Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2728. 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_4\HC_AL2BR2CL4_ISO4_OPT2 _FREQ1.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 ISO4 OPT2 FREQ1 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62264 0. Al 0. -1.62264 0. Cl 0. 0. 1.62729 Cl 0. 0. -1.62729 Cl -1.83602 2.62911 0. Cl 1.83602 -2.62911 0. Br 1.97427 2.75232 0. Br -1.97427 -2.75232 0. 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 0.000000 1.622644 0.000000 2 13 0 0.000000 -1.622644 0.000000 3 17 0 0.000000 0.000000 1.627293 4 17 0 0.000000 0.000000 -1.627293 5 17 0 -1.836015 2.629110 0.000000 6 17 0 1.836015 -2.629110 0.000000 7 35 0 1.974274 2.752321 0.000000 8 35 0 -1.974274 -2.752321 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245288 0.000000 3 Cl 2.298055 2.298055 0.000000 4 Cl 2.298055 2.298055 3.254586 0.000000 5 Cl 2.093782 4.631238 3.596005 3.596005 0.000000 6 Cl 4.631238 2.093782 3.596005 3.596005 6.413477 7 Br 2.274627 4.799800 3.757807 3.757807 3.812281 8 Br 4.799800 2.274627 3.757807 3.757807 5.383207 6 7 8 6 Cl 0.000000 7 Br 5.383207 0.000000 8 Br 3.812281 6.774372 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 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 13 0 0.000000 1.622644 0.000000 2 13 0 0.000000 -1.622644 0.000000 3 17 0 0.000000 0.000000 1.627293 4 17 0 0.000000 0.000000 -1.627293 5 17 0 -1.836015 2.629110 0.000000 6 17 0 1.836015 -2.629110 0.000000 7 35 0 1.974274 2.752321 0.000000 8 35 0 -1.974274 -2.752321 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238642 0.2263784 0.1891297 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 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 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 823.9771861981 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= 4 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= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 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 (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41628814 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= 702 LenP2D= 4231. 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=37662158. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+02 4.40D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+01 8.64D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.46D-01 1.69D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.51D-02 2.43D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 6.61D-05 1.88D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.48D-07 1.27D-04. 9 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 5.38D-10 4.02D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.70D-12 2.63D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 5.04D-15 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 104 with 15 vectors. Isotropic polarizability for W= 0.000000 104.86 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 (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59183-101.59181-101.53721-101.53721 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52757 -9.52751 -9.47098 -9.47096 Alpha occ. eigenvalues -- -7.28554 -7.28552 -7.28466 -7.28465 -7.28123 Alpha occ. eigenvalues -- -7.28120 -7.23060 -7.23060 -7.22594 -7.22593 Alpha occ. eigenvalues -- -7.22572 -7.22571 -4.25131 -4.25129 -2.80530 Alpha occ. eigenvalues -- -2.80529 -2.80451 -2.80447 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91068 -0.88778 -0.83728 -0.83554 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51124 -0.50848 -0.46395 -0.43352 Alpha occ. eigenvalues -- -0.42998 -0.41237 -0.40893 -0.40142 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35272 -0.34932 -0.34823 Alpha occ. eigenvalues -- -0.32584 -0.32054 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06384 -0.04768 -0.03206 0.01409 0.01976 Alpha virt. eigenvalues -- 0.02806 0.03040 0.05054 0.08433 0.11545 Alpha virt. eigenvalues -- 0.13245 0.14619 0.15184 0.16961 0.18325 Alpha virt. eigenvalues -- 0.19613 0.27901 0.32944 0.33018 0.33246 Alpha virt. eigenvalues -- 0.33674 0.35195 0.37258 0.37423 0.37831 Alpha virt. eigenvalues -- 0.41233 0.43375 0.44135 0.47424 0.47873 Alpha virt. eigenvalues -- 0.49369 0.52520 0.53268 0.53315 0.53585 Alpha virt. eigenvalues -- 0.54343 0.55201 0.55380 0.58850 0.61791 Alpha virt. eigenvalues -- 0.61940 0.63477 0.63954 0.64567 0.64678 Alpha virt. eigenvalues -- 0.67048 0.68881 0.74325 0.79834 0.80542 Alpha virt. eigenvalues -- 0.81852 0.84457 0.84683 0.84805 0.85499 Alpha virt. eigenvalues -- 0.85653 0.86736 0.89815 0.95096 0.95469 Alpha virt. eigenvalues -- 0.96897 0.97993 1.05161 1.06568 1.09203 Alpha virt. eigenvalues -- 1.14468 1.25526 1.25848 19.29764 19.40993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291167 -0.044159 0.199180 0.199180 0.419901 -0.004643 2 Al -0.044159 11.291167 0.199180 0.199180 -0.004643 0.419901 3 Cl 0.199180 0.199180 16.883673 -0.050035 -0.018522 -0.018522 4 Cl 0.199180 0.199180 -0.050035 16.883673 -0.018522 -0.018522 5 Cl 0.419901 -0.004643 -0.018522 -0.018522 16.823068 -0.000003 6 Cl -0.004643 0.419901 -0.018522 -0.018522 -0.000003 16.823068 7 Br 0.448369 -0.001694 -0.017994 -0.017994 -0.017329 0.000002 8 Br -0.001694 0.448369 -0.017994 -0.017994 0.000002 -0.017329 7 8 1 Al 0.448369 -0.001694 2 Al -0.001694 0.448369 3 Cl -0.017994 -0.017994 4 Cl -0.017994 -0.017994 5 Cl -0.017329 0.000002 6 Cl 0.000002 -0.017329 7 Br 6.756425 -0.000003 8 Br -0.000003 6.756425 Mulliken charges: 1 1 Al 0.492701 2 Al 0.492701 3 Cl -0.158966 4 Cl -0.158966 5 Cl -0.183953 6 Cl -0.183953 7 Br -0.149782 8 Br -0.149782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492701 2 Al 0.492701 3 Cl -0.158966 4 Cl -0.158966 5 Cl -0.183953 6 Cl -0.183953 7 Br -0.149782 8 Br -0.149782 APT charges: 1 1 Al 1.822719 2 Al 1.822719 3 Cl -0.722387 4 Cl -0.722387 5 Cl -0.580836 6 Cl -0.580836 7 Br -0.519497 8 Br -0.519497 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822719 2 Al 1.822719 3 Cl -0.722387 4 Cl -0.722387 5 Cl -0.580836 6 Cl -0.580836 7 Br -0.519497 8 Br -0.519497 Electronic spatial extent (au): = 2636.7733 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= -114.6712 YY= -116.8690 ZZ= -102.9042 XY= -0.5832 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1897 YY= -5.3875 ZZ= 8.5773 XY= -0.5832 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= -1362.4799 YYYY= -3095.5031 ZZZZ= -521.3691 XXXY= -130.7459 XXXZ= 0.0000 YYYX= -137.6285 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.5474 XXZZ= -322.3025 YYZZ= -572.4239 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.7172 N-N= 8.239771861981D+02 E-N=-7.231382565846D+03 KE= 2.329924772012D+03 Symmetry AG KE= 1.006872260412D+03 Symmetry BG KE= 1.577374683337D+02 Symmetry AU KE= 4.362805447486D+02 Symmetry BU KE= 7.290344985181D+02 Exact polarizability: 118.824 9.497 117.593 0.000 0.000 78.169 Approx polarizability: 171.687 13.516 143.194 0.000 0.000 111.057 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 --- -4.2854 -2.5168 0.0040 0.0041 0.0048 0.5919 Low frequencies --- 17.7013 48.9852 72.9510 Diagonal vibrational polarizability: 75.0964442 98.5651177 41.2839849 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 -- 17.7013 48.9852 72.9509 Red. masses -- 43.7708 46.9511 52.1448 Frc consts -- 0.0081 0.0664 0.1635 IR Inten -- 0.4808 0.0705 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 0.11 0.00 0.00 0.00 0.16 0.21 0.12 0.00 2 13 -0.08 0.11 0.00 0.00 0.00 0.16 -0.21 -0.12 0.00 3 17 -0.37 0.11 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 4 17 -0.37 0.11 0.00 0.00 0.00 0.17 0.00 0.00 0.07 5 17 0.11 0.46 0.00 0.00 0.00 0.55 0.33 0.35 0.00 6 17 0.11 0.46 0.00 0.00 0.00 0.55 -0.33 -0.35 0.00 7 35 0.14 -0.29 0.00 0.00 0.00 -0.38 0.04 0.45 0.00 8 35 0.14 -0.29 0.00 0.00 0.00 -0.38 -0.04 -0.45 0.00 4 5 6 AG BG AU Frequencies -- 104.9525 109.6080 117.1683 Red. masses -- 39.5832 36.5422 34.7006 Frc consts -- 0.2569 0.2587 0.2807 IR Inten -- 0.0000 0.0000 8.6768 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 0.06 0.00 0.00 0.00 -0.11 0.00 0.00 0.33 2 13 0.29 -0.06 0.00 0.00 0.00 0.11 0.00 0.00 0.33 3 17 0.00 0.00 -0.04 0.64 0.10 0.00 0.00 0.00 0.45 4 17 0.00 0.00 0.04 -0.64 -0.10 0.00 0.00 0.00 0.45 5 17 0.00 0.59 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 6 17 0.00 -0.59 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 7 35 -0.22 -0.15 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 8 35 0.22 0.15 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 7 8 9 BU BG BU Frequencies -- 119.6722 157.3747 159.6658 Red. masses -- 37.6905 31.2985 39.3932 Frc consts -- 0.3180 0.4567 0.5917 IR Inten -- 12.7637 0.0000 6.3137 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.30 0.00 0.00 0.00 0.52 -0.18 0.04 0.00 2 13 0.08 -0.30 0.00 0.00 0.00 -0.52 -0.18 0.04 0.00 3 17 -0.06 -0.32 0.00 0.07 -0.37 0.00 0.56 0.07 0.00 4 17 -0.06 -0.32 0.00 -0.07 0.37 0.00 0.56 0.07 0.00 5 17 0.42 0.28 0.00 0.00 0.00 -0.27 -0.06 0.29 0.00 6 17 0.42 0.28 0.00 0.00 0.00 0.27 -0.06 0.29 0.00 7 35 -0.18 0.12 0.00 0.00 0.00 -0.09 -0.16 -0.17 0.00 8 35 -0.18 0.12 0.00 0.00 0.00 0.09 -0.16 -0.17 0.00 10 11 12 AG BG BU Frequencies -- 191.6736 264.0064 280.1694 Red. masses -- 36.5346 31.0084 37.8797 Frc consts -- 0.7908 1.2734 1.7519 IR Inten -- 0.0000 0.0000 28.7344 Atom AN X Y Z X Y Z X Y Z 1 13 0.16 -0.40 0.00 0.00 0.00 0.50 0.18 -0.11 0.00 2 13 -0.16 0.40 0.00 0.00 0.00 -0.50 0.18 -0.11 0.00 3 17 0.00 0.00 0.27 0.00 0.50 0.00 -0.06 0.51 0.00 4 17 0.00 0.00 -0.27 0.00 -0.50 0.00 -0.06 0.51 0.00 5 17 0.43 -0.10 0.00 0.00 0.00 0.04 0.32 -0.21 0.00 6 17 -0.43 0.10 0.00 0.00 0.00 -0.04 0.32 -0.21 0.00 7 35 -0.22 -0.05 0.00 0.00 0.00 0.01 -0.18 -0.10 0.00 8 35 0.22 0.05 0.00 0.00 0.00 -0.01 -0.18 -0.10 0.00 13 14 15 AG AU BU Frequencies -- 308.0123 413.3059 421.3822 Red. masses -- 36.4773 29.3578 30.1831 Frc consts -- 2.0390 2.9547 3.1577 IR Inten -- 0.0000 149.0683 438.7275 Atom AN X Y Z X Y Z X Y Z 1 13 -0.14 -0.05 0.00 0.00 0.00 0.59 0.22 0.60 0.00 2 13 0.14 0.05 0.00 0.00 0.00 0.59 0.22 0.60 0.00 3 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.02 -0.21 0.00 4 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.02 -0.21 0.00 5 17 -0.20 0.14 0.00 0.00 0.00 -0.04 0.13 -0.09 0.00 6 17 0.20 -0.14 0.00 0.00 0.00 -0.04 0.13 -0.09 0.00 7 35 0.12 0.08 0.00 0.00 0.00 -0.02 -0.12 -0.07 0.00 8 35 -0.12 -0.08 0.00 0.00 0.00 -0.02 -0.12 -0.07 0.00 16 17 18 AG AG BU Frequencies -- 459.4660 574.2023 579.0186 Red. masses -- 29.6292 29.3886 29.3559 Frc consts -- 3.6853 5.7090 5.7987 IR Inten -- 0.0000 0.0000 316.1342 Atom AN X Y Z X Y Z X Y Z 1 13 0.27 0.60 0.00 0.57 -0.21 0.00 0.60 -0.14 0.00 2 13 -0.27 -0.60 0.00 -0.57 0.21 0.00 0.60 -0.14 0.00 3 17 0.00 0.00 0.19 0.00 0.00 -0.03 -0.02 0.01 0.00 4 17 0.00 0.00 -0.19 0.00 0.00 0.03 -0.02 0.01 0.00 5 17 0.07 -0.06 0.00 -0.32 0.17 0.00 -0.31 0.16 0.00 6 17 -0.07 0.06 0.00 0.32 -0.17 0.00 -0.31 0.16 0.00 7 35 -0.12 -0.07 0.00 -0.05 -0.02 0.00 -0.06 -0.03 0.00 8 35 0.12 0.07 0.00 0.05 0.02 0.00 -0.06 -0.03 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 -- 2892.843167972.232449542.34736 X 0.39869 0.91709 0.00000 Y 0.91709 -0.39869 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02994 0.01086 0.00908 Rotational constants (GHZ): 0.62386 0.22638 0.18913 Zero-point vibrational energy 26313.8 (Joules/Mol) 6.28914 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.47 70.48 104.96 151.00 157.70 (Kelvin) 168.58 172.18 226.43 229.72 275.78 379.85 403.10 443.16 594.65 606.27 661.07 826.15 833.08 Zero-point correction= 0.010022 (Hartree/Particle) Thermal correction to Energy= 0.022568 Thermal correction to Enthalpy= 0.023512 Thermal correction to Gibbs Free Energy= -0.033493 Sum of electronic and zero-point Energies= -2352.406266 Sum of electronic and thermal Energies= -2352.393720 Sum of electronic and thermal Enthalpies= -2352.392776 Sum of electronic and thermal Free Energies= -2352.449781 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.162 36.761 119.978 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.376 Vibrational 12.384 30.800 44.136 Vibration 1 0.593 1.986 6.877 Vibration 2 0.595 1.978 4.858 Vibration 3 0.599 1.967 4.072 Vibration 4 0.605 1.945 3.360 Vibration 5 0.606 1.942 3.276 Vibration 6 0.608 1.935 3.147 Vibration 7 0.609 1.933 3.106 Vibration 8 0.621 1.894 2.581 Vibration 9 0.622 1.892 2.554 Vibration 10 0.634 1.851 2.212 Vibration 11 0.671 1.739 1.635 Vibration 12 0.680 1.710 1.533 Vibration 13 0.698 1.658 1.373 Vibration 14 0.777 1.441 0.915 Vibration 15 0.784 1.424 0.887 Vibration 16 0.817 1.340 0.768 Vibration 17 0.931 1.087 0.496 Vibration 18 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.254549D+16 15.405772 35.473100 Total V=0 0.103690D+21 20.015736 46.087935 Vib (Bot) 0.369834D+01 0.568007 1.307885 Vib (Bot) 1 0.117032D+02 1.068304 2.459860 Vib (Bot) 2 0.422053D+01 0.625366 1.439960 Vib (Bot) 3 0.282599D+01 0.451171 1.038859 Vib (Bot) 4 0.195352D+01 0.290817 0.669632 Vib (Bot) 5 0.186874D+01 0.271549 0.625264 Vib (Bot) 6 0.174527D+01 0.241862 0.556908 Vib (Bot) 7 0.170777D+01 0.232430 0.535191 Vib (Bot) 8 0.128564D+01 0.109120 0.251258 Vib (Bot) 9 0.126631D+01 0.102540 0.236107 Vib (Bot) 10 0.104353D+01 0.018507 0.042614 Vib (Bot) 11 0.734250D+00 -0.134156 -0.308906 Vib (Bot) 12 0.686173D+00 -0.163566 -0.376626 Vib (Bot) 13 0.614620D+00 -0.211393 -0.486751 Vib (Bot) 14 0.427005D+00 -0.369567 -0.850960 Vib (Bot) 15 0.416258D+00 -0.380637 -0.876450 Vib (Bot) 16 0.370350D+00 -0.431388 -0.993307 Vib (Bot) 17 0.266920D+00 -0.573619 -1.320807 Vib (Bot) 18 0.263432D+00 -0.579332 -1.333961 Vib (V=0) 0.150651D+06 5.177972 11.922720 Vib (V=0) 1 0.122139D+02 1.086853 2.502571 Vib (V=0) 2 0.475004D+01 0.676697 1.558153 Vib (V=0) 3 0.336988D+01 0.527615 1.214878 Vib (V=0) 4 0.251649D+01 0.400795 0.922865 Vib (V=0) 5 0.243447D+01 0.386405 0.889730 Vib (V=0) 6 0.231548D+01 0.364641 0.839616 Vib (V=0) 7 0.227946D+01 0.357833 0.823940 Vib (V=0) 8 0.187945D+01 0.274030 0.630978 Vib (V=0) 9 0.186145D+01 0.269851 0.621354 Vib (V=0) 10 0.165714D+01 0.219358 0.505091 Vib (V=0) 11 0.138833D+01 0.142491 0.328098 Vib (V=0) 12 0.134902D+01 0.130018 0.299378 Vib (V=0) 13 0.129231D+01 0.111367 0.256433 Vib (V=0) 14 0.115752D+01 0.063529 0.146280 Vib (V=0) 15 0.115059D+01 0.060922 0.140277 Vib (V=0) 16 0.112222D+01 0.050078 0.115310 Vib (V=0) 17 0.106679D+01 0.028077 0.064650 Vib (V=0) 18 0.106515D+01 0.027411 0.063117 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265520D+07 6.424096 14.792029 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000004521 0.000027253 0.000000000 2 13 0.000004521 -0.000027253 0.000000000 3 17 0.000000000 0.000000000 -0.000015249 4 17 0.000000000 0.000000000 0.000015249 5 17 -0.000010962 0.000001907 0.000000000 6 17 0.000010962 -0.000001907 0.000000000 7 35 -0.000002555 -0.000004183 0.000000000 8 35 0.000002555 0.000004183 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027253 RMS 0.000009762 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 --- 0.00056 0.00474 0.01078 0.01698 0.01727 Eigenvalues --- 0.01922 0.02246 0.02990 0.03871 0.05387 Eigenvalues --- 0.08367 0.11765 0.13777 0.19272 0.23301 Eigenvalues --- 0.26934 0.38051 0.38864 Angle between quadratic step and forces= 41.63 degrees. ClnCor: largest displacement from symmetrization is 3.54D-10 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.08D-27 for atom 3. TrRot= 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 -0.00028 -0.00028 -0.00028 Y1 3.06635 0.00003 0.00000 0.00042 0.00042 3.06678 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00028 0.00028 0.00028 Y2 -3.06635 -0.00003 0.00000 -0.00042 -0.00042 -3.06678 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 3.07514 -0.00002 0.00000 -0.00030 -0.00030 3.07483 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -3.07514 0.00002 0.00000 0.00030 0.00030 -3.07483 X5 -3.46957 -0.00001 0.00000 -0.00023 -0.00022 -3.46979 Y5 4.96830 0.00000 0.00000 0.00055 0.00055 4.96885 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 3.46957 0.00001 0.00000 0.00023 0.00022 3.46979 Y6 -4.96830 0.00000 0.00000 -0.00055 -0.00055 -4.96885 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 3.73084 0.00000 0.00000 -0.00003 -0.00003 3.73081 Y7 5.20113 0.00000 0.00000 -0.00004 -0.00005 5.20109 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -3.73084 0.00000 0.00000 0.00003 0.00003 -3.73081 Y8 -5.20113 0.00000 0.00000 0.00004 0.00005 -5.20109 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000555 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-2.113700D-08 Optimization completed. -- Stationary point found. 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 ISO4 OPT2 FREQ1||0,1|Al,0.,1.622644,0.|Al,0.,-1.622644,0.|Cl,0.,0 .,1.627293|Cl,0.,0.,-1.627293|Cl,-1.836015,2.62911,0.|Cl,1.836015,-2.6 2911,0.|Br,1.974274,2.752321,0.|Br,-1.974274,-2.752321,0.||Version=EM6 4W-G09RevD.01|State=1-AG|HF=-2352.4162881|RMSD=4.475e-009|RMSF=9.762e- 006|ZeroPoint=0.0100224|Thermal=0.0225679|Dipole=0.,0.,0.|DipoleDeriv= 1.8905475,0.0234662,0.,0.0699822,2.273892,0.,0.,0.,1.3037177,1.8905475 ,0.0234662,0.,0.0699822,2.273892,0.,0.,0.,1.3037177,-0.3137313,-0.0343 927,0.,-0.0713884,-1.1512713,0.,0.,0.,-0.7021575,-0.3137313,-0.0343927 ,0.,-0.0713884,-1.1512713,0.,0.,0.,-0.7021575,-0.8457824,0.3143547,0., 0.2240013,-0.5845587,0.,0.,0.,-0.3121661,-0.8457824,0.3143547,0.,0.224 0012,-0.5845587,0.,0.,0.,-0.3121661,-0.7310338,-0.3034282,0.,-0.222595 1,-0.538062,0.,0.,0.,-0.289394,-0.7310338,-0.3034283,0.,-0.2225951,-0. 538062,0.,0.,0.,-0.289394|Polar=118.8244638,9.4968338,117.592728,0.,0. ,78.169422|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NImag=0||0.23872939,-0 .01221753,0.15625459,0.,0.,0.07919699,0.00561691,-0.00014568,0.,0.2387 2939,-0.00014568,-0.02304363,0.,-0.01221753,0.15625459,0.,0.,0.0362836 3,0.,0.,0.07919699,-0.00936856,-0.00024637,0.00009652,-0.00936856,-0.0 0024637,-0.00009652,0.01672186,-0.00018503,-0.02973870,0.01434914,-0.0 0018503,-0.02973870,-0.01434914,-0.00047580,0.07019410,-0.00003174,0.0 2452624,-0.04490273,0.00003174,-0.02452624,-0.04490273,0.,0.,0.1065754 9,-0.00936856,-0.00024637,-0.00009652,-0.00936856,-0.00024637,0.000096 52,0.00387242,0.00001642,0.,0.01672186,-0.00018503,-0.02973870,-0.0143 4914,-0.00018503,-0.02973870,0.01434914,0.00001642,0.00774529,0.,-0.00 047580,0.07019410,0.00003174,-0.02452624,-0.04490273,-0.00003174,0.024 52624,-0.04490273,0.,0.,-0.02065599,0.,0.,0.10657549,-0.12592927,0.061 14861,0.,-0.00154273,-0.00260054,0.,-0.00046363,0.00404952,-0.00077233 ,-0.00046363,0.00404952,0.00077233,0.13456740,0.06235897,-0.04352120,0 .,0.00000758,0.00315755,0.,0.00438450,-0.00485629,0.00237707,0.0043845 0,-0.00485629,-0.00237707,-0.06921798,0.04927587,0.,0.,-0.00906809,0., 0.,-0.00461151,-0.00290172,0.00540305,0.00102688,0.00290172,-0.0054030 5,0.00102688,0.,0.,0.00794685,-0.00154273,-0.00260054,0.,-0.12592927,0 .06114861,0.,-0.00046363,0.00404952,0.00077233,-0.00046363,0.00404952, -0.00077233,-0.00004247,0.00056293,0.,0.13456740,0.00000758,0.00315755 ,0.,0.06235897,-0.04352120,0.,0.00438450,-0.00485629,-0.00237708,0.004 38450,-0.00485629,0.00237707,0.00056293,-0.00066213,0.,-0.06921798,0.0 4927587,0.,0.,-0.00461151,0.,0.,-0.00906809,0.00290172,-0.00540305,0.0 0102688,-0.00290172,0.00540305,0.00102688,0.,0.,0.00068813,0.,0.,0.007 94685,-0.09688332,-0.04812643,0.,-0.00125385,0.00243431,0.,-0.00046495 ,-0.00363480,0.00060530,-0.00046495,-0.00363480,-0.00060530,-0.0070566 3,-0.00199163,0.,0.00093098,-0.00048887,0.,0.10531115,-0.04962595,-0.0 3610711,0.,-0.00000733,0.00273721,0.,-0.00390844,-0.00437471,0.0020066 2,-0.00390844,-0.00437471,-0.00200662,0.00156102,0.00205021,0.,0.00044 692,-0.00058773,0.,0.05590512,0.04118302,0.,0.,-0.00800194,0.,0.,-0.00 399363,0.00258040,0.00483358,0.00091610,-0.00258040,-0.00483358,0.0009 1610,0.,0.,0.00251290,0.,0.,0.00047795,0.,0.,0.00663686,-0.00125385,0. 00243431,0.,-0.09688332,-0.04812643,0.,-0.00046495,-0.00363480,-0.0006 0530,-0.00046495,-0.00363480,0.00060530,0.00093098,-0.00048887,0.,-0.0 0705663,-0.00199163,0.,-0.00011841,-0.00046290,0.,0.10531115,-0.000007 33,0.00273721,0.,-0.04962595,-0.03610711,0.,-0.00390844,-0.00437471,-0 .00200662,-0.00390844,-0.00437471,0.00200662,0.00044692,-0.00058773,0. ,0.00156102,0.00205021,0.,-0.00046290,-0.00052619,0.,0.05590512,0.0411 8302,0.,0.,-0.00399363,0.,0.,-0.00800194,-0.00258040,-0.00483358,0.000 91610,0.00258040,0.00483358,0.00091610,0.,0.,0.00047795,0.,0.,0.002512 90,0.,0.,0.00053566,0.,0.,0.00663686||0.00000452,-0.00002725,0.,-0.000 00452,0.00002725,0.,0.,0.,0.00001525,0.,0.,-0.00001525,0.00001096,-0.0 0000191,0.,-0.00001096,0.00000191,0.,0.00000255,0.00000418,0.,-0.00000 255,-0.00000418,0.|||@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 15:19:52 2014.