Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72955/Gau-15737.inp -scrdir=/home/scan-user-1/run/72955/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 15738. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3911278.cx1b/rwf ------------------------------------------------------ # 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=-5/1,2,3; 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; ------------------ Isomer 3 Frequency ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Br 3.24243 0.79041 0. Br -3.24243 -0.7904 0. Cl 0. -0.00001 -1.63517 Cl 0. 0. 1.63517 Cl 1.71046 -2.68411 0.00001 Cl -1.71045 2.68411 -0.00001 Al -1.49894 0.59791 0. Al 1.49894 -0.59791 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 35 0 3.242426 0.790405 0.000004 2 35 0 -3.242427 -0.790403 -0.000004 3 17 0 0.000002 -0.000005 -1.635171 4 17 0 -0.000003 0.000002 1.635171 5 17 0 1.710457 -2.684113 0.000010 6 17 0 -1.710454 2.684113 -0.000010 7 13 0 -1.498941 0.597908 0.000001 8 13 0 1.498941 -0.597909 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.674749 0.000000 3 Cl 3.716431 3.716429 0.000000 4 Cl 3.716430 3.716430 3.270342 0.000000 5 Cl 3.797263 5.302565 3.578255 3.578254 0.000000 6 Cl 5.302561 3.797263 3.578254 3.578255 6.365570 7 Al 4.745273 2.228711 2.297415 2.297409 4.590414 8 Al 2.228712 4.745274 2.297409 2.297416 2.096899 6 7 8 6 Cl 0.000000 7 Al 2.096900 0.000000 8 Al 4.590412 3.227580 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.242426 0.790405 0.000004 2 35 0 -3.242427 -0.790403 -0.000004 3 17 0 0.000002 -0.000005 -1.635171 4 17 0 -0.000003 0.000002 1.635171 5 17 0 1.710457 -2.684113 0.000010 6 17 0 -1.710454 2.684113 -0.000010 7 13 0 -1.498941 0.597908 0.000001 8 13 0 1.498941 -0.597909 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6255780 0.2325562 0.1938539 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 2 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 3 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 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+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 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 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 827.6581226671 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4243. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=37524068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41511898 A.U. after 12 cycles Convg = 0.6896D-08 -V/T = 2.0096 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4243. 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=37079550. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.42D+01 3.63D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 9.12D+00 8.47D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.57D-01 1.06D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.38D-03 1.14D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 4.53D-06 4.14D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 7.95D-09 2.02D-05. 6 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 7.07D-12 5.91D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 7.67D-15 1.60D-08. Inverted reduced A of dimension 152 with in-core refinement. Isotropic polarizability for W= 0.000000 103.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.58906-101.58904-101.53480-101.53479 -56.15955 Alpha occ. eigenvalues -- -56.15953 -9.52483 -9.52477 -9.46855 -9.46853 Alpha occ. eigenvalues -- -7.28273 -7.28272 -7.28199 -7.28198 -7.27848 Alpha occ. eigenvalues -- -7.27845 -7.22814 -7.22814 -7.22350 -7.22350 Alpha occ. eigenvalues -- -7.22331 -7.22330 -4.24828 -4.24827 -2.80214 Alpha occ. eigenvalues -- -2.80214 -2.80152 -2.80149 -2.79978 -2.79977 Alpha occ. eigenvalues -- -0.90816 -0.88552 -0.83495 -0.83306 -0.78599 Alpha occ. eigenvalues -- -0.78484 -0.50874 -0.50701 -0.46186 -0.43216 Alpha occ. eigenvalues -- -0.42851 -0.41131 -0.40726 -0.39968 -0.39084 Alpha occ. eigenvalues -- -0.37294 -0.35460 -0.35167 -0.34806 -0.34569 Alpha occ. eigenvalues -- -0.32960 -0.32356 -0.32349 -0.32129 Alpha virt. eigenvalues -- -0.05790 -0.04149 -0.02837 0.01541 0.02032 Alpha virt. eigenvalues -- 0.03112 0.03450 0.05760 0.08527 0.11540 Alpha virt. eigenvalues -- 0.13467 0.14707 0.15368 0.17058 0.18525 Alpha virt. eigenvalues -- 0.19883 0.27943 0.33022 0.33274 0.33377 Alpha virt. eigenvalues -- 0.33877 0.34928 0.36527 0.37559 0.38051 Alpha virt. eigenvalues -- 0.40752 0.43639 0.43842 0.47500 0.47788 Alpha virt. eigenvalues -- 0.49774 0.52431 0.53267 0.53655 0.53950 Alpha virt. eigenvalues -- 0.54315 0.55458 0.55667 0.58780 0.62061 Alpha virt. eigenvalues -- 0.62260 0.63992 0.64391 0.65383 0.65431 Alpha virt. eigenvalues -- 0.67848 0.69356 0.74811 0.79958 0.80809 Alpha virt. eigenvalues -- 0.82022 0.84646 0.84910 0.85019 0.85734 Alpha virt. eigenvalues -- 0.85919 0.86902 0.90163 0.95219 0.95667 Alpha virt. eigenvalues -- 0.97250 0.98209 1.05328 1.06944 1.09436 Alpha virt. eigenvalues -- 1.14680 1.25674 1.25978 19.35236 19.46239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.718379 -0.000004 -0.019288 -0.019288 -0.017210 -0.000003 2 Br -0.000004 6.718378 -0.019288 -0.019288 -0.000003 -0.017210 3 Cl -0.019288 -0.019288 16.885452 -0.048534 -0.019542 -0.019542 4 Cl -0.019288 -0.019288 -0.048534 16.885452 -0.019542 -0.019542 5 Cl -0.017210 -0.000003 -0.019542 -0.019542 16.831175 -0.000003 6 Cl -0.000003 -0.017210 -0.019542 -0.019542 -0.000003 16.831175 7 Al -0.000819 0.462723 0.200097 0.200100 -0.004548 0.419712 8 Al 0.462722 -0.000819 0.200100 0.200097 0.419713 -0.004548 7 8 1 Br -0.000819 0.462722 2 Br 0.462723 -0.000819 3 Cl 0.200097 0.200100 4 Cl 0.200100 0.200097 5 Cl -0.004548 0.419713 6 Cl 0.419712 -0.004548 7 Al 11.293133 -0.044381 8 Al -0.044381 11.293133 Mulliken atomic charges: 1 1 Br -0.124489 2 Br -0.124488 3 Cl -0.159455 4 Cl -0.159455 5 Cl -0.190039 6 Cl -0.190040 7 Al 0.473983 8 Al 0.473983 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.124489 2 Br -0.124488 3 Cl -0.159455 4 Cl -0.159455 5 Cl -0.190039 6 Cl -0.190040 7 Al 0.473983 8 Al 0.473983 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Br -0.515567 2 Br -0.515567 3 Cl -0.720351 4 Cl -0.720351 5 Cl -0.582897 6 Cl -0.582897 7 Al 1.818816 8 Al 1.818816 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Br -0.515567 2 Br -0.515567 3 Cl -0.720351 4 Cl -0.720351 5 Cl -0.582897 6 Cl -0.582897 7 Al 1.818816 8 Al 1.818816 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2600.6405 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= -115.0683 YY= -114.7988 ZZ= -102.8773 XY= 0.9468 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1535 YY= -3.8840 ZZ= 8.0375 XY= 0.9468 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 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= -2939.4922 YYYY= -1430.1511 ZZZZ= -525.0962 XXXY= 194.4680 XXXZ= -0.0024 YYYX= 216.1439 YYYZ= 0.0013 ZZZX= -0.0021 ZZZY= 0.0013 XXYY= -727.1428 XXZZ= -553.9314 YYZZ= -325.3586 XXYZ= 0.0007 YYXZ= -0.0008 ZZXY= 53.5902 N-N= 8.276581226671D+02 E-N=-7.238979190597D+03 KE= 2.330000023216D+03 Exact polarizability: 121.382 6.815 111.198 0.000 0.000 78.334 Approx polarizability: 152.559 18.714 156.823 0.000 0.000 111.476 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4243. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -25.3151 -22.3453 -19.2122 -6.5745 -0.0015 -0.0005 Low frequencies --- 0.0023 40.1569 71.6131 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -22.3453 40.1569 71.4393 Red. masses -- 44.5597 47.6197 52.4487 Frc consts -- 0.0131 0.0452 0.1577 IR Inten -- 0.5763 0.2760 0.0000 Atom AN X Y Z X Y Z X Y Z 1 35 -0.22 0.26 0.00 0.00 0.00 0.39 0.44 -0.13 0.00 2 35 -0.22 0.26 0.00 0.00 0.00 0.39 -0.44 0.13 0.00 3 17 -0.02 -0.39 0.00 0.00 0.00 -0.21 0.00 0.00 0.07 4 17 -0.02 -0.39 0.00 0.00 0.00 -0.21 0.00 0.00 -0.07 5 17 0.45 -0.09 0.00 0.00 0.00 -0.52 0.44 0.19 0.00 6 17 0.45 -0.09 0.00 0.00 0.00 -0.52 -0.44 -0.19 0.00 7 13 0.09 -0.13 0.00 0.00 0.00 -0.20 -0.18 -0.16 0.00 8 13 0.09 -0.13 0.00 0.00 0.00 -0.20 0.18 0.16 0.00 4 5 6 A A A Frequencies -- 105.3873 112.1674 116.1825 Red. masses -- 38.8757 36.5467 34.2848 Frc consts -- 0.2544 0.2709 0.2727 IR Inten -- 0.0000 0.0000 8.8892 Atom AN X Y Z X Y Z X Y Z 1 35 -0.20 -0.14 0.00 0.00 0.00 -0.15 0.00 0.00 0.10 2 35 0.20 0.14 0.00 0.00 0.00 0.15 0.00 0.00 0.10 3 17 0.00 0.00 0.05 0.34 0.55 0.00 0.00 0.00 -0.43 4 17 0.00 0.00 -0.05 -0.34 -0.55 0.00 0.00 0.00 -0.43 5 17 0.54 -0.24 0.00 0.00 0.00 0.21 0.00 0.00 0.45 6 17 -0.54 0.24 0.00 0.00 0.00 -0.21 0.00 0.00 0.45 7 13 0.04 0.29 0.00 0.00 0.00 -0.15 0.00 0.00 -0.32 8 13 -0.04 -0.29 0.00 0.00 0.00 0.15 0.00 0.00 -0.32 7 8 9 A A A Frequencies -- 117.8792 153.1146 162.4715 Red. masses -- 36.9695 31.0452 39.0422 Frc consts -- 0.3027 0.4288 0.6072 IR Inten -- 14.0219 0.0000 7.3427 Atom AN X Y Z X Y Z X Y Z 1 35 0.03 -0.20 0.00 0.00 0.00 -0.08 -0.21 -0.09 0.00 2 35 0.03 -0.20 0.00 0.00 0.00 0.08 -0.21 -0.09 0.00 3 17 -0.32 0.03 0.00 0.28 -0.23 0.00 0.26 0.50 0.00 4 17 -0.32 0.03 0.00 -0.28 0.23 0.00 0.26 0.50 0.00 5 17 0.43 0.27 0.00 0.00 0.00 -0.28 0.25 -0.17 0.00 6 17 0.43 0.27 0.00 0.00 0.00 0.28 0.25 -0.17 0.00 7 13 -0.25 0.19 0.00 0.00 0.00 -0.53 -0.04 -0.18 0.00 8 13 -0.25 0.19 0.00 0.00 0.00 0.53 -0.04 -0.18 0.00 10 11 12 A A A Frequencies -- 192.8422 262.6633 286.1627 Red. masses -- 36.4632 31.3225 37.6243 Frc consts -- 0.7989 1.2732 1.8153 IR Inten -- 0.0000 0.0000 39.8774 Atom AN X Y Z X Y Z X Y Z 1 35 -0.14 -0.18 0.00 0.00 0.00 0.02 -0.15 -0.12 0.00 2 35 0.14 0.18 0.00 0.00 0.00 -0.02 -0.15 -0.12 0.00 3 17 0.00 0.00 -0.29 -0.48 0.19 0.00 0.47 -0.24 0.00 4 17 0.00 0.00 0.29 0.48 -0.19 0.00 0.47 -0.24 0.00 5 17 0.08 0.41 0.00 0.00 0.00 0.05 -0.06 0.37 0.00 6 17 -0.08 -0.41 0.00 0.00 0.00 -0.05 -0.06 0.37 0.00 7 13 0.33 -0.28 0.00 0.00 0.00 -0.48 -0.09 0.19 0.00 8 13 -0.33 0.28 0.00 0.00 0.00 0.48 -0.09 0.19 0.00 13 14 15 A A A Frequencies -- 311.2642 411.4233 436.9371 Red. masses -- 36.6125 29.4013 30.6173 Frc consts -- 2.0900 2.9322 3.4439 IR Inten -- 0.0000 150.2253 417.7253 Atom AN X Y Z X Y Z X Y Z 1 35 -0.12 -0.09 0.00 0.00 0.00 0.01 0.12 0.09 0.00 2 35 0.12 0.09 0.00 0.00 0.00 0.01 0.12 0.09 0.00 3 17 0.00 0.00 0.63 0.00 0.00 0.39 0.17 -0.05 0.00 4 17 0.00 0.00 -0.63 0.00 0.00 0.39 0.17 -0.05 0.00 5 17 -0.05 0.25 0.00 0.00 0.00 0.04 0.04 -0.23 0.00 6 17 0.05 -0.25 0.00 0.00 0.00 0.04 0.04 -0.23 0.00 7 13 -0.04 -0.10 0.00 0.00 0.00 -0.59 -0.62 0.09 0.00 8 13 0.04 0.10 0.00 0.00 0.00 -0.59 -0.62 0.09 0.00 16 17 18 A A A Frequencies -- 477.8910 582.0378 590.4614 Red. masses -- 29.8695 29.4657 29.3996 Frc consts -- 4.0192 5.8812 6.0391 IR Inten -- 0.0000 0.0000 315.9892 Atom AN X Y Z X Y Z X Y Z 1 35 0.11 0.08 0.00 -0.06 -0.05 0.00 0.07 0.06 0.00 2 35 -0.11 -0.08 0.00 0.06 0.05 0.00 0.07 0.06 0.00 3 17 0.00 0.00 0.17 0.00 0.00 0.01 0.01 0.02 0.00 4 17 0.00 0.00 -0.17 0.00 0.00 -0.01 0.01 0.02 0.00 5 17 0.04 -0.17 0.00 0.03 -0.33 0.00 -0.02 0.31 0.00 6 17 -0.04 0.17 0.00 -0.03 0.33 0.00 -0.02 0.31 0.00 7 13 0.65 -0.07 0.00 -0.13 -0.60 0.00 -0.18 -0.60 0.00 8 13 -0.65 0.07 0.00 0.13 0.60 0.00 -0.18 -0.60 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 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 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 -- 2884.917997760.450369309.80200 X 0.99967 -0.02569 0.00000 Y 0.02569 0.99967 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03002 0.01116 0.00930 Rotational constants (GHZ): 0.62558 0.23256 0.19385 1 imaginary frequencies ignored. Zero-point vibrational energy 26500.2 (Joules/Mol) 6.33369 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.78 102.79 151.63 161.38 167.16 (Kelvin) 169.60 220.30 233.76 277.46 377.91 411.72 447.84 591.95 628.65 687.58 837.42 849.54 Zero-point correction= 0.010093 (Hartree/Particle) Thermal correction to Energy= 0.021708 Thermal correction to Enthalpy= 0.022652 Thermal correction to Gibbs Free Energy= -0.031837 Sum of electronic and zero-point Energies= -2352.405026 Sum of electronic and thermal Energies= -2352.393411 Sum of electronic and thermal Enthalpies= -2352.392467 Sum of electronic and thermal Free Energies= -2352.446956 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.622 34.652 114.683 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.699 Vibrational 11.845 28.690 37.518 Vibration 1 0.594 1.981 5.251 Vibration 2 0.598 1.968 4.113 Vibration 3 0.605 1.945 3.352 Vibration 4 0.607 1.939 3.231 Vibration 5 0.608 1.936 3.163 Vibration 6 0.608 1.934 3.135 Vibration 7 0.619 1.899 2.633 Vibration 8 0.623 1.888 2.521 Vibration 9 0.635 1.850 2.200 Vibration 10 0.670 1.741 1.644 Vibration 11 0.684 1.699 1.497 Vibration 12 0.700 1.652 1.356 Vibration 13 0.775 1.445 0.922 Vibration 14 0.797 1.390 0.836 Vibration 15 0.834 1.299 0.716 Vibration 16 0.939 1.070 0.482 Vibration 17 0.948 1.052 0.466 Q Log10(Q) Ln(Q) Total Bot 0.440728D+15 14.644171 33.719449 Total V=0 0.193550D+20 19.286793 44.409483 Vib (Bot) 0.328985D+00 -0.482824 -1.111743 Vib (Bot) 1 0.515231D+01 0.712002 1.639445 Vib (Bot) 2 0.288640D+01 0.460356 1.060009 Vib (Bot) 3 0.194529D+01 0.288983 0.665409 Vib (Bot) 4 0.182510D+01 0.261286 0.601634 Vib (Bot) 5 0.176047D+01 0.245628 0.565579 Vib (Bot) 6 0.173446D+01 0.239165 0.550697 Vib (Bot) 7 0.132309D+01 0.121591 0.279973 Vib (Bot) 8 0.124336D+01 0.094598 0.217819 Vib (Bot) 9 0.103677D+01 0.015681 0.036106 Vib (Bot) 10 0.738498D+00 -0.131651 -0.303137 Vib (Bot) 11 0.669659D+00 -0.174146 -0.400987 Vib (Bot) 12 0.607054D+00 -0.216773 -0.499138 Vib (Bot) 13 0.429566D+00 -0.366970 -0.844979 Vib (Bot) 14 0.396606D+00 -0.401641 -0.924813 Vib (Bot) 15 0.350600D+00 -0.455187 -1.048108 Vib (Bot) 16 0.261274D+00 -0.582905 -1.342187 Vib (Bot) 17 0.255364D+00 -0.592840 -1.365064 Vib (V=0) 0.144477D+05 4.159799 9.578291 Vib (V=0) 1 0.567651D+01 0.754082 1.736337 Vib (V=0) 2 0.342938D+01 0.535216 1.232381 Vib (V=0) 3 0.250852D+01 0.399417 0.919691 Vib (V=0) 4 0.239235D+01 0.378825 0.872276 Vib (V=0) 5 0.233009D+01 0.367373 0.845908 Vib (V=0) 6 0.230509D+01 0.362688 0.835121 Vib (V=0) 7 0.191442D+01 0.282037 0.649413 Vib (V=0) 8 0.184013D+01 0.264849 0.609836 Vib (V=0) 9 0.165104D+01 0.217756 0.501403 Vib (V=0) 10 0.139184D+01 0.143589 0.330627 Vib (V=0) 11 0.133573D+01 0.125718 0.289477 Vib (V=0) 12 0.128646D+01 0.109395 0.251892 Vib (V=0) 13 0.115919D+01 0.064153 0.147719 Vib (V=0) 14 0.113820D+01 0.056218 0.129446 Vib (V=0) 15 0.111067D+01 0.045586 0.104966 Vib (V=0) 16 0.106415D+01 0.027002 0.062175 Vib (V=0) 17 0.106144D+01 0.025894 0.059623 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.516805D+07 6.713327 15.458006 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.010501824 0.007610127 -0.000000022 2 35 -0.010502104 -0.007610316 0.000000022 3 17 -0.000000169 0.000000069 0.000335146 4 17 0.000000212 -0.000000060 -0.000335146 5 17 0.000596402 0.000382920 -0.000000065 6 17 -0.000596381 -0.000383131 0.000000065 7 13 0.009519431 0.008646060 -0.000000367 8 13 -0.009519216 -0.008645669 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.010502104 RMS 0.005277230 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 --- -0.00093 0.00330 0.00971 0.01685 0.01705 Eigenvalues --- 0.01827 0.02107 0.02718 0.03964 0.05366 Eigenvalues --- 0.08374 0.12015 0.13956 0.19116 0.25232 Eigenvalues --- 0.29036 0.40438 0.41524 Eigenvalue 1 is -9.26D-04 should be greater than 0.000000 Eigenvector: Y2 Y1 X5 X6 X2 1 0.39782 0.39781 0.36223 0.36223 -0.34058 X1 Y3 Y4 X3 X4 1 -0.34058 -0.27626 -0.27626 -0.13006 -0.13006 Angle between quadratic step and forces= 59.54 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000577 0.000000 0.000577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 6.12730 0.01050 0.00000 0.09984 0.09813 6.22543 Y1 1.49365 0.00761 0.00000 -0.01694 -0.00976 1.48389 Z1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -6.12730 -0.01050 0.00000 -0.09984 -0.09813 -6.22543 Y2 -1.49365 -0.00761 0.00000 0.01694 0.00975 -1.48389 Z2 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Z3 -3.09003 0.00034 0.00000 0.01537 0.01537 -3.07465 X4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 3.09003 -0.00034 0.00000 -0.01537 -0.01537 3.07465 X5 3.23230 0.00060 0.00000 0.05513 0.06101 3.29330 Y5 -5.07224 0.00038 0.00000 -0.01723 -0.01343 -5.08567 Z5 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 X6 -3.23229 -0.00060 0.00000 -0.05513 -0.06101 -3.29330 Y6 5.07224 -0.00038 0.00000 0.01723 0.01343 5.08567 Z6 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 X7 -2.83259 0.00952 0.00000 -0.00728 -0.00861 -2.84120 Y7 1.12988 0.00865 0.00000 0.02779 0.02451 1.15439 Z7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 X8 2.83259 -0.00952 0.00000 0.00728 0.00862 2.84120 Y8 -1.12988 -0.00865 0.00000 -0.02779 -0.02451 -1.15439 Z8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.010502 0.000450 NO RMS Force 0.005277 0.000300 NO Maximum Displacement 0.098130 0.001800 NO RMS Displacement 0.034807 0.001200 NO Predicted change in Energy=-1.120374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-1\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\25-Feb-2013 \0\\# freq b3lyp/gen geom=connectivity gfinput pseudo=read\\Isomer 3 F requency\\0,1\Br,3.242426,0.790405,0.000004\Br,-3.242427,-0.790403,-0. 000004\Cl,0.000002,-0.000005,-1.635171\Cl,-0.000003,0.000002,1.635171\ Cl,1.710457,-2.684113,0.00001\Cl,-1.710454,2.684113,-0.00001\Al,-1.498 941,0.597908,0.000001\Al,1.498941,-0.597909,-0.000001\\Version=EM64L-G 09RevC.01\State=1-A\HF=-2352.415119\RMSD=6.896e-09\RMSF=5.277e-03\Zero Point=0.0100934\Thermal=0.0217081\Dipole=-0.0000015,-0.0000031,0.\Dipo leDeriv=-0.7464725,-0.2185181,-0.0000006,-0.3060042,-0.5192352,-0.0000 003,-0.0000012,-0.0000007,-0.2809943,-0.7464732,-0.218518,-0.0000006,- 0.3060042,-0.5192345,-0.0000003,-0.0000012,-0.0000007,-0.2809941,-1.05 42191,0.2346245,-0.0000012,0.2619874,-0.3958075,-0.0000006,0.,-0.00000 11,-0.7110278,-1.0542191,0.2346245,-0.000001,0.2619874,-0.3958075,0.,0 .0000002,-0.0000003,-0.7110278,-0.4337532,0.0490594,-0.0000003,0.14838 35,-0.9987252,0.0000025,-0.0000007,0.0000035,-0.3162119,-0.4337531,0.0 490586,-0.0000003,0.1483828,-0.9987252,0.0000025,-0.0000007,0.0000035, -0.3162121,2.2344451,-0.0651653,0.000002,-0.1043665,1.9137675,-0.00000 19,0.0000018,-0.0000021,1.308234,2.2344452,-0.0651656,0.000002,-0.1043 663,1.9137676,-0.0000019,0.0000018,-0.0000021,1.308234\Polar=121.38226 81,6.8155,111.1982786,0.0001202,-0.0000743,78.3339536\PG=C01 [X(Al2Br2 Cl4)]\NImag=1\\0.10478852,0.07730249,0.06695461,0.00000027,0.00000019, 0.00427145,-0.00081400,-0.00019891,0.,0.10478915,-0.00019891,0.0001468 4,0.,0.07730281,0.06695462,0.,0.,0.00057592,0.00000027,0.00000019,0.00 427138,-0.00691804,-0.00131635,-0.00584993,-0.00691811,-0.00131633,0.0 0584992,0.06327739,-0.00167944,0.00166993,-0.00068607,-0.00167940,0.00 166993,0.00068604,-0.01868620,0.02500554,-0.00237626,0.00016505,0.0008 1641,0.00237627,-0.00016505,0.00081642,0.00000103,-0.00000022,0.105978 66,-0.00691810,-0.00131634,0.00584991,-0.00691805,-0.00131634,-0.00584 994,0.00708534,-0.00130653,0.00000006,0.06327739,-0.00167941,0.0016699 3,0.00068605,-0.00167943,0.00166993,-0.00068606,-0.00130653,0.00421323 ,-0.00000006,-0.01868620,0.02500554,0.00237626,-0.00016505,0.00081642, -0.00237627,0.00016506,0.00081641,0.00000006,-0.00000006,-0.01976399,0 .00000104,-0.00000034,0.10597866,0.00066279,-0.00518820,0.00000001,-0. 00038593,0.00006948,0.,-0.00127037,0.00483417,-0.00203951,-0.00127041, 0.00483419,0.00203949,0.01285247,-0.00149817,-0.00566181,0.00000002,0. 00103399,0.00076272,0.,0.00456003,-0.00427826,0.00183296,0.00456010,-0 .00427832,-0.00183295,-0.01758741,0.16939574,0.,0.,0.00252907,0.,0.,0. 00049678,-0.00400935,0.00490624,0.00093266,0.00400933,-0.00490619,0.00 093270,0.00000010,-0.00000081,0.00830954,-0.00038593,0.00006948,0.,0.0 0066278,-0.00518821,0.00000001,-0.00127040,0.00483418,0.00203948,-0.00 127035,0.00483416,-0.00203951,-0.00015979,0.00062414,0.,0.01285246,0.0 0103399,0.00076272,0.,-0.00149817,-0.00566181,0.00000002,0.00456010,-0 .00427833,-0.00183295,0.00456003,-0.00427827,0.00183296,0.00062414,-0. 00054139,0.,-0.01758712,0.16939529,0.,0.,0.00049678,0.,0.,0.00252907,0 .00400932,-0.00490619,0.00093270,-0.00400934,0.00490624,0.00093266,0., 0.,0.00070869,0.00000010,-0.00000081,0.00830959,0.00307888,0.00073702, 0.,-0.09349472,-0.07008952,-0.00000026,-0.02699243,0.00684148,0.022602 60,-0.02699338,0.00684178,-0.02260367,0.00153548,-0.00395982,0.0000000 2,-0.01196425,0.01226687,-0.00000008,0.17440349,-0.00178739,-0.0015742 2,0.,-0.07149349,-0.06396802,-0.00000019,0.00675249,-0.01200097,-0.009 00760,0.00675282,-0.01200107,0.00900792,-0.00129188,-0.00000899,-0.000 00001,0.01370524,-0.15538921,0.00000076,0.03737486,0.24302622,0.000000 02,0.,-0.00414267,-0.00000028,-0.00000021,-0.00536330,0.01329968,-0.00 531773,-0.04485586,-0.01330073,0.00531804,-0.04485701,0.00000002,-0.00 000003,-0.00468211,-0.00000009,0.00000079,-0.00922737,0.00000142,-0.00 000093,0.07660646,-0.09349413,-0.07008919,-0.00000026,0.00307888,0.000 73702,0.,-0.02699338,0.00684175,-0.02260366,-0.02699244,0.00684145,0.0 2260259,-0.01196425,0.01226714,-0.00000008,0.00153548,-0.00395983,0.00 000002,-0.01957307,0.00998734,-0.00000003,0.17440290,-0.07149316,-0.06 396798,-0.00000019,-0.00178739,-0.00157421,0.,0.00675281,-0.01200105,0 .00900787,0.00675247,-0.01200096,-0.00900755,0.01370551,-0.15538968,0. 00000076,-0.00129188,-0.00000899,-0.00000001,0.00998733,0.00191626,0.0 0000006,0.03737432,0.24302662,-0.00000028,-0.00000021,-0.00536337,0.00 000002,0.,-0.00414267,-0.01330073,0.00531798,-0.04485699,0.01329968,-0 .00531767,-0.04485584,-0.00000009,0.00000079,-0.00922733,0.00000002,-0 .00000003,-0.00468211,-0.00000003,0.00000006,0.03652187,0.00000142,-0. 00000093,0.07660644\\-0.01050182,-0.00761013,0.00000002,0.01050210,0.0 0761032,-0.00000002,0.00000017,-0.00000007,-0.00033515,-0.00000021,0.0 0000006,0.00033515,-0.00059640,-0.00038292,0.00000006,0.00059638,0.000 38313,-0.00000006,-0.00951943,-0.00864606,0.00000037,0.00951922,0.0086 4567,-0.00000037\\\@ MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 5 minutes 3.9 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 17:24:30 2013.