Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1316. 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 06-Feb-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\Al2Cl4Br2\isomer1\WD812_ ISOMER1_FREQ_GEN.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; ---------------------- wd812_isomer1_freq_gen ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62284 0.46091 Al 0. -1.62284 0.46091 Cl 1.62745 0. 0.4537 Cl -1.62745 0. 0.4537 Cl 0. 2.62218 2.30092 Cl 0. -2.62218 2.30092 Br 0. 2.75998 -1.50915 Br 0. -2.75998 -1.50915 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 1.622841 0.460908 2 13 0 0.000000 -1.622841 0.460908 3 17 0 1.627445 0.000000 0.453698 4 17 0 -1.627445 0.000000 0.453698 5 17 0 0.000000 2.622181 2.300921 6 17 0 0.000000 -2.622181 2.300921 7 35 0 0.000000 2.759977 -1.509152 8 35 0 0.000000 -2.759977 -1.509152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245682 0.000000 3 Cl 2.298313 2.298313 0.000000 4 Cl 2.298313 2.298313 3.254890 0.000000 5 Cl 2.093879 4.626647 3.596755 3.596755 0.000000 6 Cl 4.626647 2.093879 3.596755 3.596755 5.244362 7 Br 2.274690 4.805229 3.757503 3.757503 3.812564 8 Br 4.805229 2.274690 3.757503 3.757503 6.594261 6 7 8 6 Cl 0.000000 7 Br 6.594261 0.000000 8 Br 3.812564 5.519954 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 13 0 0.000000 1.622841 0.460908 2 13 0 0.000000 -1.622841 0.460908 3 17 0 1.627445 0.000000 0.453698 4 17 0 -1.627445 0.000000 0.453698 5 17 0 0.000000 2.622181 2.300921 6 17 0 0.000000 -2.622181 2.300921 7 35 0 0.000000 2.759977 -1.509152 8 35 0 0.000000 -2.759977 -1.509152 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378514 0.2513636 0.1959057 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 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 825.8241928641 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= 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 8.43D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.53D-01 1.69D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.44D-02 2.36D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 8.37D-05 1.90D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.46D-07 1.07D-04. 9 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 4.63D-10 4.01D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.11D-12 1.47D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 2.64D-15 8.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.23D-15 Solved reduced A of dimension 104 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 -9.52750 -9.47103 -9.47101 Alpha occ. eigenvalues -- -7.28553 -7.28551 -7.28464 -7.28464 -7.28122 Alpha occ. eigenvalues -- -7.28118 -7.23065 -7.23065 -7.22599 -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 -0.35487 -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 0.01410 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 0.37708 0.37832 Alpha virt. eigenvalues -- 0.40934 0.43207 0.43773 0.47858 0.47933 Alpha virt. eigenvalues -- 0.50569 0.51292 0.52094 0.53699 0.54154 Alpha virt. eigenvalues -- 0.54393 0.55274 0.55290 0.58695 0.61776 Alpha virt. eigenvalues -- 0.61981 0.63120 0.64137 0.65058 0.65090 Alpha virt. eigenvalues -- 0.66690 0.69198 0.74001 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 1.25497 1.25838 19.15998 19.51555 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289914 -0.043704 0.199011 0.199011 0.420031 -0.004519 2 Al -0.043704 11.289914 0.199011 0.199011 -0.004519 0.420031 3 Cl 0.199011 0.199011 16.884284 -0.050026 -0.018400 -0.018400 4 Cl 0.199011 0.199011 -0.050026 16.884284 -0.018400 -0.018400 5 Cl 0.420031 -0.004519 -0.018400 -0.018400 16.823572 0.000022 6 Cl -0.004519 0.420031 -0.018400 -0.018400 0.000022 16.823572 7 Br 0.449321 -0.002304 -0.018079 -0.018079 -0.017286 -0.000003 8 Br -0.002304 0.449321 -0.018079 -0.018079 -0.000003 -0.017286 7 8 1 Al 0.449321 -0.002304 2 Al -0.002304 0.449321 3 Cl -0.018079 -0.018079 4 Cl -0.018079 -0.018079 5 Cl -0.017286 -0.000003 6 Cl -0.000003 -0.017286 7 Br 6.755326 0.000004 8 Br 0.000004 6.755326 Mulliken charges: 1 1 Al 0.493240 2 Al 0.493240 3 Cl -0.159322 4 Cl -0.159322 5 Cl -0.185019 6 Cl -0.185019 7 Br -0.148899 8 Br -0.148899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493240 2 Al 0.493240 3 Cl -0.159322 4 Cl -0.159322 5 Cl -0.185019 6 Cl -0.185019 7 Br -0.148899 8 Br -0.148899 APT charges: 1 1 Al 1.822797 2 Al 1.822797 3 Cl -0.722340 4 Cl -0.722340 5 Cl -0.584116 6 Cl -0.584116 7 Br -0.516342 8 Br -0.516342 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822797 2 Al 1.822797 3 Cl -0.722340 4 Cl -0.722340 5 Cl -0.584116 6 Cl -0.584116 7 Br -0.516342 8 Br -0.516342 Electronic spatial extent (au): = 2831.6972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1733 Tot= 0.1733 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9091 YY= -116.8674 ZZ= -114.5067 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5187 YY= -5.4397 ZZ= -3.0790 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.1278 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7355 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.8614 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.4622 YYYY= -3097.8648 ZZZZ= -1427.8864 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.8331 XXZZ= -330.4914 YYZZ= -767.8007 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.258241928641D+02 E-N=-7.235073474859D+03 KE= 2.329922255652D+03 Symmetry A1 KE= 1.052370614928D+03 Symmetry A2 KE= 1.119185635835D+02 Symmetry B1 KE= 4.820986183360D+02 Symmetry B2 KE= 6.835344588047D+02 Exact polarizability: 78.152 0.000 117.672 0.000 0.000 118.573 Approx polarizability: 111.029 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 --- -1.3312 -0.7670 -0.0048 -0.0034 -0.0028 2.2427 Low frequencies --- 17.4983 51.1472 78.5270 Diagonal vibrational polarizability: 41.0460568 98.6935595 71.2782290 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 -- 17.4983 51.1472 78.5270 Red. masses -- 51.7129 43.3384 42.3566 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 13 0.00 0.00 -0.09 0.12 0.00 0.00 0.00 0.13 -0.03 2 13 0.00 0.00 -0.09 -0.12 0.00 0.00 0.00 -0.13 -0.03 3 17 0.00 0.00 -0.39 0.00 -0.12 0.00 -0.08 0.00 0.15 4 17 0.00 0.00 -0.39 0.00 0.12 0.00 0.08 0.00 0.15 5 17 0.00 -0.37 0.12 0.61 0.00 0.00 0.00 0.55 -0.25 6 17 0.00 0.37 0.12 -0.61 0.00 0.00 0.00 -0.55 -0.25 7 35 0.00 0.41 0.15 -0.31 0.00 0.00 0.00 0.29 0.06 8 35 0.00 -0.41 0.15 0.31 0.00 0.00 0.00 -0.29 0.06 4 5 6 B2 B1 B2 Frequencies -- 98.7715 103.0603 120.5799 Red. masses -- 41.9863 37.9242 38.6486 Frc consts -- 0.2413 0.2373 0.3311 IR Inten -- 0.1877 2.6218 12.8974 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.15 0.36 0.24 0.00 0.00 0.00 -0.28 -0.01 2 13 0.00 0.15 -0.36 0.24 0.00 0.00 0.00 -0.28 0.01 3 17 0.00 0.17 0.00 0.31 0.00 0.55 0.00 -0.29 0.00 4 17 0.00 0.17 0.00 0.31 0.00 -0.55 0.00 -0.29 0.00 5 17 0.00 0.38 0.25 -0.02 0.00 0.00 0.00 0.37 -0.38 6 17 0.00 0.38 -0.25 -0.02 0.00 0.00 0.00 0.37 0.38 7 35 0.00 -0.30 0.14 -0.21 0.00 0.00 0.00 0.06 0.23 8 35 0.00 -0.30 -0.14 -0.21 0.00 0.00 0.00 0.06 -0.23 7 8 9 B1 A2 A1 Frequencies -- 122.7317 156.7033 158.2583 Red. masses -- 34.1966 31.3232 41.2171 Frc consts -- 0.3035 0.4532 0.6082 IR Inten -- 6.0774 0.0000 5.1976 Atom AN X Y Z X Y Z X Y Z 1 13 0.25 0.00 0.00 0.53 0.00 0.00 0.00 0.06 -0.15 2 13 0.25 0.00 0.00 -0.53 0.00 0.00 0.00 -0.06 -0.15 3 17 0.36 0.00 -0.35 0.00 -0.38 0.00 -0.02 0.00 0.55 4 17 0.36 0.00 0.35 0.00 0.38 0.00 0.02 0.00 0.55 5 17 -0.43 0.00 0.00 -0.26 0.00 0.00 0.00 -0.30 0.05 6 17 -0.43 0.00 0.00 0.26 0.00 0.00 0.00 0.30 0.05 7 35 -0.05 0.00 0.00 -0.09 0.00 0.00 0.00 0.17 -0.21 8 35 -0.05 0.00 0.00 0.09 0.00 0.00 0.00 -0.17 -0.21 10 11 12 A1 A2 B2 Frequencies -- 193.9097 263.3746 278.5848 Red. masses -- 35.0720 31.0017 38.2830 Frc consts -- 0.7770 1.2670 1.7505 IR Inten -- 1.5726 0.0000 25.9099 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.39 0.18 0.50 0.00 0.00 0.00 -0.11 -0.18 2 13 0.00 -0.39 0.18 -0.50 0.00 0.00 0.00 -0.11 0.18 3 17 -0.27 0.00 -0.14 0.00 0.50 0.00 0.00 0.52 0.00 4 17 0.27 0.00 -0.14 0.00 -0.50 0.00 0.00 0.52 0.00 5 17 0.00 0.14 0.42 0.04 0.00 0.00 0.00 -0.20 -0.32 6 17 0.00 -0.14 0.42 -0.04 0.00 0.00 0.00 -0.20 0.32 7 35 0.00 0.02 -0.18 0.01 0.00 0.00 0.00 -0.11 0.19 8 35 0.00 -0.02 -0.18 -0.01 0.00 0.00 0.00 -0.11 -0.19 13 14 15 A1 B1 B2 Frequencies -- 308.3877 412.8850 419.6981 Red. masses -- 36.3727 29.3565 30.2185 Frc consts -- 2.0381 2.9486 3.1361 IR Inten -- 2.2088 149.1543 409.8705 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.04 0.13 0.59 0.00 0.00 0.00 0.60 -0.23 2 13 0.00 0.04 0.13 0.59 0.00 0.00 0.00 0.60 0.23 3 17 0.63 0.00 -0.04 -0.38 0.00 0.00 0.00 -0.21 0.00 4 17 -0.63 0.00 -0.04 -0.38 0.00 0.00 0.00 -0.21 0.00 5 17 0.00 0.15 0.20 -0.04 0.00 0.00 0.00 -0.09 -0.12 6 17 0.00 -0.15 0.20 -0.04 0.00 0.00 0.00 -0.09 0.12 7 35 0.00 0.07 -0.12 -0.02 0.00 0.00 0.00 -0.08 0.12 8 35 0.00 -0.07 -0.12 -0.02 0.00 0.00 0.00 -0.08 -0.12 16 17 18 A1 B2 A1 Frequencies -- 460.9630 570.8715 582.9066 Red. masses -- 29.5996 29.4415 29.3185 Frc consts -- 3.7057 5.6531 5.8693 IR Inten -- 34.9148 32.7046 277.4096 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.61 -0.26 0.00 0.15 0.59 0.00 0.19 0.58 2 13 0.00 -0.61 -0.26 0.00 0.15 -0.59 0.00 -0.19 0.58 3 17 0.19 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 -0.02 4 17 -0.19 0.00 0.02 0.00 -0.01 0.00 -0.03 0.00 -0.02 5 17 0.00 -0.07 -0.08 0.00 -0.17 -0.31 0.00 -0.17 -0.31 6 17 0.00 0.07 -0.08 0.00 -0.17 0.31 0.00 0.17 -0.31 7 35 0.00 -0.07 0.11 0.00 0.03 -0.06 0.00 0.02 -0.05 8 35 0.00 0.07 0.11 0.00 0.03 0.06 0.00 -0.02 -0.05 ------------------- - 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 -- 3355.464587179.804019212.29323 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 0.19591 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: 25.18 73.59 112.98 142.11 148.28 (Kelvin) 173.49 176.58 225.46 227.70 278.99 378.94 400.82 443.70 594.05 603.85 663.22 821.36 838.67 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 44.079 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 0.248786D+16 15.395826 35.450200 Total V=0 0.101231D+21 20.005312 46.063933 Vib (Bot) 0.359936D+01 0.556226 1.280757 Vib (Bot) 1 0.118391D+02 1.073318 2.471407 Vib (Bot) 2 0.404127D+01 0.606518 1.396560 Vib (Bot) 3 0.262318D+01 0.418827 0.964386 Vib (Bot) 4 0.207829D+01 0.317707 0.731548 Vib (Bot) 5 0.199014D+01 0.298884 0.688205 Vib (Bot) 6 0.169456D+01 0.229057 0.527424 Vib (Bot) 7 0.166401D+01 0.221156 0.509231 Vib (Bot) 8 0.129141D+01 0.111065 0.255736 Vib (Bot) 9 0.127812D+01 0.106572 0.245392 Vib (Bot) 10 0.103065D+01 0.013111 0.030190 Vib (Bot) 11 0.736243D+00 -0.132979 -0.306195 Vib (Bot) 12 0.690652D+00 -0.160741 -0.370120 Vib (Bot) 13 0.613739D+00 -0.212016 -0.488186 Vib (Bot) 14 0.427576D+00 -0.368987 -0.849624 Vib (Bot) 15 0.418467D+00 -0.378339 -0.871157 Vib (Bot) 16 0.368690D+00 -0.433338 -0.997798 Vib (Bot) 17 0.269365D+00 -0.569659 -1.311687 Vib (Bot) 18 0.260656D+00 -0.583932 -1.344552 Vib (V=0) 0.146457D+06 5.165711 11.894489 Vib (V=0) 1 0.123496D+02 1.091654 2.513627 Vib (V=0) 2 0.457209D+01 0.660114 1.519970 Vib (V=0) 3 0.317040D+01 0.501114 1.153859 Vib (V=0) 4 0.263759D+01 0.421208 0.969867 Vib (V=0) 5 0.255199D+01 0.406879 0.936873 Vib (V=0) 6 0.226679D+01 0.355411 0.818363 Vib (V=0) 7 0.223751D+01 0.349764 0.805362 Vib (V=0) 8 0.188483D+01 0.275271 0.633836 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 0.138997D+01 0.143007 0.329285 Vib (V=0) 12 0.135264D+01 0.131183 0.302060 Vib (V=0) 13 0.129163D+01 0.111138 0.255904 Vib (V=0) 14 0.115789D+01 0.063668 0.146600 Vib (V=0) 15 0.115201D+01 0.061456 0.141507 Vib (V=0) 16 0.112123D+01 0.049697 0.114430 Vib (V=0) 17 0.106794D+01 0.028547 0.065733 Vib (V=0) 18 0.106386D+01 0.026886 0.061907 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.266645D+07 6.425933 14.796257 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000001910 -0.000000240 2 13 0.000000000 -0.000001910 -0.000000240 3 17 -0.000001231 0.000000000 0.000000796 4 17 0.000001231 0.000000000 0.000000796 5 17 0.000000000 -0.000000791 -0.000000827 6 17 0.000000000 0.000000791 -0.000000827 7 35 0.000000000 0.000000196 0.000000271 8 35 0.000000000 -0.000000196 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001910 RMS 0.000000779 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 --- 0.08334 0.11763 0.13727 0.19231 0.23340 Eigenvalues --- 0.26904 0.37856 0.39165 Angle between quadratic step and forces= 63.67 degrees. ClnCor: largest displacement from symmetrization is 4.38D-12 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.35D-30 for atom 4. TrRot= 0.000000 0.000000 -0.000001 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 3.06673 0.00000 0.00000 0.00002 0.00002 3.06675 Z1 0.87099 0.00000 0.00000 -0.00001 -0.00001 0.87098 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -3.06673 0.00000 0.00000 -0.00002 -0.00002 -3.06675 Z2 0.87099 0.00000 0.00000 -0.00001 -0.00001 0.87098 X3 3.07543 0.00000 0.00000 -0.00002 -0.00002 3.07541 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 0.85736 0.00000 0.00000 -0.00001 -0.00001 0.85736 X4 -3.07543 0.00000 0.00000 0.00002 0.00002 -3.07541 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.85736 0.00000 0.00000 -0.00001 -0.00001 0.85736 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 4.95520 0.00000 0.00000 -0.00002 -0.00002 4.95518 Z5 4.34811 0.00000 0.00000 0.00001 0.00000 4.34812 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -4.95520 0.00000 0.00000 0.00002 0.00002 -4.95518 Z6 4.34811 0.00000 0.00000 0.00001 0.00000 4.34812 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 5.21560 0.00000 0.00000 0.00007 0.00007 5.21567 Z7 -2.85188 0.00000 0.00000 0.00002 0.00002 -2.85187 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -5.21560 0.00000 0.00000 -0.00007 -0.00007 -5.21567 Z8 -2.85188 0.00000 0.00000 0.00002 0.00002 -2.85187 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000069 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-9.755341D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|Gen|Al2Br2Cl4|WD812|06-Feb- 2015|0||# freq b3lyp/gen geom=connectivity gfinput integral=grid=ultra fine pseudo=read||wd812_isomer1_freq_gen||0,1|Al,0.,1.622841,0.460908| Al,0.,-1.622841,0.460908|Cl,1.627445,0.,0.453698|Cl,-1.627445,0.,0.453 698|Cl,0.,2.622181,2.300921|Cl,0.,-2.622181,2.300921|Br,0.,2.759977,-1 .509152|Br,0.,-2.759977,-1.509152||Version=EM64W-G09RevD.01|State=1-A1 |HF=-2352.4162785|RMSD=7.119e-009|RMSF=7.785e-007|ZeroPoint=0.0100213| Thermal=0.0225668|Dipole=0.,0.,0.0681905|DipoleDeriv=1.3037835,0.,0.,0 .,2.2742181,-0.0182993,0.,-0.0290682,1.8903904,1.3037835,0.,0.,0.,2.27 42181,0.0182993,0.,0.0290682,1.8903904,-0.7026998,0.,-0.0199123,0.,-1. 151291,0.,-0.0095377,0.,-0.3130286,-0.7026998,0.,0.0199123,0.,-1.15129 1,0.,0.0095377,0.,-0.3130286,-0.3114819,0.,0.,0.,-0.5829796,-0.2341803 ,0.,-0.3110504,-0.8578866,-0.3114819,0.,0.,0.,-0.5829796,0.2341803,0., 0.3110504,-0.8578866,-0.2896019,0.,0.,0.,-0.5399475,0.2131466,0.,0.305 7745,-0.7194752,-0.2896018,0.,0.,0.,-0.5399475,-0.2131466,0.,-0.305774 5,-0.7194752|Polar=78.1521566,0.,117.6716743,0.,0.,118.5729347|PG=C02V [SGV(Al2Br2Cl2),SGV'(Cl2)]|NImag=0||0.07901743,0.,0.15597046,0.,0.012 09280,0.23908029,0.03627225,0.,0.,0.07901743,0.,-0.02303726,0.00012332 ,0.,0.15597046,0.,-0.00012332,0.00566369,0.,-0.01209280,0.23908029,-0. 04479205,0.02441583,0.00013563,-0.04479205,-0.02441583,0.00013563,0.10 634769,0.01428157,-0.02962034,0.00007864,-0.01428157,-0.02962034,-0.00 007864,0.,0.06986101,-0.00025449,0.00038761,-0.00930075,-0.00025449,-0 .00038761,-0.00930075,-0.00049032,0.,0.01661812,-0.04479205,-0.0244158 3,-0.00013563,-0.04479205,0.02441583,-0.00013563,-0.02060512,0.,0.0001 9288,0.10634769,-0.01428157,-0.02962034,0.00007864,0.01428157,-0.02962 034,-0.00007864,0.,0.00773326,0.,0.,0.06986101,0.00025449,0.00038761,- 0.00930075,0.00025449,-0.00038761,-0.00930075,-0.00019288,0.,0.0038757 0,0.00049032,0.,0.01661812,-0.00909837,0.,0.,-0.00458467,0.,0.,0.00101 209,0.00536473,0.00293169,0.00101209,-0.00536473,-0.00293169,0.0080001 9,0.,-0.04306655,-0.06216050,0.,0.00314318,0.00003679,0.00237473,-0.00 478897,-0.00443307,-0.00237473,-0.00478896,-0.00443307,0.,0.04872906,0 .,-0.06096095,-0.12684281,0.,0.00258762,-0.00156323,0.00077991,-0.0040 3444,-0.00052418,-0.00077991,-0.00403444,-0.00052418,0.,0.06898339,0.1 3551717,-0.00458467,0.,0.,-0.00909837,0.,0.,0.00101209,-0.00536473,0.0 0293169,0.00101209,0.00536473,-0.00293169,0.00054551,0.,0.,0.00800019, 0.,0.00314318,-0.00003679,0.,-0.04306655,0.06216050,-0.00237473,-0.004 78896,0.00443307,0.00237473,-0.00478897,0.00443307,0.,-0.00067144,-0.0 0051150,0.,0.04872906,0.,-0.00258762,-0.00156323,0.,0.06096095,-0.1268 4281,0.00077991,0.00403444,-0.00052418,-0.00077991,0.00403444,-0.00052 418,0.,0.00051150,0.00107000,0.,-0.06898339,0.13551717,-0.00802095,0., 0.,-0.00400159,0.,0.,0.00090868,0.00482838,-0.00252848,0.00090868,-0.0 0482838,0.00252848,0.00250931,0.,0.,0.00060386,0.,0.,0.00667286,0.,-0. 03651258,0.04985630,0.,0.00274343,0.00003241,0.00199493,-0.00438783,0. 00385577,-0.00199493,-0.00438783,0.00385577,0.,0.00203239,-0.00153099, 0.,-0.00058871,0.00049868,0.,0.04164245,0.,0.04835979,-0.09649503,0.,- 0.00244408,-0.00124142,-0.00057393,0.00363244,-0.00042198,0.00057393,0 .00363244,-0.00042198,0.,0.00201956,-0.00704744,0.,0.00052459,-0.00008 533,0.,-0.05614634,0.10489290,-0.00400159,0.,0.,-0.00802095,0.,0.,0.00 090868,-0.00482838,-0.00252848,0.00090868,0.00482838,0.00252848,0.0006 0386,0.,0.,0.00250931,0.,0.,0.00041914,0.,0.,0.00667286,0.,0.00274343, -0.00003241,0.,-0.03651258,-0.04985630,-0.00199493,-0.00438783,-0.0038 5577,0.00199493,-0.00438783,-0.00385577,0.,-0.00058871,-0.00049868,0., 0.00203239,0.00153099,0.,-0.00054131,0.00042160,0.,0.04164245,0.,0.002 44408,-0.00124142,0.,-0.04835979,-0.09649503,-0.00057393,-0.00363244,- 0.00042198,0.00057393,-0.00363244,-0.00042198,0.,-0.00052459,-0.000085 33,0.,-0.00201956,-0.00704744,0.,-0.00042160,0.00082026,0.,0.05614634, 0.10489290||0.,-0.00000191,0.00000024,0.,0.00000191,0.00000024,0.00000 123,0.,-0.00000080,-0.00000123,0.,-0.00000080,0.,0.00000079,0.00000083 ,0.,-0.00000079,0.00000083,0.,-0.00000020,-0.00000027,0.,0.00000020,-0 .00000027|||@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 06 12:46:51 2015.