 6 Cl 0.000000 7 Cl 3.657446 0.000000 8 Al 2.093415 2.093415 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Al.Al),SGH(Br2),X(Cl4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.786544 0.001036 0.000000 2 35 0 -1.786544 -0.001036 0.000000 3 13 0 0.000000 0.000000 1.733122 4 17 0 0.000000 1.828723 2.752022 5 17 0 0.000000 -1.828723 2.752022 6 17 0 0.000000 1.828723 -2.752022 7 17 0 0.000000 -1.828723 -2.752022 8 13 0 0.000000 0.000000 -1.733122 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201786 0.2991778 0.2929344 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 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 2 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 3 13 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 17 No pseudopotential on this center. 8 13 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 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 **** 2 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 **** 3 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 **** 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.1398310000D+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 **** There are 36 symmetry adapted cartesian basis functions of AG symmetry. There are 29 symmetry adapted cartesian basis functions of BG symmetry. There are 32 symmetry adapted cartesian basis functions of AU symmetry. There are 33 symmetry adapted cartesian basis functions of BU symmetry. There are 34 symmetry adapted basis functions of AG symmetry. There are 28 symmetry adapted basis functions of BG symmetry. There are 30 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0809604605 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.51D-03 NBF= 34 28 30 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 34 28 30 32 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. Initial guess orbital symmetries: Occupied (BG) (AU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (AU) (BG) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (AU) (AU) (AG) (BU) (BG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (AU) (BU) (BG) (BG) (BU) (AG) Virtual (AG) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BG) (AU) (BG) (BU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BG) (BU) (BG) (BU) (AU) (BU) (BG) (AG) (AU) (AU) (BU) (AG) (BG) (BG) (BU) (AG) (AU) (BU) (BG) (BU) (BG) (AU) (AG) (AG) (AU) (AG) (AU) (BG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37637900. 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) = -2352.40630790 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=37569792. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.15D-14 8.33D-09 XBig12= 9.51D+01 3.63D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.15D-14 8.33D-09 XBig12= 1.08D+01 8.53D-01. 12 vectors produced by pass 2 Test12= 3.15D-14 8.33D-09 XBig12= 3.32D-01 1.71D-01. 12 vectors produced by pass 3 Test12= 3.15D-14 8.33D-09 XBig12= 2.60D-02 3.26D-02. 12 vectors produced by pass 4 Test12= 3.15D-14 8.33D-09 XBig12= 2.70D-04 4.80D-03. 12 vectors produced by pass 5 Test12= 3.15D-14 8.33D-09 XBig12= 4.11D-06 4.31D-04. 12 vectors produced by pass 6 Test12= 3.15D-14 8.33D-09 XBig12= 1.28D-08 1.97D-05. 4 vectors produced by pass 7 Test12= 3.15D-14 8.33D-09 XBig12= 4.02D-11 1.26D-06. 3 vectors produced by pass 8 Test12= 3.15D-14 8.33D-09 XBig12= 9.95D-14 6.75D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 91 with 12 vectors. Isotropic polarizability for W= 0.000000 107.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (AU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AU) (AU) (BG) (BG) (AG) (BU) Virtual (AG) (AU) (BU) (AU) (AG) (BG) (BU) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BG) (AU) (AG) (BG) (BU) (AG) (AG) (AU) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (BG) (BU) (AU) (BU) (AG) (BG) (AU) (AU) (BU) (AG) (BG) (BG) (BU) (AG) (AU) (BU) (BG) (BU) (BG) (AU) (AG) (AG) (AU) (AG) (AU) (BG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53734-101.53734-101.53733-101.53732 -56.15903 Alpha occ. eigenvalues -- -56.15903 -9.47113 -9.47111 -9.47108 -9.47108 Alpha occ. eigenvalues -- -7.23076 -7.23076 -7.23074 -7.23074 -7.22606 Alpha occ. eigenvalues -- -7.22605 -7.22603 -7.22602 -7.22587 -7.22585 Alpha occ. eigenvalues -- -7.22585 -7.22584 -4.24813 -4.24813 -2.80223 Alpha occ. eigenvalues -- -2.80223 -2.80141 -2.80140 -2.79923 -2.79922 Alpha occ. eigenvalues -- -0.85447 -0.84201 -0.83147 -0.83134 -0.83027 Alpha occ. eigenvalues -- -0.82364 -0.49397 -0.48454 -0.43062 -0.42576 Alpha occ. eigenvalues -- -0.41813 -0.40559 -0.40316 -0.38055 -0.37064 Alpha occ. eigenvalues -- -0.36917 -0.35835 -0.35662 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34689 -0.34238 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06861 -0.06241 -0.03014 0.01476 0.01666 Alpha virt. eigenvalues -- 0.02762 0.02921 0.04716 0.08945 0.11970 Alpha virt. eigenvalues -- 0.13536 0.14951 0.16250 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32012 0.32840 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34032 0.34117 0.34780 0.41252 0.43197 Alpha virt. eigenvalues -- 0.43426 0.43573 0.45075 0.45511 0.46127 Alpha virt. eigenvalues -- 0.48470 0.50126 0.50692 0.53933 0.55144 Alpha virt. eigenvalues -- 0.55992 0.57301 0.59709 0.60595 0.61073 Alpha virt. eigenvalues -- 0.61899 0.62562 0.62891 0.64008 0.67435 Alpha virt. eigenvalues -- 0.68142 0.68428 0.79571 0.84947 0.85003 Alpha virt. eigenvalues -- 0.85080 0.85221 0.85304 0.85406 0.85561 Alpha virt. eigenvalues -- 0.86537 0.89333 0.90279 0.91716 0.92676 Alpha virt. eigenvalues -- 0.94965 0.95382 0.98989 1.01988 1.20469 Alpha virt. eigenvalues -- 1.21263 1.27171 1.27702 19.05674 19.81350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.815558 -0.047327 0.213390 -0.017848 -0.017804 -0.017848 2 Br -0.047327 6.815558 0.213390 -0.017804 -0.017848 -0.017804 3 Al 0.213390 0.213390 11.303615 0.412359 0.412359 -0.004224 4 Cl -0.017848 -0.017804 0.412359 16.828081 -0.017309 0.000048 5 Cl -0.017804 -0.017848 0.412359 -0.017309 16.828081 -0.000001 6 Cl -0.017848 -0.017804 -0.004224 0.000048 -0.000001 16.828081 7 Cl -0.017804 -0.017848 -0.004224 -0.000001 0.000048 -0.017309 8 Al 0.213390 0.213390 -0.036969 -0.004224 -0.004224 0.412359 7 8 1 Br -0.017804 0.213390 2 Br -0.017848 0.213390 3 Al -0.004224 -0.036969 4 Cl -0.000001 -0.004224 5 Cl 0.000048 -0.004224 6 Cl -0.017309 0.412359 7 Cl 16.828081 0.412359 8 Al 0.412359 11.303615 Mulliken charges: 1 1 Br -0.123706 2 Br -0.123706 3 Al 0.490305 4 Cl -0.183300 5 Cl -0.183300 6 Cl -0.183300 7 Cl -0.183300 8 Al 0.490305 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.123706 2 Br -0.123706 3 Al 0.490305 4 Cl -0.183300 5 Cl -0.183300 6 Cl -0.183300 7 Cl -0.183300 8 Al 0.490305 APT charges: 1 1 Br -0.671901 2 Br -0.671901 3 Al 1.848017 4 Cl -0.588058 5 Cl -0.588058 6 Cl -0.588058 7 Cl -0.588058 8 Al 1.848017 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br -0.671901 2 Br -0.671901 3 Al 1.848017 4 Cl -0.588058 5 Cl -0.588058 6 Cl -0.588058 7 Cl -0.588058 8 Al 1.848017 Electronic spatial extent (au): = 3338.0311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.1797 YY= -114.1684 ZZ= -115.7101 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1731 YY= -2.8157 ZZ= -4.3574 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -708.4723 YYYY= -1154.9051 ZZZZ= -2990.6921 XXXY= -0.1562 XXXZ= 0.0000 YYYX= -0.1658 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -317.4440 XXZZ= -580.2210 YYZZ= -710.0777 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0445 N-N= 7.500809604605D+02 E-N=-7.084838027349D+03 KE= 2.329847027185D+03 Symmetry AG KE= 6.634866434220D+02 Symmetry BG KE= 5.013607957655D+02 Symmetry AU KE= 6.614387562971D+02 Symmetry BU KE= 5.035608317005D+02 Exact polarizability: 90.434 0.019 105.369 0.000 0.000 125.346 Approx polarizability: 133.304 0.039 148.798 0.000 0.000 155.072 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.4044 -5.3594 -3.5626 -0.0017 0.0025 0.0031 Low frequencies --- 14.7098 63.2663 86.0766 Diagonal vibrational polarizability: 47.7361154 76.2232477 102.7605244 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 BU AU AG Frequencies -- 14.7098 63.2663 86.0761 Red. masses -- 41.0128 34.9689 47.7340 Frc consts -- 0.0052 0.0825 0.2084 IR Inten -- 0.3443 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.01 -0.38 0.00 2 35 0.00 -0.26 0.00 0.00 0.00 0.00 -0.01 0.38 0.00 3 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 17 0.00 0.27 -0.37 0.50 0.00 0.00 -0.42 0.01 -0.03 5 17 0.00 0.27 0.37 -0.50 0.00 0.00 0.42 -0.01 -0.03 6 17 0.00 0.27 0.37 -0.50 0.00 0.00 -0.42 0.01 0.03 7 17 0.00 0.27 -0.37 0.50 0.00 0.00 0.42 -0.01 0.03 8 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 5 6 AG BU BG Frequencies -- 86.8642 107.5926 111.0607 Red. masses -- 36.1979 44.4353 32.7365 Frc consts -- 0.1609 0.3031 0.2379 IR Inten -- 0.0000 4.5837 0.0000 Atom AN X Y Z X Y Z X Y Z 1 35 -0.15 -0.02 0.00 0.33 0.00 0.00 0.00 0.00 0.00 2 35 0.15 0.02 0.00 0.33 0.00 0.00 0.00 0.00 0.00 3 13 0.00 0.00 0.20 0.14 0.00 0.00 0.00 0.37 0.00 4 17 -0.02 -0.13 0.45 -0.43 0.00 0.00 0.00 0.17 0.39 5 17 0.02 0.13 0.45 -0.43 0.00 0.00 0.00 0.17 -0.39 6 17 -0.02 -0.13 -0.45 -0.43 0.00 0.00 0.00 -0.17 0.39 7 17 0.02 0.13 -0.45 -0.43 0.00 0.00 0.00 -0.17 -0.39 8 13 0.00 0.00 -0.20 0.14 0.00 0.00 0.00 -0.37 0.00 7 8 9 AU BG BU Frequencies -- 125.6627 134.8682 138.3642 Red. masses -- 40.8774 47.1128 39.3289 Frc consts -- 0.3803 0.5049 0.4436 IR Inten -- 8.1567 0.0000 7.0428 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 0.27 0.00 0.00 0.39 0.00 0.27 0.00 2 35 0.00 0.00 0.27 0.00 0.00 -0.39 0.00 0.27 0.00 3 13 0.00 0.00 0.14 -0.30 0.00 0.00 0.00 -0.34 0.00 4 17 0.00 0.28 -0.35 0.36 0.00 0.00 0.00 -0.17 -0.36 5 17 0.00 -0.28 -0.35 0.36 0.00 0.00 0.00 -0.17 0.36 6 17 0.00 -0.28 -0.35 -0.36 0.00 0.00 0.00 -0.17 0.36 7 17 0.00 0.28 -0.35 -0.36 0.00 0.00 0.00 -0.17 -0.36 8 13 0.00 0.00 0.14 0.30 0.00 0.00 0.00 -0.34 0.00 10 11 12 AG BG AU Frequencies -- 162.6680 197.0999 241.0791 Red. masses -- 53.6345 30.8995 37.0010 Frc consts -- 0.8362 0.7073 1.2670 IR Inten -- 0.0000 0.0000 99.6633 Atom AN X Y Z X Y Z X Y Z 1 35 0.48 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.25 2 35 -0.48 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 0.25 3 13 0.00 0.00 -0.29 0.68 0.00 0.00 0.00 0.00 -0.47 4 17 0.00 -0.27 0.15 -0.02 0.00 0.00 0.00 -0.31 -0.10 5 17 0.00 0.27 0.15 -0.02 0.00 0.00 0.00 0.31 -0.10 6 17 0.00 -0.27 -0.15 0.02 0.00 0.00 0.00 0.31 -0.10 7 17 0.00 0.27 -0.15 0.02 0.00 0.00 0.00 -0.31 -0.10 8 13 0.00 0.00 0.29 -0.68 0.00 0.00 0.00 0.00 -0.47 13 14 15 AG BU AU Frequencies -- 246.8302 341.4393 467.3065 Red. masses -- 36.5299 30.2318 30.5909 Frc consts -- 1.3113 2.0765 3.9359 IR Inten -- 0.0000 160.6345 346.5955 Atom AN X Y Z X Y Z X Y Z 1 35 0.23 0.00 0.00 0.17 0.00 0.00 0.00 0.00 -0.03 2 35 -0.23 0.00 0.00 0.17 0.00 0.00 0.00 0.00 -0.03 3 13 0.00 0.00 0.45 -0.68 0.00 0.00 0.00 0.00 0.53 4 17 0.00 0.34 0.11 0.07 0.00 0.00 0.00 -0.28 -0.17 5 17 0.00 -0.34 0.11 0.07 0.00 0.00 0.00 0.28 -0.17 6 17 0.00 0.34 -0.11 0.07 0.00 0.00 0.00 0.28 -0.17 7 17 0.00 -0.34 -0.11 0.07 0.00 0.00 0.00 -0.28 -0.17 8 13 0.00 0.00 -0.45 -0.68 0.00 0.00 0.00 0.00 0.53 16 17 18 AG BG BU Frequencies -- 493.9961 608.1392 616.3556 Red. masses -- 30.0646 29.1546 29.0951 Frc consts -- 4.3227 6.3528 6.5123 IR Inten -- 0.0000 0.0000 331.7861 Atom AN X Y Z X Y Z X Y Z 1 35 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 35 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 13 0.00 0.00 0.56 0.00 0.60 0.00 0.00 0.61 0.00 4 17 0.00 -0.26 -0.16 0.00 -0.23 -0.12 0.00 -0.23 -0.12 5 17 0.00 0.26 -0.16 0.00 -0.23 0.12 0.00 -0.23 0.12 6 17 0.00 -0.26 0.16 0.00 0.23 -0.12 0.00 -0.23 0.12 7 17 0.00 0.26 0.16 0.00 0.23 0.12 0.00 -0.23 -0.12 8 13 0.00 0.00 -0.56 0.00 -0.60 0.00 0.00 0.61 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 13 and mass 26.98154 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 17 and mass 34.96885 Atom 8 has atomic number 13 and mass 26.98154 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3469.464296032.337436160.90601 X 0.00000 0.99997 -0.00811 Y 0.00000 0.00811 0.99997 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02496 0.01436 0.01406 Rotational constants (GHZ): 0.52018 0.29918 0.29293 Zero-point vibrational energy 25381.0 (Joules/Mol) 6.06621 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.16 91.03 123.84 124.98 154.80 (Kelvin) 159.79 180.80 194.04 199.07 234.04 283.58 346.86 355.13 491.25 672.35 710.75 874.98 886.80 Zero-point correction= 0.009667 (Hartree/Particle) Thermal correction to Energy= 0.022527 Thermal correction to Enthalpy= 0.023471 Thermal correction to Gibbs Free Energy= -0.034195 Sum of electronic and zero-point Energies= -2352.396641 Sum of electronic and thermal Energies= -2352.383781 Sum of electronic and thermal Enthalpies= -2352.382837 Sum of electronic and thermal Free Energies= -2352.440503 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.136 36.950 121.369 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 31.844 Vibrational 12.358 30.988 46.058 Vibration 1 0.593 1.986 7.244 Vibration 2 0.597 1.972 4.353 Vibration 3 0.601 1.959 3.747 Vibration 4 0.601 1.958 3.729 Vibration 5 0.606 1.943 3.312 Vibration 6 0.607 1.940 3.250 Vibration 7 0.611 1.927 3.011 Vibration 8 0.613 1.919 2.875 Vibration 9 0.614 1.915 2.826 Vibration 10 0.623 1.888 2.519 Vibration 11 0.636 1.844 2.160 Vibration 12 0.658 1.777 1.795 Vibration 13 0.661 1.768 1.753 Vibration 14 0.721 1.593 1.205 Vibration 15 0.825 1.323 0.745 Vibration 16 0.850 1.263 0.673 Vibration 17 0.967 1.015 0.436 Vibration 18 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.535475D+16 15.728739 36.216761 Total V=0 0.149727D+21 20.175300 46.455345 Vib (Bot) 0.101639D+02 1.007059 2.318839 Vib (Bot) 1 0.140846D+02 1.148744 2.645080 Vib (Bot) 2 0.326275D+01 0.513584 1.182571 Vib (Bot) 3 0.239024D+01 0.378442 0.871394 Vib (Bot) 4 0.236824D+01 0.374426 0.862148 Vib (Bot) 5 0.190455D+01 0.279792 0.644246 Vib (Bot) 6 0.184372D+01 0.265696 0.611788 Vib (Bot) 7 0.162406D+01 0.210602 0.484928 Vib (Bot) 8 0.150971D+01 0.178894 0.411920 Vib (Bot) 9 0.147021D+01 0.167380 0.385408 Vib (Bot) 10 0.124178D+01 0.094046 0.216549 Vib (Bot) 11 0.101276D+01 0.005507 0.012679 Vib (Bot) 12 0.812946D+00 -0.089938 -0.207091 Vib (Bot) 13 0.791894D+00 -0.101333 -0.233328 Vib (Bot) 14 0.543335D+00 -0.264932 -0.610029 Vib (Bot) 15 0.361768D+00 -0.441570 -1.016753 Vib (Bot) 16 0.334470D+00 -0.475643 -1.095208 Vib (Bot) 17 0.243478D+00 -0.613541 -1.412729 Vib (Bot) 18 0.238179D+00 -0.623097 -1.434734 Vib (V=0) 0.284197D+06 5.453619 12.557423 Vib (V=0) 1 0.145934D+02 1.164158 2.680573 Vib (V=0) 2 0.380084D+01 0.579880 1.335222 Vib (V=0) 3 0.294198D+01 0.468639 1.079082 Vib (V=0) 4 0.292045D+01 0.465449 1.071737 Vib (V=0) 5 0.246909D+01 0.392537 0.903849 Vib (V=0) 6 0.241032D+01 0.382075 0.879759 Vib (V=0) 7 0.219928D+01 0.342281 0.788132 Vib (V=0) 8 0.209036D+01 0.320220 0.737335 Vib (V=0) 9 0.205291D+01 0.312370 0.719258 Vib (V=0) 10 0.183867D+01 0.264503 0.609040 Vib (V=0) 11 0.162946D+01 0.212044 0.488249 Vib (V=0) 12 0.145440D+01 0.162684 0.374594 Vib (V=0) 13 0.143653D+01 0.157316 0.362233 Vib (V=0) 14 0.123839D+01 0.092856 0.213808 Vib (V=0) 15 0.111715D+01 0.048112 0.110782 Vib (V=0) 16 0.110156D+01 0.042007 0.096724 Vib (V=0) 17 0.105613D+01 0.023718 0.054612 Vib (V=0) 18 0.105383D+01 0.022771 0.052432 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.203242D+07 6.308013 14.524736 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000035384 -0.000020923 0.000000000 2 35 -0.000035384 0.000020923 0.000000000 3 13 0.000000000 0.000000000 0.000040612 4 17 -0.000010229 0.000013234 0.000005001 5 17 0.000010229 -0.000013234 0.000005001 6 17 -0.000010229 0.000013234 -0.000005001 7 17 0.000010229 -0.000013234 -0.000005001 8 13 0.000000000 0.000000000 -0.000040612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040612 RMS 0.000018140 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 --- 0.00035 0.00530 0.01025 0.01523 0.01529 Eigenvalues --- 0.02031 0.02451 0.02861 0.03288 0.04715 Eigenvalues --- 0.06396 0.09887 0.11519 0.15687 0.25839 Eigenvalues --- 0.28463 0.41377 0.42354 Angle between quadratic step and forces= 48.88 degrees. ClnCor: largest displacement from symmetrization is 1.27D-11 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.08D-14 for atom 5. TrRot= 0.000000 0.000000 0.000000 0.000026 0.000000 0.000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.37608 0.00004 0.00000 0.00008 0.00008 3.37616 Y1 0.00196 -0.00002 0.00000 -0.00150 -0.00133 0.00063 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.37608 -0.00004 0.00000 -0.00008 -0.00008 -3.37616 Y2 -0.00196 0.00002 0.00000 0.00150 0.00133 -0.00063 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 3.27513 0.00004 0.00000 0.00061 0.00061 3.27574 X4 0.00000 -0.00001 0.00000 -0.00047 -0.00065 -0.00065 Y4 3.45579 0.00001 0.00000 0.00016 0.00016 3.45595 Z4 5.20057 0.00001 0.00000 0.00043 0.00043 5.20099 X5 0.00000 0.00001 0.00000 0.00047 0.00065 0.00065 Y5 -3.45579 -0.00001 0.00000 -0.00016 -0.00016 -3.45595 Z5 5.20057 0.00001 0.00000 0.00043 0.00043 5.20099 X6 0.00000 -0.00001 0.00000 -0.00047 -0.00065 -0.00065 Y6 3.45579 0.00001 0.00000 0.00016 0.00016 3.45595 Z6 -5.20057 -0.00001 0.00000 -0.00043 -0.00043 -5.20099 X7 0.00000 0.00001 0.00000 0.00047 0.00065 0.00065 Y7 -3.45579 -0.00001 0.00000 -0.00016 -0.00016 -3.45595 Z7 -5.20057 -0.00001 0.00000 -0.00043 -0.00043 -5.20099 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -3.27513 -0.00004 0.00000 -0.00061 -0.00061 -3.27574 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001326 0.001800 YES RMS Displacement 0.000532 0.001200 YES Predicted change in Energy=-7.720275D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP69|Freq|RB3LYP|Gen|Al2Br2Cl4|SS2510|18-N ov-2013|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||Tit le Card Required||0,1|Br,1.786544,0.001036,0.|Br,-1.786544,-0.001036,0 .|Al,0.,0.,1.733122|Cl,0.,1.828723,2.752022|Cl,0.,-1.828723,2.752022|C l,0.,1.828723,-2.752022|Cl,0.,-1.828723,-2.752022|Al,0.,0.,-1.733122|| Version=EM64W-G09RevD.01|State=1-AG|HF=-2352.4063079|RMSD=4.504e-009|R MSF=1.814e-005|ZeroPoint=0.0096671|Thermal=0.0225267|Dipole=0.,0.,0.|D ipoleDeriv=-0.7370547,-0.0001893,0.,-0.0002926,-0.2778856,0.,0.,0.,-1. 0007619,-0.7370547,-0.0001893,0.,-0.0002926,-0.2778856,0.,0.,0.,-1.000 7619,1.3912301,0.0002461,0.,0.0001737,1.889385,0.,0.,0.,2.2634373,-0.3 270877,-0.0000284,0.0000276,0.0000594,-0.8057497,-0.3668919,0.0000409, -0.2488371,-0.6313377,-0.3270877,-0.0000284,-0.0000276,0.0000594,-0.80 57497,0.3668919,-0.0000409,0.2488371,-0.6313377,-0.3270877,-0.0000284, -0.0000276,0.0000594,-0.8057497,0.3668919,-0.0000409,0.2488371,-0.6313 377,-0.3270877,-0.0000284,0.0000276,0.0000594,-0.8057497,-0.3668919,0. 0000409,-0.2488371,-0.6313377,1.3912301,0.0002461,0.,0.0001737,1.88938 5,0.,0.,0.,2.2634373|Polar=90.4336767,0.0194696,105.3687931,0.,0.,125. 345904|PG=C02H [C2(Al1.Al1),SGH(Br2),X(Cl4)]|NImag=0||0.08447060,0.000 03728,0.01366023,0.,0.,0.05676913,-0.01643035,-0.00001054,0.,0.0844706 0,-0.00001054,0.00297356,0.,0.00003728,0.01366023,0.,0.,0.00649710,0., 0.,0.05676913,-0.03552793,-0.00001734,0.00970845,-0.03552793,-0.000017 34,-0.00970845,0.06605436,-0.00001532,-0.00764137,0.00000530,-0.000015 32,-0.00764137,-0.00000530,0.00001483,0.26258331,0.01900470,0.00001060 ,-0.02301401,-0.01900470,-0.00001060,-0.02301401,0.,0.,0.14510043,0.00 075283,0.00261489,0.00511634,0.00075498,-0.00261092,-0.00510710,-0.008 96254,0.00000181,-0.00000075,0.00793690,0.00068453,-0.00033815,-0.0034 9857,-0.00068259,-0.00033737,-0.00349394,0.00000184,-0.12489546,-0.061 39834,-0.00000398,0.13380269,0.00225380,-0.00373511,-0.00431620,-0.002 24623,-0.00372848,-0.00430290,-0.00000098,-0.06409372,-0.04453384,-0.0 0000868,0.06942717,0.04933725,0.00075498,-0.00261092,0.00510710,0.0007 5283,0.00261489,-0.00511634,-0.00896254,0.00000181,0.00000075,0.002772 39,-0.00000002,-0.00000005,0.00793690,-0.00068259,-0.00033737,0.003493 94,0.00068453,-0.00033815,0.00349857,0.00000184,-0.12489546,0.06139834 ,-0.00000002,-0.00771162,0.00213205,-0.00000398,0.13380269,0.00224623, 0.00372848,-0.00430290,-0.00225380,0.00373511,-0.00431620,0.00000098,0 .06409372,-0.04453384,0.00000005,-0.00213205,0.00240239,0.00000868,-0. 06942717,0.04933725,0.00075283,0.00261489,-0.00511634,0.00075498,-0.00 261092,0.00510710,-0.00464092,-0.00000168,-0.00000001,0.00062701,-0.00 000031,-0.00000035,0.00075935,0.00000020,0.00000022,0.00793690,0.00068 453,-0.00033815,0.00349857,-0.00068259,-0.00033737,0.00349394,0.000000 33,-0.00136315,-0.00222074,-0.00000031,0.00098931,0.00056108,0.0000002 0,-0.00014626,0.00056394,-0.00000398,0.13380269,-0.00225380,0.00373511 ,-0.00431620,0.00224623,0.00372848,-0.00430290,-0.00000270,-0.00000096 ,0.00274455,0.00000035,-0.00056108,-0.00068379,0.00000022,0.00056394,- 0.00064746,0.00000868,-0.06942717,0.04933725,0.00075498,-0.00261092,-0 .00510710,0.00075283,0.00261489,0.00511634,-0.00464092,-0.00000168,0.0 0000001,0.00075935,0.00000020,-0.00000022,0.00062701,-0.00000031,0.000 00035,0.00277239,-0.00000002,0.00000005,0.00793690,-0.00068259,-0.0003 3737,-0.00349394,0.00068453,-0.00033815,-0.00349857,0.00000033,-0.0013 6315,0.00222074,0.00000020,-0.00014626,-0.00056394,-0.00000031,0.00098 931,-0.00056108,-0.00000002,-0.00771162,-0.00213205,-0.00000398,0.1338 0269,-0.00224623,-0.00372848,-0.00430290,0.00225380,-0.00373511,-0.004 31620,0.00000270,0.00000096,0.00274455,-0.00000022,-0.00056394,-0.0006 4746,-0.00000035,0.00056108,-0.00068379,-0.00000005,0.00213205,0.00240 239,-0.00000868,0.06942717,0.04933725,-0.03552793,-0.00001734,-0.00970 845,-0.03552793,-0.00001734,0.00970845,0.03220841,0.00001552,0.,-0.004 64092,0.00000033,0.00000270,-0.00464092,0.00000033,-0.00000270,-0.0089 6254,0.00000184,0.00000098,-0.00896254,0.00000184,-0.00000098,0.066054 36,-0.00001532,-0.00764137,-0.00000530,-0.00001532,-0.00764137,0.00000 530,0.00001552,0.00521664,0.,-0.00000168,-0.00136315,0.00000096,-0.000 00168,-0.00136315,-0.00000096,0.00000181,-0.12489546,0.06409372,0.0000 0181,-0.12489546,-0.06409372,0.00001483,0.26258331,-0.01900470,-0.0000 1060,-0.02301402,0.01900470,0.00001060,-0.02301402,0.,0.,-0.01549381,0 .00000001,0.00222074,0.00274455,-0.00000001,-0.00222074,0.00274455,0.0 0000075,0.06139834,-0.04453384,-0.00000075,-0.06139834,-0.04453384,0., 0.,0.14510043||-0.00003538,0.00002092,0.,0.00003538,-0.00002092,0.,0., 0.,-0.00004061,0.00001023,-0.00001323,-0.00000500,-0.00001023,0.000013 23,-0.00000500,0.00001023,-0.00001323,0.00000500,-0.00001023,0.0000132 3,0.00000500,0.,0.,0.00004061|||@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 15:38:11 2013.