Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72954/Gau-7791.inp -scrdir=/home/scan-user-1/run/72954/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 7792. 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.3911277.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 2 Frequency ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al 0. 1.61306 0.42046 Al 0. -1.61306 0.42046 Br 0. -2.82658 -1.44954 Br 0. 2.82658 -1.44954 Cl 0. -2.48016 2.32923 Cl 0. 2.48016 2.32923 Cl 1.63372 0. 0.33359 Cl -1.63372 0. 0.33359 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 1.613059 0.420455 2 13 0 0.000000 -1.613059 0.420455 3 35 0 0.000000 -2.826576 -1.449537 4 35 0 0.000000 2.826576 -1.449537 5 17 0 0.000000 -2.480162 2.329229 6 17 0 0.000000 2.480162 2.329229 7 17 0 1.633724 0.000000 0.333587 8 17 0 -1.633724 0.000000 0.333587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.226118 0.000000 3 Br 4.817388 2.229236 0.000000 4 Br 2.229236 4.817388 5.653152 0.000000 5 Cl 4.516401 2.096494 3.794611 6.514640 0.000000 6 Cl 2.096494 4.516401 6.514640 3.794611 4.960324 7 Cl 2.297512 2.297512 3.719962 3.719962 3.578106 8 Cl 2.297512 2.297512 3.719962 3.719962 3.578106 6 7 8 6 Cl 0.000000 7 Cl 3.578106 0.000000 8 Cl 3.578106 3.267448 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 1.613059 0.420455 2 13 0 0.000000 -1.613059 0.420455 3 35 0 0.000000 -2.826576 -1.449537 4 35 0 0.000000 2.826576 -1.449537 5 17 0 0.000000 -2.480162 2.329229 6 17 0 0.000000 2.480162 2.329229 7 17 0 1.633724 0.000000 0.333587 8 17 0 -1.633724 0.000000 0.333587 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5529670 0.2503959 0.1974966 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+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 **** 8 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 **** 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. 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 831.3009053799 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4244. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 45 17 25 37 NBsUse= 124 1.00D-06 NBFU= 45 17 25 37 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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (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) (A2) (B2) (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) (A2) (B2) (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. 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=37524554. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41504922 A.U. after 12 cycles Convg = 0.5881D-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 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4244. 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=37080060. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 1.02D+02 4.29D+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= 1.02D+01 8.31D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 2.54D-01 1.21D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.30D-02 2.19D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 7.50D-05 1.69D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.10D-07 9.68D-05. 11 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 3.76D-10 5.14D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 9.40D-13 1.63D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 1.84D-15 7.99D-09. Inverted reduced A of dimension 106 with in-core refinement. Isotropic polarizability for W= 0.000000 103.69 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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (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) (A2) (B1) (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) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58911-101.58908-101.53438-101.53438 -56.15955 Alpha occ. eigenvalues -- -56.15954 -9.52486 -9.52480 -9.46812 -9.46810 Alpha occ. eigenvalues -- -7.28277 -7.28275 -7.28202 -7.28201 -7.27852 Alpha occ. eigenvalues -- -7.27849 -7.22772 -7.22772 -7.22308 -7.22307 Alpha occ. eigenvalues -- -7.22288 -7.22288 -4.24829 -4.24827 -2.80215 Alpha occ. eigenvalues -- -2.80215 -2.80153 -2.80149 -2.79978 -2.79977 Alpha occ. eigenvalues -- -0.90821 -0.88550 -0.83441 -0.83283 -0.78614 Alpha occ. eigenvalues -- -0.78523 -0.50868 -0.50710 -0.46175 -0.43419 Alpha occ. eigenvalues -- -0.42481 -0.41167 -0.40994 -0.39929 -0.38887 Alpha occ. eigenvalues -- -0.37389 -0.35234 -0.35140 -0.34794 -0.34767 Alpha occ. eigenvalues -- -0.32650 -0.32646 -0.32337 -0.32183 Alpha virt. eigenvalues -- -0.05789 -0.04161 -0.02835 0.01546 0.02097 Alpha virt. eigenvalues -- 0.03090 0.03425 0.05722 0.08505 0.11549 Alpha virt. eigenvalues -- 0.13514 0.14708 0.15300 0.17115 0.18449 Alpha virt. eigenvalues -- 0.19841 0.27996 0.32831 0.33116 0.33800 Alpha virt. eigenvalues -- 0.33978 0.34609 0.36779 0.37596 0.38149 Alpha virt. eigenvalues -- 0.40511 0.43572 0.43635 0.47640 0.47868 Alpha virt. eigenvalues -- 0.50944 0.51247 0.52225 0.54017 0.54314 Alpha virt. eigenvalues -- 0.54669 0.55528 0.55629 0.58583 0.62249 Alpha virt. eigenvalues -- 0.62274 0.63430 0.64458 0.65366 0.65516 Alpha virt. eigenvalues -- 0.67980 0.68992 0.76107 0.80162 0.80812 Alpha virt. eigenvalues -- 0.81776 0.84596 0.84805 0.85867 0.85940 Alpha virt. eigenvalues -- 0.86120 0.86309 0.89932 0.95419 0.95548 Alpha virt. eigenvalues -- 0.97512 0.98125 1.05550 1.07017 1.09472 Alpha virt. eigenvalues -- 1.14653 1.25623 1.26219 19.19252 19.56244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291260 -0.043104 -0.002072 0.464512 -0.004486 0.419931 2 Al -0.043104 11.291260 0.464512 -0.002072 0.419931 -0.004486 3 Br -0.002072 0.464512 6.717314 0.000006 -0.017247 -0.000004 4 Br 0.464512 -0.002072 0.000006 6.717314 -0.000004 -0.017247 5 Cl -0.004486 0.419931 -0.017247 -0.000004 16.831048 0.000012 6 Cl 0.419931 -0.004486 -0.000004 -0.017247 0.000012 16.831048 7 Cl 0.199782 0.199782 -0.019236 -0.019236 -0.019401 -0.019401 8 Cl 0.199782 0.199782 -0.019236 -0.019236 -0.019401 -0.019401 7 8 1 Al 0.199782 0.199782 2 Al 0.199782 0.199782 3 Br -0.019236 -0.019236 4 Br -0.019236 -0.019236 5 Cl -0.019401 -0.019401 6 Cl -0.019401 -0.019401 7 Cl 16.886320 -0.048707 8 Cl -0.048707 16.886320 Mulliken atomic charges: 1 1 Al 0.474394 2 Al 0.474394 3 Br -0.124037 4 Br -0.124037 5 Cl -0.190453 6 Cl -0.190453 7 Cl -0.159904 8 Cl -0.159904 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.474394 2 Al 0.474394 3 Br -0.124037 4 Br -0.124037 5 Cl -0.190453 6 Cl -0.190453 7 Cl -0.159904 8 Cl -0.159904 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Al 1.819822 2 Al 1.819822 3 Br -0.515070 4 Br -0.515070 5 Cl -0.583718 6 Cl -0.583718 7 Cl -0.721034 8 Cl -0.721034 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.819822 2 Al 1.819822 3 Br -0.515070 4 Br -0.515070 5 Cl -0.583718 6 Cl -0.583718 7 Cl -0.721034 8 Cl -0.721034 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2753.2497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4008 Tot= 0.4008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.8806 YY= -115.6677 ZZ= -114.4997 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1355 YY= -4.6517 ZZ= -3.4837 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -112.8978 XYY= 0.0000 XXY= 0.0000 XXZ= -31.9466 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.8958 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -524.4809 YYYY= -3032.5763 ZZZZ= -1396.8454 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -564.4282 XXZZ= -325.6467 YYZZ= -751.7349 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.313009053799D+02 E-N=-7.246271838768D+03 KE= 2.329997938518D+03 Symmetry A1 KE= 1.052393147628D+03 Symmetry A2 KE= 1.119231901882D+02 Symmetry B1 KE= 4.820870151266D+02 Symmetry B2 KE= 6.835945855749D+02 Exact polarizability: 78.251 0.000 116.610 0.000 0.000 116.208 Approx polarizability: 111.337 0.000 142.085 0.000 0.000 167.469 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4244. 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 --- -25.7868 -21.0524 -19.3198 -14.4191 -0.0011 0.0035 Low frequencies --- 0.0043 47.1161 77.7813 ****** 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 A1 A2 A1 Frequencies -- -21.0524 46.7796 77.7813 Red. masses -- 51.9736 42.5121 41.9639 Frc consts -- 0.0136 0.0548 0.1496 IR Inten -- 0.4498 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.02 0.10 0.17 0.00 0.00 0.00 -0.13 0.04 2 13 0.00 -0.02 0.10 -0.17 0.00 0.00 0.00 0.13 0.04 3 35 0.00 0.41 -0.18 0.30 0.00 0.00 0.00 0.28 -0.05 4 35 0.00 -0.41 -0.18 -0.30 0.00 0.00 0.00 -0.28 -0.05 5 17 0.00 -0.37 -0.07 -0.60 0.00 0.00 0.00 0.57 0.23 6 17 0.00 0.37 -0.07 0.60 0.00 0.00 0.00 -0.57 0.23 7 17 0.00 0.00 0.39 0.00 -0.14 0.00 0.08 0.00 -0.14 8 17 0.00 0.00 0.39 0.00 0.14 0.00 -0.08 0.00 -0.14 4 5 6 B2 B1 B2 Frequencies -- 97.4723 97.9680 119.2602 Red. masses -- 40.6426 38.2297 38.8805 Frc consts -- 0.2275 0.2162 0.3258 IR Inten -- 0.5566 3.9483 14.0476 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.17 -0.37 -0.28 0.00 0.00 0.00 -0.27 0.01 2 13 0.00 -0.17 0.37 -0.28 0.00 0.00 0.00 -0.27 -0.01 3 35 0.00 0.29 0.10 0.23 0.00 0.00 0.00 0.03 -0.24 4 35 0.00 0.29 -0.10 0.23 0.00 0.00 0.00 0.03 0.24 5 17 0.00 -0.34 0.30 0.08 0.00 0.00 0.00 0.43 0.32 6 17 0.00 -0.34 -0.30 0.08 0.00 0.00 0.00 0.43 -0.32 7 17 0.00 -0.19 0.00 -0.38 0.00 -0.47 0.00 -0.28 0.00 8 17 0.00 -0.19 0.00 -0.38 0.00 0.47 0.00 -0.28 0.00 7 8 9 B1 A2 A1 Frequencies -- 127.7353 152.2977 161.5271 Red. masses -- 34.2095 31.0193 40.7429 Frc consts -- 0.3289 0.4239 0.6263 IR Inten -- 5.3049 0.0000 5.6930 Atom AN X Y Z X Y Z X Y Z 1 13 -0.22 0.00 0.00 0.53 0.00 0.00 0.00 -0.07 0.16 2 13 -0.22 0.00 0.00 -0.53 0.00 0.00 0.00 0.07 0.16 3 35 0.02 0.00 0.00 0.08 0.00 0.00 0.00 0.18 0.20 4 35 0.02 0.00 0.00 -0.08 0.00 0.00 0.00 -0.18 0.20 5 17 0.41 0.00 0.00 0.29 0.00 0.00 0.00 -0.31 -0.02 6 17 0.41 0.00 0.00 -0.29 0.00 0.00 0.00 0.31 -0.02 7 17 -0.29 0.00 0.44 0.00 -0.35 0.00 0.00 0.00 -0.55 8 17 -0.29 0.00 -0.44 0.00 0.35 0.00 0.00 0.00 -0.55 10 11 12 A1 A2 B2 Frequencies -- 193.7854 262.3600 284.3175 Red. masses -- 35.1011 31.3173 38.0671 Frc consts -- 0.7766 1.2701 1.8130 IR Inten -- 1.4129 0.0000 38.3345 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.39 0.18 -0.48 0.00 0.00 0.00 0.14 0.15 2 13 0.00 -0.39 0.18 0.48 0.00 0.00 0.00 0.14 -0.15 3 35 0.00 -0.05 -0.18 0.02 0.00 0.00 0.00 0.11 0.17 4 35 0.00 0.05 -0.18 -0.02 0.00 0.00 0.00 0.11 -0.17 5 17 0.00 -0.09 0.41 0.04 0.00 0.00 0.00 0.17 -0.32 6 17 0.00 0.09 0.41 -0.04 0.00 0.00 0.00 0.17 0.32 7 17 -0.29 0.00 -0.14 0.00 -0.52 0.00 0.00 -0.53 0.00 8 17 0.29 0.00 -0.14 0.00 0.52 0.00 0.00 -0.53 0.00 13 14 15 A1 B1 B2 Frequencies -- 312.6984 411.5555 436.9125 Red. masses -- 36.4238 29.4003 30.6086 Frc consts -- 2.0984 2.9340 3.4426 IR Inten -- 0.9080 149.9983 416.9660 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.11 0.59 0.00 0.00 0.00 0.62 -0.12 2 13 0.00 0.00 0.11 0.59 0.00 0.00 0.00 0.62 0.12 3 35 0.00 -0.08 -0.11 -0.01 0.00 0.00 0.00 -0.08 -0.12 4 35 0.00 0.08 -0.11 -0.01 0.00 0.00 0.00 -0.08 0.12 5 17 0.00 -0.14 0.23 -0.04 0.00 0.00 0.00 -0.11 0.20 6 17 0.00 0.14 0.23 -0.04 0.00 0.00 0.00 -0.11 -0.20 7 17 0.63 0.00 -0.06 -0.39 0.00 0.01 0.00 -0.18 0.00 8 17 -0.63 0.00 -0.06 -0.39 0.00 -0.01 0.00 -0.18 0.00 16 17 18 A1 B2 A1 Frequencies -- 479.0794 580.6714 591.5380 Red. masses -- 29.8415 29.5006 29.3790 Frc consts -- 4.0354 5.8606 6.0569 IR Inten -- 5.4346 3.0925 310.2036 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.64 -0.13 0.00 0.03 0.62 0.00 0.05 0.62 2 13 0.00 -0.64 -0.13 0.00 0.03 -0.62 0.00 -0.05 0.62 3 35 0.00 0.08 0.11 0.00 0.05 0.08 0.00 -0.04 -0.07 4 35 0.00 -0.08 0.11 0.00 0.05 -0.08 0.00 0.04 -0.07 5 17 0.00 0.10 -0.16 0.00 -0.13 0.30 0.00 0.13 -0.30 6 17 0.00 -0.10 -0.16 0.00 -0.13 -0.30 0.00 -0.13 -0.30 7 17 0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 8 17 -0.16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 ------------------- - 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 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3263.741027207.549679138.08705 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) 0.02654 0.01202 0.00948 Rotational constants (GHZ): 0.55297 0.25040 0.19750 1 imaginary frequencies ignored. Zero-point vibrational energy 26519.7 (Joules/Mol) 6.33835 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.31 111.91 140.24 140.95 171.59 (Kelvin) 183.78 219.12 232.40 278.81 377.48 409.07 449.90 592.14 628.62 689.29 835.46 851.09 Zero-point correction= 0.010101 (Hartree/Particle) Thermal correction to Energy= 0.021709 Thermal correction to Enthalpy= 0.022653 Thermal correction to Gibbs Free Energy= -0.031080 Sum of electronic and zero-point Energies= -2352.404948 Sum of electronic and thermal Energies= -2352.393340 Sum of electronic and thermal Enthalpies= -2352.392396 Sum of electronic and thermal Free Energies= -2352.446130 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.622 34.651 113.092 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.352 Vibrational 11.845 28.690 37.273 Vibration 1 0.595 1.979 4.949 Vibration 2 0.599 1.964 3.946 Vibration 3 0.603 1.951 3.504 Vibration 4 0.603 1.951 3.494 Vibration 5 0.609 1.933 3.112 Vibration 6 0.611 1.925 2.980 Vibration 7 0.619 1.900 2.643 Vibration 8 0.622 1.890 2.532 Vibration 9 0.635 1.849 2.191 Vibration 10 0.670 1.742 1.646 Vibration 11 0.683 1.703 1.508 Vibration 12 0.701 1.649 1.348 Vibration 13 0.776 1.445 0.921 Vibration 14 0.797 1.390 0.836 Vibration 15 0.836 1.296 0.713 Vibration 16 0.937 1.073 0.484 Vibration 17 0.949 1.050 0.464 Q Log10(Q) Ln(Q) Total Bot 0.197687D+15 14.295978 32.917706 Total V=0 0.875013D+19 18.942015 43.615600 Vib (Bot) 0.290613D+00 -0.536685 -1.235764 Vib (Bot) 1 0.442043D+01 0.645464 1.486236 Vib (Bot) 2 0.264862D+01 0.423020 0.974040 Vib (Bot) 3 0.210651D+01 0.323564 0.745035 Vib (Bot) 4 0.209566D+01 0.321321 0.739868 Vib (Bot) 5 0.171384D+01 0.233969 0.538734 Vib (Bot) 6 0.159690D+01 0.203277 0.468063 Vib (Bot) 7 0.133051D+01 0.124018 0.285562 Vib (Bot) 8 0.125100D+01 0.097257 0.223943 Vib (Bot) 9 0.103136D+01 0.013410 0.030878 Vib (Bot) 10 0.739463D+00 -0.131084 -0.301831 Vib (Bot) 11 0.674673D+00 -0.170907 -0.393528 Vib (Bot) 12 0.603763D+00 -0.219133 -0.504573 Vib (Bot) 13 0.429386D+00 -0.367152 -0.845399 Vib (Bot) 14 0.396636D+00 -0.401608 -0.924737 Vib (Bot) 15 0.349376D+00 -0.456708 -1.051608 Vib (Bot) 16 0.262248D+00 -0.581289 -1.338466 Vib (Bot) 17 0.254621D+00 -0.594106 -1.367980 Vib (V=0) 0.128633D+05 4.109351 9.462131 Vib (V=0) 1 0.494861D+01 0.694484 1.599107 Vib (V=0) 2 0.319541D+01 0.504526 1.161714 Vib (V=0) 3 0.266504D+01 0.425704 0.980219 Vib (V=0) 4 0.265448D+01 0.423980 0.976249 Vib (V=0) 5 0.228528D+01 0.358940 0.826490 Vib (V=0) 6 0.217334D+01 0.337129 0.776267 Vib (V=0) 7 0.192136D+01 0.283608 0.653032 Vib (V=0) 8 0.184722D+01 0.266518 0.613681 Vib (V=0) 9 0.164617D+01 0.216474 0.498450 Vib (V=0) 10 0.139264D+01 0.143839 0.331201 Vib (V=0) 11 0.133975D+01 0.127024 0.292484 Vib (V=0) 12 0.128392D+01 0.108538 0.249918 Vib (V=0) 13 0.115907D+01 0.064109 0.147617 Vib (V=0) 14 0.113822D+01 0.056225 0.129462 Vib (V=0) 15 0.110997D+01 0.045311 0.104333 Vib (V=0) 16 0.106460D+01 0.027187 0.062600 Vib (V=0) 17 0.106110D+01 0.025756 0.059305 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.262419D+07 6.418996 14.780284 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.006198230 0.011041035 2 13 0.000000000 0.006198230 0.011041035 3 35 0.000000000 -0.007313725 -0.010573601 4 35 0.000000000 0.007313725 -0.010573601 5 17 0.000000000 -0.000512426 -0.000503731 6 17 0.000000000 0.000512426 -0.000503731 7 17 -0.000291753 0.000000000 0.000036297 8 17 0.000291753 0.000000000 0.000036297 ------------------------------------------------------------------- Cartesian Forces: Max 0.011041035 RMS 0.005213899 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 --- -0.00090 0.00322 0.01060 0.01374 0.01516 Eigenvalues --- 0.02115 0.02121 0.02753 0.03944 0.05410 Eigenvalues --- 0.08355 0.12004 0.13980 0.19132 0.25381 Eigenvalues --- 0.28977 0.40334 0.41592 Eigenvalue 1 is -9.03D-04 should be greater than 0.000000 Eigenvector: Y4 Y3 Y6 Y5 Z7 1 -0.42241 0.42241 0.36737 -0.36737 0.30467 Z8 Z4 Z3 Z5 Z6 1 0.30467 -0.26767 -0.26767 -0.14724 -0.14724 Quadratic step=3.012D-01 exceeds max=3.000D-01 adjusted using Lamda=-4.620D-06. Angle between NR and scaled steps= 0.12 degrees. Angle between quadratic step and forces= 73.18 degrees. ClnCor: largest displacement from symmetrization is 1.82D-09 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.69D-26 for atom 7. TrRot= 0.000000 0.000000 0.008069 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 3.04824 -0.00620 0.00000 0.01868 0.01868 3.06692 Z1 0.79454 0.01104 0.00000 0.02342 0.03149 0.82603 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -3.04824 0.00620 0.00000 -0.01868 -0.01868 -3.06692 Z2 0.79454 0.01104 0.00000 0.02342 0.03149 0.82603 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -5.34145 -0.00731 0.00000 0.02490 0.02490 -5.31655 Z3 -2.73923 -0.01057 0.00000 -0.09828 -0.09021 -2.82944 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 5.34145 0.00731 0.00000 -0.02490 -0.02490 5.31655 Z4 -2.73923 -0.01057 0.00000 -0.09828 -0.09021 -2.82944 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -4.68683 -0.00051 0.00000 -0.15549 -0.15549 -4.84231 Z5 4.40160 -0.00050 0.00000 -0.04422 -0.03615 4.36545 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 4.68683 0.00051 0.00000 0.15549 0.15549 4.84231 Z6 4.40160 -0.00050 0.00000 -0.04422 -0.03615 4.36545 X7 3.08729 -0.00029 0.00000 -0.01270 -0.01270 3.07459 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.63039 0.00004 0.00000 0.08681 0.09488 0.72527 X8 -3.08729 0.00029 0.00000 0.01270 0.01270 -3.07459 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.63039 0.00004 0.00000 0.08681 0.09488 0.72527 Item Value Threshold Converged? Maximum Force 0.011041 0.000450 NO RMS Force 0.005214 0.000300 NO Maximum Displacement 0.155486 0.001800 NO RMS Displacement 0.061064 0.001200 NO Predicted change in Energy=-1.167549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-36-1\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\25-Feb-2013 \0\\# freq b3lyp/gen geom=connectivity gfinput pseudo=read\\Isomer 2 F requency\\0,1\Al,0.,1.613059,0.420455\Al,0.,-1.613059,0.420455\Br,0.,- 2.826576,-1.449537\Br,0.,2.826576,-1.449537\Cl,0.,-2.480162,2.329229\C l,0.,2.480162,2.329229\Cl,1.633724,0.,0.333587\Cl,-1.633724,0.,0.33358 7\\Version=EM64L-G09RevC.01\State=1-A1\HF=-2352.4150492\RMSD=5.881e-09 \RMSF=5.214e-03\ZeroPoint=0.0101008\Thermal=0.0217088\Dipole=0.,0.,-0. 1576727\DipoleDeriv=1.307735,0.,0.,0.,2.2571541,-0.0374917,0.,-0.02861 59,1.8945775,1.307735,0.,0.,0.,2.2571541,0.0374917,0.,0.0286159,1.8945 774,-0.2816738,0.,0.,0.,-0.5648021,-0.2308471,0.,-0.3250883,-0.6987355 ,-0.2816738,0.,0.,0.,-0.5648021,0.2308471,0.,0.3250883,-0.6987356,-0.3 155184,0.,0.,0.,-0.553033,0.2044579,0.,0.2952272,-0.8826027,-0.3155184 ,0.,0.,0.,-0.553033,-0.204458,0.,-0.2952272,-0.8826027,-0.7105428,0.,0 .0087097,0.,-1.139319,0.,0.0170535,0.,-0.3132392,-0.7105428,0.,-0.0087 097,0.,-1.139319,0.,-0.0170535,0.,-0.3132392\Polar=78.2507372,0.,116.6 095685,0.,0.,116.207574\PG=C02V [SGV(Al2Br2Cl2),SGV'(Cl2)]\NImag=1\\0. 07666054,0.,0.15911481,0.,-0.00957096,0.25832099,0.03648509,0.,0.,0.07 666054,0.,-0.02356389,-0.00051993,0.,0.15911481,0.,0.00051993,0.006079 47,0.,0.00957096,0.25832099,-0.00421432,0.,0.,-0.00544879,0.,0.,0.0042 3961,0.,0.00290807,0.00002746,0.,-0.04785494,-0.06603031,0.,0.05432789 ,0.,0.00224983,-0.00105381,0.,-0.06455097,-0.10929878,0.,0.07294037,0. 11710338,-0.00544879,0.,0.,-0.00421432,0.,0.,0.00045603,0.,0.,0.004239 61,0.,-0.04785494,0.06603031,0.,0.00290807,-0.00002746,0.,-0.00056598, -0.00047143,0.,0.05432789,0.,0.06455097,-0.10929878,0.,-0.00224983,-0. 00105381,0.,0.00047143,0.00074925,0.,-0.07294037,0.11710338,-0.0046037 2,0.,0.,-0.00914162,0.,0.,0.00253438,0.,0.,0.00063427,0.,0.,0.00828005 ,0.,0.00300781,-0.00004839,0.,-0.03449340,0.05464166,0.,0.00204312,-0. 00260128,0.,-0.00058784,0.00047373,0.,0.03945350,0.,-0.00294236,-0.001 94049,0.,0.05322428,-0.13317100,0.,0.00108624,-0.00708103,0.,0.0005807 2,-0.00008690,0.,-0.06151612,0.14307913,-0.00914162,0.,0.,-0.00460372, 0.,0.,0.00063427,0.,0.,0.00253438,0.,0.,0.00055392,0.,0.,0.00828005,0. ,-0.03449340,-0.05464166,0.,0.00300781,0.00004839,0.,-0.00058784,-0.00 047373,0.,0.00204312,0.00260128,0.,-0.00063138,0.00049419,0.,0.0394535 0,0.,-0.05322428,-0.13317100,0.,0.00294236,-0.00194049,0.,-0.00058072, -0.00008690,0.,-0.00108624,-0.00708103,0.,-0.00049419,0.00129318,0.,0. 06151612,0.14307913,-0.04486859,0.02433998,0.00175300,-0.04486859,-0.0 2433998,0.00175300,0.00089941,-0.00219861,-0.00057077,0.00089941,0.002 19861,-0.00057077,0.00087136,-0.00258906,0.00109540,0.00087136,0.00258 906,0.00109540,0.10611783,0.01429333,-0.02955923,-0.00063841,-0.014293 33,-0.02955923,0.00063842,-0.00529934,-0.00513516,-0.00354640,0.005299 34,-0.00513516,0.00354640,-0.00538256,-0.00439590,0.00453652,0.0053825 6,-0.00439590,-0.00453652,0.,0.07058536,0.00162819,-0.00079157,-0.0094 6819,0.00162819,0.00079157,-0.00946819,-0.00259531,-0.00395723,-0.0001 6606,-0.00259531,0.00395723,-0.00016606,0.00327143,0.00477230,-0.00104 643,0.00327143,-0.00477230,-0.00104643,-0.00458194,0.,0.01764094,-0.04 486859,-0.02433998,-0.00175300,-0.04486859,0.02433998,-0.00175300,0.00 089941,0.00219861,0.00057077,0.00089941,-0.00219861,0.00057077,0.00087 136,0.00258906,-0.00109540,0.00087136,-0.00258906,-0.00109540,-0.01992 219,0.,-0.00002668,0.10611783,-0.01429333,-0.02955923,-0.00063842,0.01 429333,-0.02955923,0.00063841,0.00529934,-0.00513516,-0.00354640,-0.00 529934,-0.00513516,0.00354640,0.00538256,-0.00439590,0.00453652,-0.005 38256,-0.00439590,-0.00453652,0.,0.00759521,0.,0.,0.07058536,-0.001628 19,-0.00079157,-0.00946819,-0.00162819,0.00079157,-0.00946819,0.002595 31,-0.00395723,-0.00016606,0.00259531,0.00395723,-0.00016606,-0.003271 43,0.00477230,-0.00104643,-0.00327143,-0.00477230,-0.00104643,0.000026 68,0.,0.00372042,0.00458194,0.,0.01764094\\0.,0.00619823,-0.01104104,0 .,-0.00619823,-0.01104104,0.,0.00731372,0.01057360,0.,-0.00731372,0.01 057360,0.,0.00051243,0.00050373,0.,-0.00051243,0.00050373,0.00029175,0 .,-0.00003630,-0.00029175,0.,-0.00003630\\\@ MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 2 minutes 37.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 17:23:16 2013.