Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1360. 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 13-Dec-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\isomer 4\S O_AL2BR2CL4_ISOMER_4_OPTI_2_freq_calc.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; -------------------------------------------- SO Al2Br2Cl4 opti P2 isomer 4 frequency calc -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 2.62215 2.30093 Cl 0. -2.62215 2.30093 Br 0. -2.76 -1.50915 Br 0. 2.76 -1.50915 Cl 1.62744 0. 0.45369 Cl -1.62744 0. 0.45369 Al 0. 1.62285 0.4609 Al 0. -1.62285 0.4609 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 0.000000 2.622154 2.300927 2 17 0 0.000000 -2.622154 2.300927 3 35 0 0.000000 -2.760003 -1.509147 4 35 0 0.000000 2.760003 -1.509147 5 17 0 1.627440 0.000000 0.453689 6 17 0 -1.627440 0.000000 0.453689 7 13 0 0.000000 1.622848 0.460898 8 13 0 0.000000 -1.622848 0.460898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.244308 0.000000 3 Br 6.594261 3.812567 0.000000 4 Br 3.812567 6.594261 5.520006 0.000000 5 Cl 3.596740 3.596740 3.757513 3.757513 0.000000 6 Cl 3.596740 3.596740 3.757513 3.757513 3.254880 7 Al 2.093877 4.626635 4.805253 2.274687 2.298314 8 Al 4.626635 2.093877 2.274687 4.805253 2.298314 6 7 8 6 Cl 0.000000 7 Al 2.298314 0.000000 8 Al 2.298314 3.245696 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.622154 2.300927 2 17 0 0.000000 -2.622154 2.300927 3 35 0 0.000000 -2.760003 -1.509147 4 35 0 0.000000 2.760003 -1.509147 5 17 0 1.627440 0.000000 0.453689 6 17 0 -1.627440 0.000000 0.453689 7 13 0 0.000000 1.622848 0.460898 8 13 0 0.000000 -1.622848 0.460898 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378529 0.2513620 0.1959048 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 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 4 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 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 13 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 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 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 **** 4 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 **** 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 0.1398310000D+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 **** 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 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8250394862 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 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. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41627846 A.U. after 11 cycles NFock= 11 Conv=0.71D-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= 4230. 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=37666744. 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 4.49D+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 8.45D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.43D-01 1.53D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.41D-02 2.32D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 8.95D-05 1.78D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.99D-07 1.11D-04. 11 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 5.65D-10 3.98D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.30D-12 1.70D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 2.28D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.47D-15 Solved reduced A of dimension 106 with 15 vectors. Isotropic polarizability for W= 0.000000 104.80 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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59183-101.59181-101.53728-101.53727 -56.16351 Alpha occ. eigenvalues -- -56.16349 -9.52755 -9.52749 -9.47103 -9.47101 Alpha occ. eigenvalues -- -7.28553 -7.28551 -7.28464 -7.28464 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23065 -7.23065 -7.22598 -7.22598 Alpha occ. eigenvalues -- -7.22577 -7.22577 -4.25134 -4.25132 -2.80533 Alpha occ. eigenvalues -- -2.80533 -2.80454 -2.80451 -2.80283 -2.80282 Alpha occ. eigenvalues -- -0.91063 -0.88774 -0.83722 -0.83566 -0.78014 Alpha occ. eigenvalues -- -0.77941 -0.51120 -0.50844 -0.46390 -0.43576 Alpha occ. eigenvalues -- -0.42584 -0.41237 -0.41200 -0.40141 -0.38669 Alpha occ. eigenvalues -- -0.37257 -0.35486 -0.35258 -0.35065 -0.34942 Alpha occ. eigenvalues -- -0.32292 -0.32276 -0.31971 -0.31904 Alpha virt. eigenvalues -- -0.06384 -0.04775 -0.03207 0.01409 0.01941 Alpha virt. eigenvalues -- 0.02803 0.03027 0.05135 0.08360 0.11547 Alpha virt. eigenvalues -- 0.13388 0.14620 0.14930 0.17125 0.18201 Alpha virt. eigenvalues -- 0.19685 0.27900 0.32838 0.33001 0.33490 Alpha virt. eigenvalues -- 0.33674 0.34868 0.37529 0.37707 0.37832 Alpha virt. eigenvalues -- 0.40935 0.43207 0.43773 0.47858 0.47933 Alpha virt. eigenvalues -- 0.50570 0.51292 0.52094 0.53699 0.54154 Alpha virt. eigenvalues -- 0.54393 0.55274 0.55290 0.58695 0.61776 Alpha virt. eigenvalues -- 0.61980 0.63119 0.64137 0.65058 0.65090 Alpha virt. eigenvalues -- 0.66691 0.69198 0.74002 0.79891 0.80707 Alpha virt. eigenvalues -- 0.81569 0.84439 0.84527 0.85541 0.85674 Alpha virt. eigenvalues -- 0.85762 0.86036 0.89701 0.95223 0.95319 Alpha virt. eigenvalues -- 0.97359 0.97530 1.05754 1.06502 1.09193 Alpha virt. eigenvalues -- 1.14454 1.25498 1.25839 19.15998 19.51554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.823572 0.000022 -0.000003 -0.017286 -0.018400 -0.018400 2 Cl 0.000022 16.823572 -0.017286 -0.000003 -0.018400 -0.018400 3 Br -0.000003 -0.017286 6.755321 0.000004 -0.018079 -0.018079 4 Br -0.017286 -0.000003 0.000004 6.755321 -0.018079 -0.018079 5 Cl -0.018400 -0.018400 -0.018079 -0.018079 16.884289 -0.050027 6 Cl -0.018400 -0.018400 -0.018079 -0.018079 -0.050027 16.884289 7 Al 0.420032 -0.004519 -0.002304 0.449321 0.199011 0.199011 8 Al -0.004519 0.420032 0.449321 -0.002304 0.199011 0.199011 7 8 1 Cl 0.420032 -0.004519 2 Cl -0.004519 0.420032 3 Br -0.002304 0.449321 4 Br 0.449321 -0.002304 5 Cl 0.199011 0.199011 6 Cl 0.199011 0.199011 7 Al 11.289910 -0.043703 8 Al -0.043703 11.289910 Mulliken charges: 1 1 Cl -0.185018 2 Cl -0.185018 3 Br -0.148896 4 Br -0.148896 5 Cl -0.159326 6 Cl -0.159326 7 Al 0.493241 8 Al 0.493241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.185018 2 Cl -0.185018 3 Br -0.148896 4 Br -0.148896 5 Cl -0.159326 6 Cl -0.159326 7 Al 0.493241 8 Al 0.493241 APT charges: 1 1 Cl -0.584116 2 Cl -0.584116 3 Br -0.516341 4 Br -0.516341 5 Cl -0.722341 6 Cl -0.722341 7 Al 1.822798 8 Al 1.822798 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.584116 2 Cl -0.584116 3 Br -0.516341 4 Br -0.516341 5 Cl -0.722341 6 Cl -0.722341 7 Al 1.822798 8 Al 1.822798 Electronic spatial extent (au): = 2831.6880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1732 Tot= 0.1732 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9092 YY= -116.8671 ZZ= -114.5067 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5185 YY= -5.4395 ZZ= -3.0791 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.1275 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7354 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.8613 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.4608 YYYY= -3097.8703 ZZZZ= -1427.8847 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.8337 XXZZ= -330.4908 YYZZ= -767.8014 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.258250394862D+02 E-N=-7.235075231462D+03 KE= 2.329922264039D+03 Symmetry A1 KE= 1.052370615344D+03 Symmetry A2 KE= 1.119185622572D+02 Symmetry B1 KE= 4.820986253806D+02 Symmetry B2 KE= 6.835344610573D+02 Exact polarizability: 78.152 0.000 117.672 0.000 0.000 118.573 Approx polarizability: 111.028 0.000 143.311 0.000 0.000 171.596 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 --- -1.3404 -0.7761 -0.0023 0.0010 0.0015 2.2218 Low frequencies --- 17.4961 51.1462 78.5264 Diagonal vibrational polarizability: 41.0465859 98.6949748 71.2864953 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 A1 A2 A1 Frequencies -- 17.4961 51.1462 78.5264 Red. masses -- 51.7126 43.3381 42.3569 Frc consts -- 0.0093 0.0668 0.1539 IR Inten -- 0.4262 0.0000 0.0211 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.37 -0.12 0.61 0.00 0.00 0.00 0.55 -0.25 2 17 0.00 -0.37 -0.12 -0.61 0.00 0.00 0.00 -0.55 -0.25 3 35 0.00 0.41 -0.15 0.31 0.00 0.00 0.00 -0.29 0.06 4 35 0.00 -0.41 -0.15 -0.31 0.00 0.00 0.00 0.29 0.06 5 17 0.00 0.00 0.39 0.00 -0.12 0.00 -0.08 0.00 0.15 6 17 0.00 0.00 0.39 0.00 0.12 0.00 0.08 0.00 0.15 7 13 0.00 0.00 0.09 0.12 0.00 0.00 0.00 0.13 -0.03 8 13 0.00 0.00 0.09 -0.12 0.00 0.00 0.00 -0.13 -0.03 4 5 6 B2 B1 B2 Frequencies -- 98.7716 103.0586 120.5794 Red. masses -- 41.9861 37.9242 38.6486 Frc consts -- 0.2413 0.2373 0.3311 IR Inten -- 0.1877 2.6221 12.8978 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.38 -0.25 0.02 0.00 0.00 0.00 0.37 -0.38 2 17 0.00 -0.38 0.25 0.02 0.00 0.00 0.00 0.37 0.38 3 35 0.00 0.30 0.14 0.21 0.00 0.00 0.00 0.06 -0.23 4 35 0.00 0.30 -0.14 0.21 0.00 0.00 0.00 0.06 0.23 5 17 0.00 -0.17 0.00 -0.31 0.00 -0.55 0.00 -0.29 0.00 6 17 0.00 -0.17 0.00 -0.31 0.00 0.55 0.00 -0.29 0.00 7 13 0.00 -0.15 -0.36 -0.24 0.00 0.00 0.00 -0.28 -0.01 8 13 0.00 -0.15 0.36 -0.24 0.00 0.00 0.00 -0.28 0.01 7 8 9 B1 A2 A1 Frequencies -- 122.7321 156.7029 158.2584 Red. masses -- 34.1966 31.3232 41.2171 Frc consts -- 0.3035 0.4532 0.6082 IR Inten -- 6.0771 0.0000 5.1976 Atom AN X Y Z X Y Z X Y Z 1 17 0.43 0.00 0.00 -0.26 0.00 0.00 0.00 -0.30 0.05 2 17 0.43 0.00 0.00 0.26 0.00 0.00 0.00 0.30 0.05 3 35 0.05 0.00 0.00 0.09 0.00 0.00 0.00 -0.17 -0.21 4 35 0.05 0.00 0.00 -0.09 0.00 0.00 0.00 0.17 -0.21 5 17 -0.36 0.00 0.35 0.00 -0.38 0.00 -0.02 0.00 0.55 6 17 -0.36 0.00 -0.35 0.00 0.38 0.00 0.02 0.00 0.55 7 13 -0.25 0.00 0.00 0.53 0.00 0.00 0.00 0.06 -0.15 8 13 -0.25 0.00 0.00 -0.53 0.00 0.00 0.00 -0.06 -0.15 10 11 12 A1 A2 B2 Frequencies -- 193.9097 263.3727 278.5853 Red. masses -- 35.0719 31.0018 38.2830 Frc consts -- 0.7770 1.2670 1.7505 IR Inten -- 1.5727 0.0000 25.9113 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.14 0.42 -0.04 0.00 0.00 0.00 -0.20 -0.32 2 17 0.00 -0.14 0.42 0.04 0.00 0.00 0.00 -0.20 0.32 3 35 0.00 -0.02 -0.18 0.01 0.00 0.00 0.00 -0.11 -0.19 4 35 0.00 0.02 -0.18 -0.01 0.00 0.00 0.00 -0.11 0.19 5 17 -0.27 0.00 -0.14 0.00 -0.50 0.00 0.00 0.52 0.00 6 17 0.27 0.00 -0.14 0.00 0.50 0.00 0.00 0.52 0.00 7 13 0.00 0.39 0.18 -0.50 0.00 0.00 0.00 -0.11 -0.18 8 13 0.00 -0.39 0.18 0.50 0.00 0.00 0.00 -0.11 0.18 13 14 15 A1 B1 B2 Frequencies -- 308.3883 412.8829 419.6992 Red. masses -- 36.3727 29.3565 30.2185 Frc consts -- 2.0381 2.9485 3.1362 IR Inten -- 2.2089 149.1538 409.8767 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.15 0.20 0.04 0.00 0.00 0.00 0.09 0.12 2 17 0.00 -0.15 0.20 0.04 0.00 0.00 0.00 0.09 -0.12 3 35 0.00 -0.07 -0.12 0.02 0.00 0.00 0.00 0.08 0.12 4 35 0.00 0.07 -0.12 0.02 0.00 0.00 0.00 0.08 -0.12 5 17 0.63 0.00 -0.04 0.38 0.00 0.00 0.00 0.21 0.00 6 17 -0.63 0.00 -0.04 0.38 0.00 0.00 0.00 0.21 0.00 7 13 0.00 -0.04 0.13 -0.59 0.00 0.00 0.00 -0.60 0.23 8 13 0.00 0.04 0.13 -0.59 0.00 0.00 0.00 -0.60 -0.23 16 17 18 A1 B2 A1 Frequencies -- 460.9637 570.8749 582.9095 Red. masses -- 29.5997 29.4415 29.3185 Frc consts -- 3.7057 5.6532 5.8694 IR Inten -- 34.9099 32.6980 277.4154 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.07 -0.08 0.00 0.17 0.31 0.00 0.17 0.31 2 17 0.00 0.07 -0.08 0.00 0.17 -0.31 0.00 -0.17 0.31 3 35 0.00 0.07 0.11 0.00 -0.03 -0.06 0.00 0.02 0.05 4 35 0.00 -0.07 0.11 0.00 -0.03 0.06 0.00 -0.02 0.05 5 17 0.19 0.00 0.02 0.00 0.01 0.00 -0.03 0.00 0.02 6 17 -0.19 0.00 0.02 0.00 0.01 0.00 0.03 0.00 0.02 7 13 0.00 0.61 -0.26 0.00 -0.15 -0.59 0.00 -0.19 -0.58 8 13 0.00 -0.61 -0.26 0.00 -0.15 0.59 0.00 0.19 -0.58 ------------------- - 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 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 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 13 and mass 26.98154 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 -- 3355.455107179.849859212.33773 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 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) 0.02581 0.01206 0.00940 Rotational constants (GHZ): 0.53785 0.25136 0.19590 Zero-point vibrational energy 26311.0 (Joules/Mol) 6.28848 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.17 73.59 112.98 142.11 148.28 (Kelvin) 173.49 176.58 225.46 227.70 278.99 378.93 400.82 443.70 594.05 603.85 663.22 821.36 838.68 Zero-point correction= 0.010021 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.033472 Sum of electronic and zero-point Energies= -2352.406257 Sum of electronic and thermal Energies= -2352.393712 Sum of electronic and thermal Enthalpies= -2352.392767 Sum of electronic and thermal Free Energies= -2352.449750 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.764 119.930 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.384 Vibrational 12.383 30.802 44.080 Vibration 1 0.593 1.986 6.900 Vibration 2 0.595 1.977 4.773 Vibration 3 0.600 1.964 3.927 Vibration 4 0.604 1.950 3.478 Vibration 5 0.605 1.947 3.396 Vibration 6 0.609 1.932 3.091 Vibration 7 0.610 1.930 3.057 Vibration 8 0.620 1.895 2.589 Vibration 9 0.621 1.893 2.571 Vibration 10 0.635 1.848 2.190 Vibration 11 0.670 1.740 1.639 Vibration 12 0.679 1.713 1.542 Vibration 13 0.698 1.658 1.371 Vibration 14 0.777 1.442 0.916 Vibration 15 0.782 1.427 0.893 Vibration 16 0.819 1.337 0.763 Vibration 17 0.927 1.094 0.503 Vibration 18 0.940 1.068 0.480 Q Log10(Q) Ln(Q) Total Bot 0.248826D+16 15.395896 35.450360 Total V=0 0.101247D+21 20.005380 46.064091 Vib (Bot) 0.359992D+01 0.556293 1.280913 Vib (Bot) 1 0.118405D+02 1.073370 2.471527 Vib (Bot) 2 0.404135D+01 0.606526 1.396579 Vib (Bot) 3 0.262320D+01 0.418831 0.964394 Vib (Bot) 4 0.207829D+01 0.317707 0.731547 Vib (Bot) 5 0.199017D+01 0.298891 0.688222 Vib (Bot) 6 0.169457D+01 0.229059 0.527428 Vib (Bot) 7 0.166400D+01 0.221155 0.509227 Vib (Bot) 8 0.129142D+01 0.111066 0.255739 Vib (Bot) 9 0.127812D+01 0.106572 0.245391 Vib (Bot) 10 0.103065D+01 0.013112 0.030191 Vib (Bot) 11 0.736249D+00 -0.132975 -0.306187 Vib (Bot) 12 0.690650D+00 -0.160742 -0.370122 Vib (Bot) 13 0.613737D+00 -0.212017 -0.488188 Vib (Bot) 14 0.427579D+00 -0.368984 -0.849617 Vib (Bot) 15 0.418466D+00 -0.378340 -0.871160 Vib (Bot) 16 0.368689D+00 -0.433339 -0.997801 Vib (Bot) 17 0.269363D+00 -0.569663 -1.311697 Vib (Bot) 18 0.260654D+00 -0.583935 -1.344560 Vib (V=0) 0.146480D+06 5.165778 11.894643 Vib (V=0) 1 0.123511D+02 1.091704 2.513742 Vib (V=0) 2 0.457216D+01 0.660122 1.519986 Vib (V=0) 3 0.317042D+01 0.501117 1.153865 Vib (V=0) 4 0.263759D+01 0.421208 0.969866 Vib (V=0) 5 0.255202D+01 0.406884 0.936886 Vib (V=0) 6 0.226679D+01 0.355412 0.818366 Vib (V=0) 7 0.223750D+01 0.349763 0.805360 Vib (V=0) 8 0.188483D+01 0.275272 0.633838 Vib (V=0) 9 0.187244D+01 0.272408 0.627243 Vib (V=0) 10 0.164553D+01 0.216306 0.498063 Vib (V=0) 11 0.138998D+01 0.143008 0.329289 Vib (V=0) 12 0.135264D+01 0.131183 0.302060 Vib (V=0) 13 0.129163D+01 0.111137 0.255903 Vib (V=0) 14 0.115789D+01 0.063668 0.146602 Vib (V=0) 15 0.115201D+01 0.061455 0.141506 Vib (V=0) 16 0.112123D+01 0.049696 0.114430 Vib (V=0) 17 0.106794D+01 0.028547 0.065732 Vib (V=0) 18 0.106386D+01 0.026885 0.061906 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.266646D+07 6.425935 14.796262 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000130 -0.000000301 2 17 0.000000000 -0.000000130 -0.000000301 3 35 0.000000000 -0.000000435 -0.000000336 4 35 0.000000000 0.000000435 -0.000000336 5 17 -0.000000644 0.000000000 -0.000000035 6 17 0.000000644 0.000000000 -0.000000035 7 13 0.000000000 0.000000054 0.000000671 8 13 0.000000000 -0.000000054 0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000671 RMS 0.000000326 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 --- 0.00061 0.00475 0.01112 0.01628 0.01659 Eigenvalues --- 0.01973 0.02235 0.03007 0.03867 0.05400 Eigenvalues --- 0.08333 0.11763 0.13727 0.19231 0.23340 Eigenvalues --- 0.26904 0.37856 0.39166 Angle between quadratic step and forces= 59.94 degrees. ClnCor: largest displacement from symmetrization is 2.37D-12 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.51D-30 for atom 5. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 4.95515 0.00000 0.00000 0.00003 0.00003 4.95518 Z1 4.34812 0.00000 0.00000 -0.00001 -0.00001 4.34811 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -4.95515 0.00000 0.00000 -0.00003 -0.00003 -4.95518 Z2 4.34812 0.00000 0.00000 -0.00001 -0.00001 4.34811 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -5.21565 0.00000 0.00000 -0.00002 -0.00002 -5.21567 Z3 -2.85187 0.00000 0.00000 0.00000 0.00000 -2.85187 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 5.21565 0.00000 0.00000 0.00002 0.00002 5.21567 Z4 -2.85187 0.00000 0.00000 0.00000 0.00000 -2.85187 X5 3.07542 0.00000 0.00000 -0.00001 -0.00001 3.07541 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 0.85735 0.00000 0.00000 0.00001 0.00001 0.85735 X6 -3.07542 0.00000 0.00000 0.00001 0.00001 -3.07541 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 0.85735 0.00000 0.00000 0.00001 0.00001 0.85735 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 3.06674 0.00000 0.00000 0.00001 0.00001 3.06675 Z7 0.87097 0.00000 0.00000 0.00000 0.00000 0.87097 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -3.06674 0.00000 0.00000 -0.00001 -0.00001 -3.06675 Z8 0.87097 0.00000 0.00000 0.00000 0.00000 0.87097 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-2.363378D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP85|Freq|RB3LYP|Gen|Al2Br2Cl4|SO1612|13-D ec-2014|0||# freq b3lyp/gen geom=connectivity gfinput integral=grid=ul trafine pseudo=read||SO Al2Br2Cl4 opti P2 isomer 4 frequency calc||0,1 |Cl,0.,2.622154,2.30092699|Cl,0.,-2.622154,2.30092699|Br,0.,-2.760003, -1.50914701|Br,0.,2.760003,-1.50914701|Cl,1.62744,0.,0.45368899|Cl,-1. 62744,0.,0.45368899|Al,0.,1.622848,0.46089799|Al,0.,-1.622848,0.460897 99||Version=EM64W-G09RevD.01|State=1-A1|HF=-2352.4162785|RMSD=7.120e-0 09|RMSF=3.263e-007|ZeroPoint=0.0100213|Thermal=0.0225668|Dipole=0.,0., 0.0681414|DipoleDeriv=-0.3114824,0.,0.,0.,-0.5829724,-0.2341721,0.,-0. 3110483,-0.8578931,-0.3114824,0.,0.,0.,-0.5829724,0.2341721,0.,0.31104 83,-0.8578931,-0.2896008,0.,0.,0.,-0.539952,-0.2131504,0.,-0.3057777,- 0.7194704,-0.2896008,0.,0.,0.,-0.539952,0.2131504,0.,0.3057777,-0.7194 704,-0.7026983,0.,-0.0199087,0.,-1.1512967,0.,-0.0095378,0.,-0.3130293 ,-0.7026983,0.,0.0199087,0.,-1.1512967,0.,0.0095378,0.,-0.3130293,1.30 37815,0.,0.,0.,2.2742211,-0.0183084,0.,-0.0290766,1.8903928,1.3037815, 0.,0.,0.,2.274221,0.0183084,0.,0.0290766,1.8903928|Polar=78.1519409,0. ,117.6717462,0.,0.,118.5728175|PG=C02V [SGV(Al2Br2Cl2),SGV'(Cl2)]|NIma g=0||0.00800009,0.,0.04872725,0.,0.06898280,0.13552069,0.00054552,0.,0 .,0.00800009,0.,-0.00067143,-0.00051150,0.,0.04872725,0.,0.00051150,0. 00107004,0.,-0.06898280,0.13552069,0.00060386,0.,0.,0.00250930,0.,0.,0 .00667263,0.,-0.00058871,-0.00049870,0.,0.00203238,0.00153087,0.,0.041 64380,0.,-0.00052459,-0.00008533,0.,-0.00201969,-0.00704735,0.,0.05614 782,0.10489304,0.00250930,0.,0.,0.00060386,0.,0.,0.00041913,0.,0.,0.00 667263,0.,0.00203238,-0.00153087,0.,-0.00058871,0.00049870,0.,-0.00054 131,-0.00042160,0.,0.04164380,0.,0.00201969,-0.00704735,0.,0.00052459, -0.00008533,0.,0.00042160,0.00082023,0.,-0.05614782,0.10489304,0.00101 206,0.00237482,0.00077998,0.00101206,-0.00237482,0.00077998,0.00090871 ,-0.00199486,-0.00057388,0.00090871,0.00199486,-0.00057388,0.10634739, 0.00536485,-0.00478904,-0.00403462,-0.00536485,-0.00478904,0.00403462, -0.00482832,-0.00438782,-0.00363234,0.00482832,-0.00438782,0.00363234, 0.,0.06986081,0.00293179,-0.00443321,-0.00052430,0.00293179,0.00443320 ,-0.00052430,-0.00252840,-0.00385567,-0.00042189,-0.00252840,0.0038556 7,-0.00042189,-0.00049056,0.,0.01661808,0.00101206,-0.00237482,-0.0007 7998,0.00101206,0.00237482,-0.00077998,0.00090871,0.00199486,0.0005738 8,0.00090871,-0.00199486,0.00057388,-0.02060573,0.,0.00019282,0.106347 39,-0.00536485,-0.00478904,-0.00403462,0.00536485,-0.00478904,0.004034 62,0.00482832,-0.00438782,-0.00363234,-0.00482832,-0.00438782,0.003632 34,0.,0.00773340,0.,0.,0.06986081,-0.00293179,-0.00443320,-0.00052430, -0.00293179,0.00443321,-0.00052430,0.00252840,-0.00385567,-0.00042189, 0.00252840,0.00385567,-0.00042189,-0.00019282,0.,0.00387576,0.00049056 ,0.,0.01661808,-0.00909819,0.,0.,-0.00458471,0.,0.,-0.00400156,0.,0.,- 0.00802079,0.,0.,-0.04479161,0.01428125,-0.00025452,-0.04479161,-0.014 28126,0.00025452,0.07901637,0.,-0.04306456,-0.06096017,0.,0.00314316,- 0.00258769,0.,0.00274345,0.00244404,0.,-0.03651397,0.04836130,0.024415 68,-0.02962024,0.00038761,-0.02441568,-0.02962024,0.00038761,0.,0.1559 6929,0.,-0.06215976,-0.12684618,0.,-0.00003677,-0.00156327,0.,-0.00003 242,-0.00124139,0.,0.04985783,-0.09649542,0.00013559,0.00007867,-0.009 30073,-0.00013559,0.00007867,-0.00930073,0.,0.01209054,0.23908415,-0.0 0458471,0.,0.,-0.00909819,0.,0.,-0.00802079,0.,0.,-0.00400156,0.,0.,-0 .04479161,-0.01428126,-0.00025452,-0.04479161,0.01428125,0.00025452,0. 03627208,0.,0.,0.07901637,0.,0.00314316,0.00258769,0.,-0.04306456,0.06 096017,0.,-0.03651397,-0.04836130,0.,0.00274345,-0.00244404,-0.0244156 8,-0.02962024,-0.00038761,0.02441568,-0.02962024,-0.00038761,0.,-0.023 03689,0.00012323,0.,0.15596929,0.,0.00003677,-0.00156327,0.,0.06215976 ,-0.12684618,0.,-0.04985783,-0.09649542,0.,0.00003242,-0.00124139,0.00 013559,-0.00007867,-0.00930073,-0.00013559,-0.00007867,-0.00930073,0., -0.00012323,0.00566356,0.,-0.01209054,0.23908415||0.,-0.00000013,0.000 00030,0.,0.00000013,0.00000030,0.,0.00000043,0.00000034,0.,-0.00000043 ,0.00000034,0.00000064,0.,0.00000003,-0.00000064,0.,0.00000003,0.,-0.0 0000005,-0.00000067,0.,0.00000005,-0.00000067|||@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 3 minutes 1.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 13 00:05:21 2014.