Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80356/Gau-6070.inp" -scrdir="/home/scan-user-1/run/80356/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 6071. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 15-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5425412.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=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------ AlCl2Br Isomer 3 Frequency no2 ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.73335 0. 0. Al 1.73335 0. 0. Br 0. 0. 1.78662 Br 0. 0. -1.78662 Cl 2.75217 1.8288 0. Cl -2.75217 1.8288 0. Cl -2.75217 -1.8288 0. Cl 2.75217 -1.8288 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 13 0 -1.733347 0.000000 0.000000 2 13 0 1.733347 0.000000 0.000000 3 35 0 0.000000 0.000000 1.786623 4 35 0 0.000000 0.000000 -1.786623 5 17 0 2.752175 1.828800 0.000000 6 17 0 -2.752175 1.828800 0.000000 7 17 0 -2.752175 -1.828800 0.000000 8 17 0 2.752175 -1.828800 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466694 0.000000 3 Br 2.489280 2.489280 0.000000 4 Br 2.489280 2.489280 3.573246 0.000000 5 Cl 4.844008 2.093447 3.756461 3.756461 0.000000 6 Cl 2.093447 4.844008 3.756461 3.756461 5.504350 7 Cl 2.093447 4.844008 3.756461 3.756461 6.608775 8 Cl 4.844008 2.093447 3.756461 3.756461 3.657601 6 7 8 6 Cl 0.000000 7 Cl 3.657601 0.000000 8 Cl 6.608775 5.504350 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733347 0.000000 0.000000 2 13 0 1.733347 0.000000 0.000000 3 35 0 0.000000 0.000000 1.786623 4 35 0 0.000000 0.000000 -1.786623 5 17 0 2.752175 1.828800 0.000000 6 17 0 -2.752175 1.828800 0.000000 7 17 0 -2.752175 -1.828800 0.000000 8 17 0 2.752175 -1.828800 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201337 0.2991421 0.2929001 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 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0439625613 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= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.79D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B3U) (B2G) (AG) (B1U) (B2U) (B1G) (B3G) (AU) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (AG) (B2G) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B3U) (AU) (B1U) (B1G) (B2G) (B2U) (B3G) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (B1G) (B2U) (AG) (B3U) (AG) (B3G) (AU) (B3U) (B3G) (B1U) (AG) (AU) (B2U) (B2G) (B1G) (AG) (B1U) (B2G) (B3U) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (B1G) (AG) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40630798 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=33919028. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.15D-14 8.33D-09 XBig12= 9.51D+01 3.63D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.15D-14 8.33D-09 XBig12= 1.07D+01 8.50D-01. 12 vectors produced by pass 2 Test12= 3.15D-14 8.33D-09 XBig12= 2.40D-01 1.39D-01. 12 vectors produced by pass 3 Test12= 3.15D-14 8.33D-09 XBig12= 1.98D-02 2.95D-02. 12 vectors produced by pass 4 Test12= 3.15D-14 8.33D-09 XBig12= 1.92D-04 4.16D-03. 12 vectors produced by pass 5 Test12= 3.15D-14 8.33D-09 XBig12= 7.09D-07 1.85D-04. 12 vectors produced by pass 6 Test12= 3.15D-14 8.33D-09 XBig12= 2.05D-09 7.63D-06. 6 vectors produced by pass 7 Test12= 3.15D-14 8.33D-09 XBig12= 6.84D-12 5.85D-07. 3 vectors produced by pass 8 Test12= 3.15D-14 8.33D-09 XBig12= 1.98D-14 4.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 93 with 12 vectors. Isotropic polarizability for W= 0.000000 107.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53735-101.53735-101.53734-101.53733 -56.15905 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22606 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22603 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22585 -7.22585 -4.24814 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83134 -0.83026 Alpha occ. eigenvalues -- -0.82361 -0.49395 -0.48452 -0.43059 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40316 -0.38053 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35662 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06865 -0.06245 -0.03017 0.01474 0.01665 Alpha virt. eigenvalues -- 0.02759 0.02921 0.04716 0.08945 0.11971 Alpha virt. eigenvalues -- 0.13535 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32015 0.32839 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34030 0.34116 0.34780 0.41250 0.43199 Alpha virt. eigenvalues -- 0.43428 0.43574 0.45080 0.45510 0.46126 Alpha virt. eigenvalues -- 0.48468 0.50127 0.50688 0.53933 0.55141 Alpha virt. eigenvalues -- 0.55991 0.57300 0.59707 0.60594 0.61070 Alpha virt. eigenvalues -- 0.61897 0.62565 0.62891 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68137 0.68426 0.79571 0.84946 0.85003 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85405 0.85561 Alpha virt. eigenvalues -- 0.86536 0.89333 0.90278 0.91714 0.92674 Alpha virt. eigenvalues -- 0.94964 0.95381 0.98986 1.01984 1.20468 Alpha virt. eigenvalues -- 1.21261 1.27167 1.27697 19.05626 19.81319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303533 -0.036940 0.213354 0.213354 -0.004221 0.412332 2 Al -0.036940 11.303533 0.213354 0.213354 0.412332 -0.004221 3 Br 0.213354 0.213354 6.815763 -0.047317 -0.017821 -0.017821 4 Br 0.213354 0.213354 -0.047317 6.815763 -0.017821 -0.017821 5 Cl -0.004221 0.412332 -0.017821 -0.017821 16.828091 0.000048 6 Cl 0.412332 -0.004221 -0.017821 -0.017821 0.000048 16.828091 7 Cl 0.412332 -0.004221 -0.017821 -0.017821 -0.000001 -0.017302 8 Cl -0.004221 0.412332 -0.017821 -0.017821 -0.017302 -0.000001 7 8 1 Al 0.412332 -0.004221 2 Al -0.004221 0.412332 3 Br -0.017821 -0.017821 4 Br -0.017821 -0.017821 5 Cl -0.000001 -0.017302 6 Cl -0.017302 -0.000001 7 Cl 16.828091 0.000048 8 Cl 0.000048 16.828091 Mulliken charges: 1 1 Al 0.490478 2 Al 0.490478 3 Br -0.123871 4 Br -0.123871 5 Cl -0.183304 6 Cl -0.183304 7 Cl -0.183304 8 Cl -0.183304 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490478 2 Al 0.490478 3 Br -0.123871 4 Br -0.123871 5 Cl -0.183304 6 Cl -0.183304 7 Cl -0.183304 8 Cl -0.183304 APT charges: 1 1 Al 1.848069 2 Al 1.848069 3 Br -0.671965 4 Br -0.671965 5 Cl -0.588052 6 Cl -0.588052 7 Cl -0.588052 8 Cl -0.588052 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.848069 2 Al 1.848069 3 Br -0.671965 4 Br -0.671965 5 Cl -0.588052 6 Cl -0.588052 7 Cl -0.588052 8 Cl -0.588052 Electronic spatial extent (au): = 3338.3910 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= -115.7059 YY= -114.1688 ZZ= -104.1842 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3529 YY= -2.8158 ZZ= 7.1687 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 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= -2991.0437 YYYY= -1154.9793 ZZZZ= -708.5619 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.1523 XXZZ= -580.2885 YYZZ= -317.4708 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500439625613D+02 E-N=-7.084763171400D+03 KE= 2.329846400550D+03 Symmetry AG KE= 6.165033083222D+02 Symmetry B1G KE= 4.348497122935D+02 Symmetry B2G KE= 6.651091545569D+01 Symmetry B3G KE= 4.698316218561D+01 Symmetry AU KE= 4.561554025667D+01 Symmetry B1U KE= 6.739553542901D+01 Symmetry B2U KE= 4.361651450223D+02 Symmetry B3U KE= 6.158230815856D+02 Exact polarizability: 125.361 0.000 105.377 0.000 0.000 90.439 Approx polarizability: 155.091 0.000 148.812 0.000 0.000 133.315 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 --- -5.1945 -5.0514 -3.2258 -0.0036 -0.0035 -0.0030 Low frequencies --- 14.8208 63.2774 86.0814 Diagonal vibrational polarizability: 102.8130179 75.5580338 47.7450457 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 B2U AU B3G Frequencies -- 14.8208 63.2774 86.0808 Red. masses -- 41.0121 34.9689 47.7802 Frc consts -- 0.0053 0.0825 0.2086 IR Inten -- 0.3441 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 4 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 5 17 0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 6 17 -0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 7 17 0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 8 17 -0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 4 5 6 AG B1U B1G Frequencies -- 86.8566 107.5835 111.0645 Red. masses -- 36.1708 44.4382 32.7368 Frc consts -- 0.1608 0.3030 0.2379 IR Inten -- 0.0000 4.5756 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.20 0.00 0.00 0.00 0.00 0.14 0.00 -0.37 0.00 2 13 -0.20 0.00 0.00 0.00 0.00 0.14 0.00 0.37 0.00 3 35 0.00 0.00 0.15 0.00 0.00 0.33 0.00 0.00 0.00 4 35 0.00 0.00 -0.15 0.00 0.00 0.33 0.00 0.00 0.00 5 17 -0.45 0.13 0.00 0.00 0.00 -0.43 0.39 0.17 0.00 6 17 0.45 0.13 0.00 0.00 0.00 -0.43 0.39 -0.17 0.00 7 17 0.45 -0.13 0.00 0.00 0.00 -0.43 -0.39 -0.17 0.00 8 17 -0.45 -0.13 0.00 0.00 0.00 -0.43 -0.39 0.17 0.00 7 8 9 B3U B2G B2U Frequencies -- 125.6584 134.8752 138.3652 Red. masses -- 40.8809 47.1304 39.3299 Frc consts -- 0.3803 0.5051 0.4436 IR Inten -- 8.1435 0.0000 7.0415 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 0.00 0.00 0.00 0.00 0.30 0.00 0.34 0.00 2 13 0.14 0.00 0.00 0.00 0.00 -0.30 0.00 0.34 0.00 3 35 0.27 0.00 0.00 0.39 0.00 0.00 0.00 -0.27 0.00 4 35 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 -0.27 0.00 5 17 -0.35 0.28 0.00 0.00 0.00 0.36 0.36 0.17 0.00 6 17 -0.35 -0.28 0.00 0.00 0.00 -0.36 -0.36 0.17 0.00 7 17 -0.35 0.28 0.00 0.00 0.00 -0.36 0.36 0.17 0.00 8 17 -0.35 -0.28 0.00 0.00 0.00 0.36 -0.36 0.17 0.00 10 11 12 AG B2G B3U Frequencies -- 162.6546 196.9311 241.0085 Red. masses -- 53.6486 30.8922 36.9969 Frc consts -- 0.8363 0.7059 1.2661 IR Inten -- 0.0000 0.0000 99.7468 Atom AN X Y Z X Y Z X Y Z 1 13 0.29 0.00 0.00 0.00 0.00 0.68 0.47 0.00 0.00 2 13 -0.29 0.00 0.00 0.00 0.00 -0.68 0.47 0.00 0.00 3 35 0.00 0.00 0.48 -0.19 0.00 0.00 -0.25 0.00 0.00 4 35 0.00 0.00 -0.48 0.19 0.00 0.00 -0.25 0.00 0.00 5 17 0.15 -0.27 0.00 0.00 0.00 0.02 0.10 0.31 0.00 6 17 -0.15 -0.27 0.00 0.00 0.00 -0.02 0.10 -0.31 0.00 7 17 -0.15 0.27 0.00 0.00 0.00 -0.02 0.10 0.31 0.00 8 17 0.15 0.27 0.00 0.00 0.00 0.02 0.10 -0.31 0.00 13 14 15 AG B1U B3U Frequencies -- 246.7586 341.3338 467.2349 Red. masses -- 36.5229 30.2305 30.5917 Frc consts -- 1.3103 2.0752 3.9348 IR Inten -- 0.0000 160.6474 346.5575 Atom AN X Y Z X Y Z X Y Z 1 13 -0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 2 13 0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 3 35 0.00 0.00 0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 4 35 0.00 0.00 -0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 5 17 0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 6 17 -0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 7 17 -0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 8 17 0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 16 17 18 AG B1G B2U Frequencies -- 493.9192 608.1121 616.3271 Red. masses -- 30.0653 29.1544 29.0950 Frc consts -- 4.3214 6.3522 6.5116 IR Inten -- 0.0000 0.0000 331.8004 Atom AN X Y Z X Y Z X Y Z 1 13 0.56 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 2 13 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 3 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 4 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 5 17 0.16 0.26 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 6 17 -0.16 0.26 0.00 0.12 -0.23 0.00 0.12 -0.23 0.00 7 17 -0.16 -0.26 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 8 17 0.16 -0.26 0.00 -0.12 0.23 0.00 0.12 -0.23 0.00 ------------------- - 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 -- 3469.764126033.057076161.62746 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02496 0.01436 0.01406 Rotational constants (GHZ): 0.52013 0.29914 0.29290 Zero-point vibrational energy 25378.0 (Joules/Mol) 6.06548 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.32 91.04 123.85 124.97 154.79 (Kelvin) 159.80 180.79 194.06 199.08 234.02 283.34 346.76 355.03 491.10 672.25 710.64 874.94 886.76 Zero-point correction= 0.009666 (Hartree/Particle) Thermal correction to Energy= 0.022526 Thermal correction to Enthalpy= 0.023470 Thermal correction to Gibbs Free Energy= -0.033536 Sum of electronic and zero-point Energies= -2352.396642 Sum of electronic and thermal Energies= -2352.383782 Sum of electronic and thermal Enthalpies= -2352.382838 Sum of electronic and thermal Free Energies= -2352.439844 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.951 119.980 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.467 Vibrational 12.358 30.989 46.046 Vibration 1 0.593 1.986 7.229 Vibration 2 0.597 1.972 4.352 Vibration 3 0.601 1.959 3.747 Vibration 4 0.601 1.958 3.730 Vibration 5 0.606 1.943 3.312 Vibration 6 0.607 1.940 3.250 Vibration 7 0.611 1.927 3.011 Vibration 8 0.613 1.919 2.875 Vibration 9 0.614 1.915 2.826 Vibration 10 0.623 1.888 2.519 Vibration 11 0.636 1.844 2.162 Vibration 12 0.658 1.778 1.795 Vibration 13 0.661 1.768 1.754 Vibration 14 0.721 1.593 1.206 Vibration 15 0.825 1.323 0.745 Vibration 16 0.850 1.264 0.674 Vibration 17 0.967 1.015 0.436 Vibration 18 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.266440D+16 15.425599 35.518755 Total V=0 0.744079D+20 19.871619 45.756093 Vib (Bot) 0.101130D+02 1.004879 2.313819 Vib (Bot) 1 0.139791D+02 1.145478 2.637562 Vib (Bot) 2 0.326218D+01 0.513507 1.182395 Vib (Bot) 3 0.239011D+01 0.378417 0.871338 Vib (Bot) 4 0.236845D+01 0.374465 0.862237 Vib (Bot) 5 0.190471D+01 0.279830 0.644332 Vib (Bot) 6 0.184366D+01 0.265681 0.611753 Vib (Bot) 7 0.162411D+01 0.210617 0.484963 Vib (Bot) 8 0.150963D+01 0.178871 0.411866 Vib (Bot) 9 0.147020D+01 0.167377 0.385400 Vib (Bot) 10 0.124189D+01 0.094083 0.216635 Vib (Bot) 11 0.101369D+01 0.005906 0.013600 Vib (Bot) 12 0.813210D+00 -0.089797 -0.206766 Vib (Bot) 13 0.792150D+00 -0.101192 -0.233004 Vib (Bot) 14 0.543539D+00 -0.264769 -0.609653 Vib (Bot) 15 0.361845D+00 -0.441477 -1.016539 Vib (Bot) 16 0.334545D+00 -0.475546 -1.094985 Vib (Bot) 17 0.243496D+00 -0.613509 -1.412656 Vib (Bot) 18 0.238197D+00 -0.623064 -1.434657 Vib (V=0) 0.282422D+06 5.450898 12.551157 Vib (V=0) 1 0.144880D+02 1.161009 2.673322 Vib (V=0) 2 0.380027D+01 0.579815 1.335073 Vib (V=0) 3 0.294185D+01 0.468620 1.079037 Vib (V=0) 4 0.292065D+01 0.465480 1.071808 Vib (V=0) 5 0.246925D+01 0.392565 0.903913 Vib (V=0) 6 0.241026D+01 0.382064 0.879734 Vib (V=0) 7 0.219934D+01 0.342292 0.788156 Vib (V=0) 8 0.209028D+01 0.320204 0.737298 Vib (V=0) 9 0.205290D+01 0.312368 0.719253 Vib (V=0) 10 0.183877D+01 0.264526 0.609094 Vib (V=0) 11 0.163030D+01 0.212267 0.488763 Vib (V=0) 12 0.145463D+01 0.162751 0.374749 Vib (V=0) 13 0.143675D+01 0.157381 0.362384 Vib (V=0) 14 0.123854D+01 0.092909 0.213930 Vib (V=0) 15 0.111720D+01 0.048130 0.110823 Vib (V=0) 16 0.110160D+01 0.042023 0.096762 Vib (V=0) 17 0.105614D+01 0.023721 0.054619 Vib (V=0) 18 0.105384D+01 0.022774 0.052440 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.101637D+07 6.007053 13.831750 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000012559 0.000000000 0.000000000 2 13 0.000012559 0.000000000 0.000000000 3 35 0.000000000 0.000000000 0.000001200 4 35 0.000000000 0.000000000 -0.000001200 5 17 -0.000000892 -0.000000508 0.000000000 6 17 0.000000892 -0.000000508 0.000000000 7 17 0.000000892 0.000000508 0.000000000 8 17 -0.000000892 0.000000508 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012559 RMS 0.000003666 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 --- 0.00036 0.00530 0.01025 0.01524 0.01529 Eigenvalues --- 0.02031 0.02451 0.02861 0.03288 0.04715 Eigenvalues --- 0.06386 0.09880 0.11511 0.15675 0.25831 Eigenvalues --- 0.28454 0.41373 0.42349 Angle between quadratic step and forces= 55.51 degrees. ClnCor: largest displacement from symmetrization is 1.59D-10 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.59D-27 for atom 4. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.27555 -0.00001 0.00000 -0.00019 -0.00019 -3.27574 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.27555 0.00001 0.00000 0.00019 0.00019 3.27574 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 3.37623 0.00000 0.00000 -0.00007 -0.00007 3.37616 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -3.37623 0.00000 0.00000 0.00007 0.00007 -3.37616 X5 5.20086 0.00000 0.00000 0.00014 0.00014 5.20099 Y5 3.45593 0.00000 0.00000 0.00002 0.00002 3.45595 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -5.20086 0.00000 0.00000 -0.00014 -0.00014 -5.20099 Y6 3.45593 0.00000 0.00000 0.00002 0.00002 3.45595 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -5.20086 0.00000 0.00000 -0.00014 -0.00014 -5.20099 Y7 -3.45593 0.00000 0.00000 -0.00002 -0.00002 -3.45595 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 5.20086 0.00000 0.00000 0.00014 0.00014 5.20099 Y8 -3.45593 0.00000 0.00000 -0.00002 -0.00002 -3.45595 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000188 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-2.013778D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-32-2\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\15-Oct-2013\ 0\\# freq b3lyp/gen geom=connectivity gfinput pseudo=read\\AlCl2Br Iso mer 3 Frequency no2\\0,1\Al,-1.73334705,0.,0.\Al,1.73334705,0.,0.\Br,0 .,0.,1.78662309\Br,0.,0.,-1.78662309\Cl,2.75217487,1.82880026,0.\Cl,-2 .75217487,1.82880026,0.\Cl,-2.75217487,-1.82880026,0.\Cl,2.75217487,-1 .82880026,0.\\Version=ES64L-G09RevD.01\State=1-AG\HF=-2352.406308\RMSD =4.502e-09\RMSF=3.666e-06\ZeroPoint=0.009666\Thermal=0.022526\Dipole=0 .,0.,0.\DipoleDeriv=2.2635219,0.,0.,0.,1.8894359,0.,0.,0.,1.3912505,2. 2635219,0.,0.,0.,1.8894359,0.,0.,0.,1.3912505,-1.0008726,0.,0.,0.,-0.2 779439,0.,0.,0.,-0.7370797,-1.0008726,0.,0.,0.,-0.2779439,0.,0.,0.,-0. 7370797,-0.6313247,-0.2488145,0.,-0.3669031,-0.805746,0.,0.,0.,-0.3270 854,-0.6313247,0.2488145,0.,0.3669031,-0.805746,0.,0.,0.,-0.3270854,-0 .6313247,-0.2488145,0.,-0.3669031,-0.805746,0.,0.,0.,-0.3270854,-0.631 3247,0.2488145,0.,0.3669031,-0.805746,0.,0.,0.,-0.3270854\Polar=125.36 11594,0.,105.3769267,0.,0.,90.4394596\PG=D02H [C2(Al1.Al1),C2"(Br1.Br1 ),SG"(Cl4)]\NImag=0\\0.14503168,0.,0.26256915,0.,0.,0.06600257,-0.0154 8939,0.,0.,0.14503168,0.,0.00521506,0.,0.,0.26256915,0.,0.,0.03220387, 0.,0.,0.06600257,-0.02299200,0.,-0.00967928,-0.02299200,0.,0.00967928, 0.05671936,0.,-0.00764454,0.,0.,-0.00764454,0.,0.,0.01366569,-0.018979 03,0.,-0.03549885,0.01897903,0.,-0.03549885,0.,0.,0.08440892,-0.022992 00,0.,0.00967928,-0.02299200,0.,-0.00967928,0.00649810,0.,0.,0.0567193 6,0.,-0.00764454,0.,0.,-0.00764454,0.,0.,0.00297289,0.,0.,0.01366569,0 .01897903,0.,-0.03549885,-0.01897903,0.,-0.03549885,0.,0.,-0.01642689, 0.,0.,0.08440892,0.00274425,0.00000097,0.,-0.04452340,-0.06407952,0.,- 0.00430837,-0.00373047,0.00224940,-0.00430837,-0.00373047,-0.00224940, 0.04932501,0.00222062,-0.00136293,0.,-0.06138316,-0.12488463,0.,-0.003 49549,-0.00033737,0.00068332,-0.00349549,-0.00033737,-0.00068332,0.069 41039,0.13378804,0.,0.,-0.00464028,0.,0.,-0.00896409,0.00511069,0.0026 1192,0.00075392,-0.00511069,-0.00261192,0.00075392,0.,0.,0.00793842,-0 .04452340,0.06407952,0.,0.00274425,-0.00000097,0.,-0.00430837,0.003730 47,-0.00224940,-0.00430837,0.00373047,0.00224940,-0.00068370,-0.000561 03,0.,0.04932501,0.06138316,-0.12488463,0.,-0.00222062,-0.00136293,0., 0.00349549,-0.00033737,0.00068332,0.00349549,-0.00033737,-0.00068332,0 .00056103,0.00098919,0.,-0.06941039,0.13378804,0.,0.,-0.00896409,0.,0. ,-0.00464028,-0.00511069,0.00261192,0.00075392,0.00511069,-0.00261192, 0.00075392,0.,0.,0.00062696,0.,0.,0.00793842,-0.04452340,-0.06407952,0 .,0.00274425,0.00000097,0.,-0.00430837,-0.00373047,-0.00224940,-0.0043 0837,-0.00373047,0.00224940,-0.00064737,-0.00056388,0.,0.00240194,0.00 213195,0.,0.04932501,-0.06138316,-0.12488463,0.,0.00222062,-0.00136293 ,0.,-0.00349549,-0.00033737,-0.00068332,-0.00349549,-0.00033737,0.0006 8332,-0.00056388,-0.00014627,0.,-0.00213195,-0.00770866,0.,0.06941039, 0.13378804,0.,0.,-0.00896409,0.,0.,-0.00464028,-0.00511069,-0.00261192 ,0.00075392,0.00511069,0.00261192,0.00075392,0.,0.,0.00075920,0.,0.,0. 00277196,0.,0.,0.00793842,0.00274425,-0.00000097,0.,-0.04452340,0.0640 7952,0.,-0.00430837,0.00373047,0.00224940,-0.00430837,0.00373047,-0.00 224940,0.00240194,-0.00213195,0.,-0.00064737,0.00056388,0.,-0.00068370 ,-0.00056103,0.,0.04932501,-0.00222062,-0.00136293,0.,0.06138316,-0.12 488463,0.,0.00349549,-0.00033737,-0.00068332,0.00349549,-0.00033737,0. 00068332,0.00213195,-0.00770866,0.,0.00056388,-0.00014627,0.,0.0005610 3,0.00098919,0.,-0.06941039,0.13378804,0.,0.,-0.00464028,0.,0.,-0.0089 6409,0.00511069,-0.00261192,0.00075392,-0.00511069,0.00261192,0.000753 92,0.,0.,0.00277196,0.,0.,0.00075920,0.,0.,0.00062696,0.,0.,0.00793842 \\0.00001256,0.,0.,-0.00001256,0.,0.,0.,0.,-0.00000120,0.,0.,0.0000012 0,0.00000089,0.00000051,0.,-0.00000089,0.00000051,0.,-0.00000089,-0.00 000051,0.,0.00000089,-0.00000051,0.\\\@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 15:38:30 2013.