Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72957/Gau-16066.inp -scrdir=/home/scan-user-1/run/72957/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 16067. 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.3911284.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 4 Frequency ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Br -0.39046 0.22122 1.59332 Br 2.78146 -1.13527 -0.12157 Cl -0.30142 0.05171 -1.80085 Cl 1.81128 2.52705 -0.32087 Cl -3.35248 1.31907 -0.39838 Cl -2.56293 -2.22952 -0.20154 Al 1.26893 0.50485 -0.17767 Al -1.94514 -0.22558 -0.22567 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 -0.390456 0.221215 1.593317 2 35 0 2.781461 -1.135268 -0.121567 3 17 0 -0.301419 0.051711 -1.800851 4 17 0 1.811277 2.527054 -0.320870 5 17 0 -3.352481 1.319066 -0.398381 6 17 0 -2.562928 -2.229520 -0.201536 7 13 0 1.268927 0.504853 -0.177669 8 13 0 -1.945143 -0.225575 -0.225673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.852523 0.000000 3 Cl 3.399564 3.705815 0.000000 4 Cl 3.718687 3.793887 3.575074 0.000000 5 Cl 3.734398 6.612536 3.589163 5.303738 0.000000 6 Cl 3.734600 5.455848 3.588349 6.463196 3.640687 7 Al 2.443439 2.231794 2.303485 2.098558 4.697773 8 Al 2.434214 4.814475 2.293448 4.657974 2.096746 6 7 8 6 Cl 0.000000 7 Al 4.707492 0.000000 8 Al 2.097150 3.296373 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 -0.390456 0.221215 1.593317 2 35 0 2.781461 -1.135268 -0.121567 3 17 0 -0.301419 0.051711 -1.800851 4 17 0 1.811277 2.527054 -0.320870 5 17 0 -3.352481 1.319066 -0.398381 6 17 0 -2.562928 -2.229520 -0.201536 7 13 0 1.268927 0.504853 -0.177669 8 13 0 -1.945143 -0.225575 -0.225673 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5623738 0.2752819 0.2429890 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 795.1538107721 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= 694 LenP2D= 4128. 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) = -2352.40998169 A.U. after 12 cycles Convg = 0.7387D-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= 694 LenP2D= 4128. 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=37079543. 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= 9.26D+01 3.27D+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= 9.83D+00 7.03D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.30D-01 6.59D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 2.73D-03 9.04D-03. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 4.52D-06 4.48D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.04D-08 1.75D-05. 5 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.33D-11 5.89D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.75D-14 2.03D-08. Inverted reduced A of dimension 151 with in-core refinement. Isotropic polarizability for W= 0.000000 104.67 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 -- -101.59003-101.53575-101.53448-101.53438 -56.15849 Alpha occ. eigenvalues -- -56.15803 -9.52580 -9.46948 -9.46823 -9.46812 Alpha occ. eigenvalues -- -7.28380 -7.28293 -7.27946 -7.22910 -7.22785 Alpha occ. eigenvalues -- -7.22774 -7.22443 -7.22425 -7.22320 -7.22308 Alpha occ. eigenvalues -- -7.22300 -7.22288 -4.24835 -4.24691 -2.80217 Alpha occ. eigenvalues -- -2.80154 -2.80106 -2.80019 -2.79965 -2.79814 Alpha occ. eigenvalues -- -0.90044 -0.84534 -0.83732 -0.83122 -0.82842 Alpha occ. eigenvalues -- -0.78577 -0.50545 -0.49898 -0.44944 -0.43111 Alpha occ. eigenvalues -- -0.42691 -0.40591 -0.39764 -0.39574 -0.38784 Alpha occ. eigenvalues -- -0.36890 -0.35678 -0.35504 -0.34968 -0.34722 Alpha occ. eigenvalues -- -0.34235 -0.33680 -0.32592 -0.32222 Alpha virt. eigenvalues -- -0.06072 -0.04855 -0.02717 0.01473 0.02104 Alpha virt. eigenvalues -- 0.03097 0.03362 0.05207 0.08702 0.11590 Alpha virt. eigenvalues -- 0.13637 0.14810 0.15579 0.17514 0.18264 Alpha virt. eigenvalues -- 0.20674 0.29467 0.32656 0.33329 0.33724 Alpha virt. eigenvalues -- 0.33849 0.34516 0.36152 0.39387 0.39622 Alpha virt. eigenvalues -- 0.43081 0.43178 0.43524 0.46798 0.47258 Alpha virt. eigenvalues -- 0.49651 0.50893 0.52129 0.53631 0.54003 Alpha virt. eigenvalues -- 0.56391 0.57169 0.58764 0.59620 0.61190 Alpha virt. eigenvalues -- 0.61901 0.63193 0.64415 0.64865 0.65754 Alpha virt. eigenvalues -- 0.67072 0.69635 0.74458 0.81230 0.82941 Alpha virt. eigenvalues -- 0.84065 0.85305 0.85442 0.85662 0.85730 Alpha virt. eigenvalues -- 0.86208 0.87328 0.91661 0.92963 0.94042 Alpha virt. eigenvalues -- 0.96347 0.97595 1.01205 1.05607 1.09634 Alpha virt. eigenvalues -- 1.23003 1.24750 1.27804 19.32955 19.66205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.759928 -0.020168 -0.049627 -0.019128 -0.018246 -0.018332 2 Br -0.020168 6.725709 -0.019968 -0.017425 -0.000003 0.000018 3 Cl -0.049627 -0.019968 16.890502 -0.019481 -0.018649 -0.018795 4 Cl -0.019128 -0.017425 -0.019481 16.836682 0.000048 -0.000002 5 Cl -0.018246 -0.000003 -0.018649 0.000048 16.829456 -0.018349 6 Cl -0.018332 0.000018 -0.018795 -0.000002 -0.018349 16.830581 7 Al 0.223177 0.459580 0.192794 0.414955 -0.004543 -0.004373 8 Al 0.227346 -0.001885 0.200150 -0.005194 0.419319 0.418112 7 8 1 Br 0.223177 0.227346 2 Br 0.459580 -0.001885 3 Cl 0.192794 0.200150 4 Cl 0.414955 -0.005194 5 Cl -0.004543 0.419319 6 Cl -0.004373 0.418112 7 Al 11.317265 -0.044462 8 Al -0.044462 11.296138 Mulliken atomic charges: 1 1 Br -0.084951 2 Br -0.125859 3 Cl -0.156925 4 Cl -0.190455 5 Cl -0.189034 6 Cl -0.188860 7 Al 0.445607 8 Al 0.490476 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.084951 2 Br -0.125859 3 Cl -0.156925 4 Cl -0.190455 5 Cl -0.189034 6 Cl -0.188860 7 Al 0.445607 8 Al 0.490476 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Br -0.659408 2 Br -0.521783 3 Cl -0.716867 4 Cl -0.591190 5 Cl -0.584012 6 Cl -0.581820 7 Al 1.818194 8 Al 1.836886 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Br -0.659408 2 Br -0.521783 3 Cl -0.716867 4 Cl -0.591190 5 Cl -0.584012 6 Cl -0.581820 7 Al 1.818194 8 Al 1.836886 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3107.4283 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2215 Y= -0.0519 Z= 0.2232 Tot= 0.3187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.3561 YY= -114.5090 ZZ= -103.1146 XY= -0.6705 XZ= -0.4534 YZ= 0.6002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0296 YY= -3.1824 ZZ= 8.2120 XY= -0.6705 XZ= -0.4534 YZ= 0.6002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 93.8836 YYY= -35.6337 ZZZ= 48.8367 XYY= 30.5741 XXY= -12.0017 XXZ= 21.1357 XZZ= 26.3941 YZZ= -10.3218 YYZ= 19.0104 XYZ= 0.2787 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2988.5667 YYYY= -1292.5002 ZZZZ= -625.0930 XXXY= -117.2339 XXXZ= -41.2210 YYYX= -137.7063 YYYZ= 16.7446 ZZZX= -31.9302 ZZZY= 17.7830 XXYY= -723.1679 XXZZ= -571.7726 YYZZ= -324.0968 XXYZ= 7.8695 YYXZ= -10.6558 ZZXY= -33.4967 N-N= 7.951538107721D+02 E-N=-7.174524714914D+03 KE= 2.329964072491D+03 Exact polarizability: 120.619 -2.084 109.436 0.759 -1.082 83.946 Approx polarizability: 149.453 -8.157 155.034 0.691 -1.486 121.392 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4128. 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 --- -24.1985 -20.9538 -17.4655 -0.0013 0.0009 0.0025 Low frequencies --- 7.6735 54.3100 79.8419 ****** 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 -- -10.3828 54.0342 79.8046 Red. masses -- 43.6572 41.8790 43.2700 Frc consts -- 0.0028 0.0720 0.1624 IR Inten -- 0.4220 0.1342 0.2617 Atom AN X Y Z X Y Z X Y Z 1 35 -0.02 0.28 0.00 0.11 -0.09 -0.09 -0.14 0.13 -0.09 2 35 -0.28 -0.21 -0.05 -0.05 0.01 0.37 0.39 0.09 -0.03 3 17 -0.01 0.37 -0.01 -0.10 0.13 -0.10 -0.10 0.00 0.10 4 17 0.36 0.00 0.11 0.02 0.00 -0.50 0.45 -0.27 0.06 5 17 -0.28 -0.36 0.04 -0.06 0.02 0.56 -0.49 -0.17 0.16 6 17 0.51 -0.18 -0.04 0.04 -0.01 -0.45 -0.30 0.05 -0.09 7 13 0.04 0.08 0.03 -0.01 0.03 -0.18 0.08 -0.18 0.03 8 13 0.07 -0.04 0.00 -0.01 0.01 0.00 -0.24 0.03 0.01 4 5 6 A A A Frequencies -- 91.7681 107.3711 111.6069 Red. masses -- 43.7053 35.9934 42.5252 Frc consts -- 0.2169 0.2445 0.3121 IR Inten -- 0.7290 0.0353 5.8574 Atom AN X Y Z X Y Z X Y Z 1 35 -0.15 0.36 0.13 -0.04 -0.04 0.05 -0.10 -0.14 0.37 2 35 0.05 -0.07 -0.16 0.21 -0.13 0.02 -0.02 0.09 -0.13 3 17 0.15 -0.44 0.09 -0.09 0.19 -0.06 0.00 0.15 0.30 4 17 -0.28 -0.07 0.02 -0.44 -0.21 -0.08 0.25 -0.08 -0.59 5 17 0.22 0.09 0.33 -0.26 0.17 -0.09 0.03 0.00 -0.33 6 17 0.10 -0.08 -0.50 0.50 0.20 0.08 0.05 -0.01 -0.24 7 13 -0.03 -0.12 0.15 -0.03 -0.32 0.00 -0.05 0.06 0.29 8 13 0.08 -0.07 0.01 -0.06 0.36 -0.02 -0.02 0.01 0.12 7 8 9 A A A Frequencies -- 122.8293 146.9664 155.8793 Red. masses -- 40.5424 35.2132 36.6890 Frc consts -- 0.3604 0.4481 0.5252 IR Inten -- 8.9464 5.5142 6.6895 Atom AN X Y Z X Y Z X Y Z 1 35 0.31 0.08 0.08 -0.22 -0.08 -0.09 -0.05 0.15 0.00 2 35 0.00 -0.18 0.01 0.02 -0.11 -0.06 0.16 -0.10 0.02 3 17 0.14 0.02 0.16 0.44 0.09 0.02 -0.16 0.64 -0.03 4 17 -0.34 0.23 0.00 -0.09 0.19 -0.25 -0.24 -0.08 -0.06 5 17 -0.36 -0.35 -0.22 -0.08 -0.09 0.31 0.38 -0.08 -0.04 6 17 -0.37 0.23 -0.26 -0.09 0.11 0.28 -0.30 -0.24 0.05 7 13 0.23 0.06 0.01 0.22 0.13 0.40 0.03 -0.14 0.01 8 13 0.08 0.09 0.13 0.13 0.03 -0.40 0.06 -0.32 0.02 10 11 12 A A A Frequencies -- 187.9042 236.0565 270.0589 Red. masses -- 35.8754 34.6547 39.0888 Frc consts -- 0.7463 1.1377 1.6797 IR Inten -- 1.0750 13.2614 7.3228 Atom AN X Y Z X Y Z X Y Z 1 35 -0.03 -0.03 -0.23 0.31 0.07 -0.09 0.01 0.01 0.30 2 35 0.07 -0.16 0.00 -0.08 0.10 0.00 0.15 -0.16 0.02 3 17 -0.12 -0.04 0.48 -0.14 0.00 0.11 -0.39 -0.15 -0.46 4 17 -0.02 0.33 -0.04 -0.06 -0.24 0.00 0.12 0.39 0.02 5 17 -0.02 0.33 -0.08 -0.07 0.13 -0.01 -0.09 0.12 0.00 6 17 0.14 -0.29 -0.05 -0.01 -0.15 0.00 -0.02 -0.14 0.01 7 13 0.30 0.18 0.04 -0.15 -0.09 0.64 0.15 0.20 0.04 8 13 -0.41 -0.07 0.20 -0.16 -0.07 -0.51 -0.11 -0.04 -0.42 13 14 15 A A A Frequencies -- 293.1878 397.5468 443.2374 Red. masses -- 34.5942 29.7815 30.6953 Frc consts -- 1.7520 2.7732 3.5530 IR Inten -- 47.0844 149.8244 304.8588 Atom AN X Y Z X Y Z X Y Z 1 35 0.08 0.03 0.16 -0.01 0.01 0.12 0.05 0.01 -0.03 2 35 -0.03 0.03 -0.01 -0.02 0.02 0.01 0.14 -0.15 0.00 3 17 0.60 0.13 -0.19 -0.04 0.02 0.49 0.13 0.03 0.10 4 17 -0.03 -0.08 0.00 -0.02 -0.05 0.05 0.10 0.28 -0.02 5 17 -0.24 0.31 0.01 0.03 -0.03 0.05 0.10 -0.12 0.02 6 17 -0.09 -0.38 0.05 0.01 0.04 0.05 0.05 0.16 0.00 7 13 -0.06 -0.06 -0.27 0.07 -0.05 -0.57 -0.85 0.03 -0.01 8 13 -0.38 -0.08 0.02 0.05 -0.02 -0.63 -0.23 -0.06 -0.06 16 17 18 A A A Frequencies -- 499.7780 580.8766 606.1556 Red. masses -- 29.7738 29.4653 29.1322 Frc consts -- 4.3817 5.8577 6.3066 IR Inten -- 78.4055 100.3510 219.9539 Atom AN X Y Z X Y Z X Y Z 1 35 0.01 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 35 -0.05 0.05 0.00 -0.08 0.09 0.00 -0.01 0.02 0.00 3 17 0.04 0.01 -0.11 0.00 0.01 0.01 0.00 0.01 0.00 4 17 -0.03 -0.06 0.00 0.11 0.44 -0.03 0.02 0.08 -0.01 5 17 0.27 -0.27 0.03 0.04 -0.04 0.00 -0.24 0.27 -0.03 6 17 0.13 0.36 0.00 -0.03 -0.08 0.00 0.10 0.34 0.00 7 13 0.31 -0.03 0.02 0.08 -0.86 0.05 0.02 -0.16 0.01 8 13 -0.75 -0.17 -0.03 0.00 0.15 -0.01 0.19 -0.82 0.05 ------------------- - 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 -- 3209.148526555.975677427.25336 X 0.99971 0.02349 0.00572 Y -0.02340 0.99963 -0.01407 Z -0.00605 0.01394 0.99988 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02699 0.01321 0.01166 Rotational constants (GHZ): 0.56237 0.27528 0.24299 1 imaginary frequencies ignored. Zero-point vibrational energy 26228.5 (Joules/Mol) 6.26876 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.74 114.82 132.03 154.48 160.58 (Kelvin) 176.72 211.45 224.28 270.35 339.63 388.55 421.83 571.98 637.72 719.07 835.75 872.12 Zero-point correction= 0.009990 (Hartree/Particle) Thermal correction to Energy= 0.021687 Thermal correction to Enthalpy= 0.022632 Thermal correction to Gibbs Free Energy= -0.031764 Sum of electronic and zero-point Energies= -2352.399992 Sum of electronic and thermal Energies= -2352.388294 Sum of electronic and thermal Enthalpies= -2352.387350 Sum of electronic and thermal Free Energies= -2352.441746 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.609 34.721 114.485 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.413 Vibrational 11.832 28.759 37.606 Vibration 1 0.596 1.976 4.664 Vibration 2 0.600 1.963 3.896 Vibration 3 0.602 1.955 3.622 Vibration 4 0.606 1.943 3.316 Vibration 5 0.607 1.940 3.241 Vibration 6 0.610 1.930 3.055 Vibration 7 0.617 1.906 2.711 Vibration 8 0.620 1.896 2.599 Vibration 9 0.633 1.856 2.248 Vibration 10 0.655 1.786 1.832 Vibration 11 0.674 1.728 1.596 Vibration 12 0.688 1.686 1.455 Vibration 13 0.764 1.475 0.972 Vibration 14 0.803 1.376 0.816 Vibration 15 0.855 1.251 0.659 Vibration 16 0.938 1.073 0.484 Vibration 17 0.965 1.019 0.439 Q Log10(Q) Ln(Q) Total Bot 0.407851D+15 14.610502 33.641924 Total V=0 0.160520D+20 19.205530 44.222366 Vib (Bot) 0.351609D+00 -0.453940 -1.045236 Vib (Bot) 1 0.382422D+01 0.582543 1.341356 Vib (Bot) 2 0.258068D+01 0.411734 0.948052 Vib (Bot) 3 0.223979D+01 0.350207 0.806382 Vib (Bot) 4 0.190857D+01 0.280707 0.646353 Vib (Bot) 5 0.183449D+01 0.263515 0.606765 Vib (Bot) 6 0.166265D+01 0.220801 0.508413 Vib (Bot) 7 0.138089D+01 0.140160 0.322730 Vib (Bot) 8 0.129856D+01 0.113462 0.261256 Vib (Bot) 9 0.106593D+01 0.027727 0.063845 Vib (Bot) 10 0.832134D+00 -0.079806 -0.183761 Vib (Bot) 11 0.715606D+00 -0.145326 -0.334626 Vib (Bot) 12 0.651117D+00 -0.186341 -0.429066 Vib (Bot) 13 0.449144D+00 -0.347614 -0.800411 Vib (Bot) 14 0.389013D+00 -0.410036 -0.944144 Vib (Bot) 15 0.328917D+00 -0.482914 -1.111950 Vib (Bot) 16 0.262101D+00 -0.581531 -1.339025 Vib (Bot) 17 0.244778D+00 -0.611227 -1.407403 Vib (V=0) 0.138385D+05 4.141088 9.535207 Vib (V=0) 1 0.435677D+01 0.639165 1.471731 Vib (V=0) 2 0.312867D+01 0.495360 1.140607 Vib (V=0) 3 0.279492D+01 0.446369 1.027804 Vib (V=0) 4 0.247297D+01 0.393220 0.905422 Vib (V=0) 5 0.240141D+01 0.380465 0.876054 Vib (V=0) 6 0.223620D+01 0.349512 0.804780 Vib (V=0) 7 0.196863D+01 0.294163 0.677336 Vib (V=0) 8 0.189149D+01 0.276805 0.637367 Vib (V=0) 9 0.167737D+01 0.224629 0.517227 Vib (V=0) 10 0.147080D+01 0.167553 0.385805 Vib (V=0) 11 0.137298D+01 0.137664 0.316983 Vib (V=0) 12 0.132095D+01 0.120885 0.278349 Vib (V=0) 13 0.117211D+01 0.068968 0.158805 Vib (V=0) 14 0.113351D+01 0.054424 0.125316 Vib (V=0) 15 0.109849D+01 0.040795 0.093934 Vib (V=0) 16 0.106453D+01 0.027159 0.062536 Vib (V=0) 17 0.105670D+01 0.023952 0.055152 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.447480D+07 6.650774 15.313973 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000379189 0.000456972 0.008816204 2 35 0.008879185 -0.008794633 0.000505785 3 17 -0.000031611 0.000063590 -0.000037700 4 17 0.000262115 -0.000782885 0.000310596 5 17 0.000646344 -0.000143060 0.000336648 6 17 0.000589050 0.000490607 0.000306483 7 13 -0.003528196 0.010432606 -0.005162658 8 13 -0.006437698 -0.001723196 -0.005075357 ------------------------------------------------------------------- Cartesian Forces: Max 0.010432606 RMS 0.004352443 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 --- -0.00054 0.00429 0.01050 0.01568 0.01600 Eigenvalues --- 0.01971 0.02334 0.02894 0.03582 0.05077 Eigenvalues --- 0.08629 0.11760 0.13556 0.18984 0.25692 Eigenvalues --- 0.29351 0.40017 0.41291 Eigenvalue 1 is -5.44D-04 should be greater than 0.000000 Eigenvector: X2 X4 Y1 X6 Y2 1 0.42215 -0.38524 -0.37405 -0.35891 0.34525 Y3 X5 Y5 X1 Y6 1 -0.32063 0.30761 0.23608 0.09465 0.08509 Angle between quadratic step and forces= 50.18 degrees. Linear search not attempted -- first point. TrRot= -0.003655 -0.000122 -0.001508 -0.000280 0.000065 -0.000280 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.73785 -0.00038 0.00000 -0.01319 -0.01642 -0.75427 Y1 0.41804 0.00046 0.00000 -0.00603 -0.00573 0.41231 Z1 3.01093 0.00882 0.00000 0.04577 0.04431 3.05524 X2 5.25620 0.00888 0.00000 0.10728 0.10241 5.35861 Y2 -2.14535 -0.00879 0.00000 -0.00135 -0.00448 -2.14982 Z2 -0.22973 0.00051 0.00000 0.00082 -0.00104 -0.23077 X3 -0.56960 -0.00003 0.00000 -0.01004 -0.01386 -0.58346 Y3 0.09772 0.00006 0.00000 -0.00418 -0.00398 0.09374 Z3 -3.40312 -0.00004 0.00000 0.01859 0.01712 -3.38599 X4 3.42282 0.00026 0.00000 0.04097 0.03996 3.46277 Y4 4.77544 -0.00078 0.00000 0.00952 0.00746 4.78290 Z4 -0.60636 0.00031 0.00000 -0.00513 -0.00686 -0.61321 X5 -6.33527 0.00065 0.00000 -0.02551 -0.02781 -6.36308 Y5 2.49267 -0.00014 0.00000 0.01182 0.01526 2.50793 Z5 -0.75283 0.00034 0.00000 -0.00310 -0.00420 -0.75703 X6 -4.84323 0.00059 0.00000 -0.02840 -0.03445 -4.87768 Y6 -4.21318 0.00049 0.00000 -0.01796 -0.01536 -4.22854 Z6 -0.38085 0.00031 0.00000 -0.00575 -0.00694 -0.38779 X7 2.39792 -0.00353 0.00000 0.02120 0.01806 2.41599 Y7 0.95403 0.01043 0.00000 0.02185 0.02037 0.97441 Z7 -0.33575 -0.00516 0.00000 -0.02101 -0.02268 -0.35842 X8 -3.67579 -0.00644 0.00000 -0.06397 -0.06790 -3.74368 Y8 -0.42627 -0.00172 0.00000 -0.01552 -0.01355 -0.43982 Z8 -0.42646 -0.00508 0.00000 -0.01845 -0.01972 -0.44618 Item Value Threshold Converged? Maximum Force 0.010433 0.000450 NO RMS Force 0.004352 0.000300 NO Maximum Displacement 0.102409 0.001800 NO RMS Displacement 0.031561 0.001200 NO Predicted change in Energy=-1.059780D-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 4 F requency\\0,1\Br,-0.390456,0.221215,1.593317\Br,2.781461,-1.135268,-0. 121567\Cl,-0.301419,0.051711,-1.800851\Cl,1.811277,2.527054,-0.32087\C l,-3.352481,1.319066,-0.398381\Cl,-2.562928,-2.22952,-0.201536\Al,1.26 8927,0.504853,-0.177669\Al,-1.945143,-0.225575,-0.225673\\Version=EM64 L-G09RevC.01\State=1-A\HF=-2352.4099817\RMSD=7.387e-09\RMSF=4.352e-03\ ZeroPoint=0.0099899\Thermal=0.0216873\Dipole=0.0871422,-0.020414,0.087 8086\DipoleDeriv=-0.984747,-0.1316646,0.0134813,-0.1444968,-0.2989873, -0.0241678,0.0182737,-0.0292259,-0.6944898,-0.6779828,0.2418502,0.0040 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420,0.00079493,0.00077244,-0.00625062,0.00219720,-0.00588462,0.0704130 8,0.00074914,0.00351937,-0.00110120,0.00274932,0.00108363,0.00151274,0 .01203660,0.01970849,0.00043889,-0.00103998,-0.01834899,-0.00243843,0. 00015642,0.00081015,-0.00298753,0.00452682,0.10250451,-0.00250423,-0.0 0447700,0.00249012,0.00157717,0.00407319,-0.00024224,-0.00274963,-0.00 513564,-0.00190715,0.02212284,-0.00387879,-0.00211808,0.00155104,0.000 29351,-0.00648883,0.00061371,-0.00494172,-0.00301474,-0.00116204,0.040 75522,0.15796457,0.00453238,0.00413186,0.00031594,0.00003514,0.0003863 8,0.00246965,-0.00451309,-0.00395529,0.00133466,-0.00282061,-0.0101782 2,0.00910885,-0.00549266,0.00253665,-0.00293082,-0.00080547,0.00038345 ,-0.00004190,-0.00700225,0.00313971,0.00188806,-0.00058558,-0.00092011 ,0.00005521,0.08384101,0.00212944,0.00108716,0.00029528,0.00035611,0.0 0006893,0.00001721,0.00305981,0.00102765,-0.00005328,0.00016144,0.0009 7244,-0.00006014,-0.07944723,0.09739408,-0.00607877,0.00170065,0.00013 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07,0.07187357,-0.08479050,0.00258162,-0.00463117,-0.01048970,-0.007285 44,-0.03563139,-0.14611340,0.00978250,0.00107545,-0.00176981,-0.000154 40,0.00082865,-0.00067494,-0.00016708,-0.02440914,0.24691181,0.0173856 1,0.00187753,-0.04155556,-0.00254635,0.00287456,-0.00545428,-0.0124906 1,-0.00478103,-0.04410441,0.00251309,0.00938300,-0.00986073,0.00025618 ,-0.00014165,-0.00465426,0.00025803,-0.00010473,-0.00467723,-0.0024962 8,-0.01009910,0.07556619,-0.02616867,-0.00576252,-0.02431199,0.0029291 3,-0.00133066,0.00030956,-0.03024787,-0.00339231,0.02606259,0.00218706 ,0.00332933,0.00009325,-0.07516386,0.07083676,-0.00834427,-0.02265475, -0.03874456,0.00016283,-0.01881524,-0.00556991,-0.00287967,0.16793420, -0.00522664,-0.00850949,-0.00748298,0.00102679,-0.00155724,-0.00008277 ,-0.00393391,-0.00956410,0.00371331,0.00088511,-0.00082484,-0.00017537 ,0.07300617,-0.09101259,0.00929090,-0.04088836,-0.14446950,0.00136611, -0.00550302,0.00449051,0.00099143,-0.01936613,0.25144725,-0.01663798,- 0.00588964,-0.04462792,0.00006580,-0.00021754,-0.00419631,0.01460392,0 .00125936,-0.04499805,0.00002387,-0.00011199,-0.00470562,-0.00807822,0 .00887293,-0.01054919,0.00046829,0.00192469,-0.00968925,0.00064660,0.0 0178282,0.03474027,0.00890771,-0.00762063,0.08402607\\0.00037919,-0.00 045697,-0.00881620,-0.00887918,0.00879463,-0.00050578,0.00003161,-0.00 006359,0.00003770,-0.00026211,0.00078289,-0.00031060,-0.00064634,0.000 14306,-0.00033665,-0.00058905,-0.00049061,-0.00030648,0.00352820,-0.01 043261,0.00516266,0.00643770,0.00172320,0.00507536\\\@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 4 minutes 54.3 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 17:26:08 2013.