Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105497/Gau-2122.inp" -scrdir="/home/scan-user-1/run/105497/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2123. 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 7-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8774247.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity pseudo=read gfinput integral=grid=u ltrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Al2Cl4Br2 frequency ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62281 0. Al 0. -1.62281 0. Cl 0. 0. 1.62749 Cl 0. 0. -1.62749 Cl -1.83579 2.62978 0. Br 1.97484 2.75158 0. Cl 1.83579 -2.62978 0. Br -1.97484 -2.75158 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 0.000000 1.622808 0.000000 2 13 0 0.000000 -1.622808 0.000000 3 17 0 0.000000 0.000000 1.627491 4 17 0 0.000000 0.000000 -1.627491 5 17 0 -1.835792 2.629780 0.000000 6 35 0 1.974837 2.751581 0.000000 7 17 0 1.835792 -2.629780 0.000000 8 35 0 -1.974837 -2.751581 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245616 0.000000 3 Cl 2.298311 2.298311 0.000000 4 Cl 2.298311 2.298311 3.254982 0.000000 5 Cl 2.093830 4.631915 3.596471 3.596471 0.000000 6 Br 2.274667 4.799506 3.757646 3.757646 3.812575 7 Cl 4.631915 2.093830 3.596471 3.596471 6.414320 8 Br 4.799506 2.274667 3.757646 3.757646 5.383157 6 7 8 6 Br 0.000000 7 Cl 5.383157 0.000000 8 Br 6.773826 3.812575 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622808 0.000000 2 13 0 0.000000 -1.622808 0.000000 3 17 0 0.000000 0.000000 1.627491 4 17 0 0.000000 0.000000 -1.627491 5 17 0 -1.835792 2.629780 0.000000 6 35 0 1.974837 2.751581 0.000000 7 17 0 1.835792 -2.629780 0.000000 8 35 0 -1.974837 -2.751581 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236668 0.2264028 0.1891349 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 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 7 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 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 **** 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9122335403 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41630099 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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=37662844. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+02 4.40D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+01 8.65D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.46D-01 1.69D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.51D-02 2.44D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 6.68D-05 1.88D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.52D-07 1.27D-04. 9 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 5.45D-10 3.94D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.72D-12 2.75D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 5.14D-15 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 104 with 15 vectors. Isotropic polarizability for W= 0.000000 104.87 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 (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59183-101.59181-101.53723-101.53722 -56.16350 Alpha occ. eigenvalues -- -56.16348 -9.52755 -9.52749 -9.47100 -9.47098 Alpha occ. eigenvalues -- -7.28552 -7.28551 -7.28464 -7.28464 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23061 -7.23061 -7.22595 -7.22595 Alpha occ. eigenvalues -- -7.22574 -7.22573 -4.25133 -4.25131 -2.80532 Alpha occ. eigenvalues -- -2.80532 -2.80453 -2.80450 -2.80282 -2.80281 Alpha occ. eigenvalues -- -0.91063 -0.88774 -0.83729 -0.83555 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51120 -0.50844 -0.46390 -0.43349 Alpha occ. eigenvalues -- -0.42998 -0.41235 -0.40893 -0.40140 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35664 -0.35272 -0.34933 -0.34825 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32037 -0.31845 Alpha virt. eigenvalues -- -0.06389 -0.04773 -0.03207 0.01406 0.01970 Alpha virt. eigenvalues -- 0.02803 0.03034 0.05054 0.08430 0.11545 Alpha virt. eigenvalues -- 0.13242 0.14620 0.15181 0.16955 0.18327 Alpha virt. eigenvalues -- 0.19619 0.27904 0.32943 0.33017 0.33247 Alpha virt. eigenvalues -- 0.33677 0.35197 0.37259 0.37427 0.37832 Alpha virt. eigenvalues -- 0.41236 0.43377 0.44139 0.47423 0.47873 Alpha virt. eigenvalues -- 0.49369 0.52524 0.53263 0.53312 0.53582 Alpha virt. eigenvalues -- 0.54345 0.55208 0.55374 0.58852 0.61790 Alpha virt. eigenvalues -- 0.61940 0.63471 0.63953 0.64569 0.64674 Alpha virt. eigenvalues -- 0.67041 0.68872 0.74312 0.79834 0.80542 Alpha virt. eigenvalues -- 0.81850 0.84457 0.84682 0.84804 0.85498 Alpha virt. eigenvalues -- 0.85652 0.86735 0.89809 0.95093 0.95463 Alpha virt. eigenvalues -- 0.96890 0.97988 1.05150 1.06555 1.09192 Alpha virt. eigenvalues -- 1.14453 1.25520 1.25841 19.29799 19.41000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290999 -0.044062 0.199115 0.199115 0.419843 0.448320 2 Al -0.044062 11.290999 0.199115 0.199115 -0.004635 -0.001675 3 Cl 0.199115 0.199115 16.884002 -0.050000 -0.018505 -0.018007 4 Cl 0.199115 0.199115 -0.050000 16.884002 -0.018505 -0.018007 5 Cl 0.419843 -0.004635 -0.018505 -0.018505 16.823076 -0.017317 6 Br 0.448320 -0.001675 -0.018007 -0.018007 -0.017317 6.756501 7 Cl -0.004635 0.419843 -0.018505 -0.018505 -0.000003 0.000001 8 Br -0.001675 0.448320 -0.018007 -0.018007 0.000001 -0.000003 7 8 1 Al -0.004635 -0.001675 2 Al 0.419843 0.448320 3 Cl -0.018505 -0.018007 4 Cl -0.018505 -0.018007 5 Cl -0.000003 0.000001 6 Br 0.000001 -0.000003 7 Cl 16.823076 -0.017317 8 Br -0.017317 6.756501 Mulliken charges: 1 1 Al 0.492979 2 Al 0.492979 3 Cl -0.159209 4 Cl -0.159209 5 Cl -0.183956 6 Br -0.149814 7 Cl -0.183956 8 Br -0.149814 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492979 2 Al 0.492979 3 Cl -0.159209 4 Cl -0.159209 5 Cl -0.183956 6 Br -0.149814 7 Cl -0.183956 8 Br -0.149814 APT charges: 1 1 Al 1.822729 2 Al 1.822729 3 Cl -0.722353 4 Cl -0.722353 5 Cl -0.580825 6 Br -0.519552 7 Cl -0.580825 8 Br -0.519552 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822729 2 Al 1.822729 3 Cl -0.722353 4 Cl -0.722353 5 Cl -0.580825 6 Br -0.519552 7 Cl -0.580825 8 Br -0.519552 Electronic spatial extent (au): = 2637.1366 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= -114.6723 YY= -116.8630 ZZ= -102.9085 XY= -0.5868 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1910 YY= -5.3817 ZZ= 8.5728 XY= -0.5868 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= -1362.7318 YYYY= -3095.3352 ZZZZ= -521.4905 XXXY= -130.7263 XXXZ= 0.0000 YYYX= -137.6131 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.5777 XXZZ= -322.3705 YYZZ= -572.4151 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.7057 N-N= 8.239122335403D+02 E-N=-7.231251670827D+03 KE= 2.329923637912D+03 Symmetry AG KE= 1.006872194295D+03 Symmetry BG KE= 1.577370187596D+02 Symmetry AU KE= 4.362802514596D+02 Symmetry BU KE= 7.290341733974D+02 Exact polarizability: 118.846 9.481 117.570 0.000 0.000 78.181 Approx polarizability: 171.726 13.485 143.195 0.000 0.000 111.071 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 --- -0.7108 -0.5839 0.0010 0.0024 0.0032 2.2204 Low frequencies --- 18.3119 49.2151 72.9030 Diagonal vibrational polarizability: 71.3889486 98.7015417 41.1951021 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 BU AU AG Frequencies -- 18.3119 49.2151 72.9030 Red. masses -- 43.7708 46.9672 52.2083 Frc consts -- 0.0086 0.0670 0.1635 IR Inten -- 0.4678 0.0736 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.11 0.00 0.00 0.00 0.16 0.21 0.12 0.00 2 13 0.08 -0.11 0.00 0.00 0.00 0.16 -0.21 -0.12 0.00 3 17 0.37 -0.11 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 4 17 0.37 -0.11 0.00 0.00 0.00 0.17 0.00 0.00 0.07 5 17 -0.11 -0.46 0.00 0.00 0.00 0.55 0.33 0.35 0.00 6 35 -0.14 0.29 0.00 0.00 0.00 -0.38 0.04 0.45 0.00 7 17 -0.11 -0.46 0.00 0.00 0.00 0.55 -0.33 -0.35 0.00 8 35 -0.14 0.29 0.00 0.00 0.00 -0.38 -0.04 -0.45 0.00 4 5 6 AG BG AU Frequencies -- 104.9317 109.2502 117.4652 Red. masses -- 39.5324 36.5423 34.6943 Frc consts -- 0.2565 0.2570 0.2821 IR Inten -- 0.0000 0.0000 8.6323 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 0.06 0.00 0.00 0.00 -0.11 0.00 0.00 0.33 2 13 0.29 -0.06 0.00 0.00 0.00 0.11 0.00 0.00 0.33 3 17 0.00 0.00 -0.04 0.64 0.10 0.00 0.00 0.00 0.45 4 17 0.00 0.00 0.04 -0.64 -0.10 0.00 0.00 0.00 0.45 5 17 0.00 0.59 0.00 0.00 0.00 -0.22 0.00 0.00 -0.42 6 35 -0.22 -0.14 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 7 17 0.00 -0.59 0.00 0.00 0.00 0.22 0.00 0.00 -0.42 8 35 0.22 0.14 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 7 8 9 BU BG BU Frequencies -- 119.6794 157.3066 159.4076 Red. masses -- 37.6779 31.3062 39.3976 Frc consts -- 0.3180 0.4564 0.5898 IR Inten -- 12.7460 0.0000 6.3594 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.30 0.00 0.00 0.00 0.52 -0.18 0.04 0.00 2 13 0.08 -0.30 0.00 0.00 0.00 -0.52 -0.18 0.04 0.00 3 17 -0.06 -0.32 0.00 0.07 -0.38 0.00 0.56 0.07 0.00 4 17 -0.06 -0.32 0.00 -0.07 0.38 0.00 0.56 0.07 0.00 5 17 0.42 0.28 0.00 0.00 0.00 -0.27 -0.06 0.29 0.00 6 35 -0.18 0.12 0.00 0.00 0.00 -0.09 -0.16 -0.17 0.00 7 17 0.42 0.28 0.00 0.00 0.00 0.27 -0.06 0.29 0.00 8 35 -0.18 0.12 0.00 0.00 0.00 0.09 -0.16 -0.17 0.00 10 11 12 AG BG BU Frequencies -- 191.6889 263.4024 279.8271 Red. masses -- 36.5420 31.0014 37.8693 Frc consts -- 0.7911 1.2673 1.7471 IR Inten -- 0.0000 0.0000 29.2261 Atom AN X Y Z X Y Z X Y Z 1 13 -0.16 0.40 0.00 0.00 0.00 0.50 0.18 -0.11 0.00 2 13 0.16 -0.40 0.00 0.00 0.00 -0.50 0.18 -0.11 0.00 3 17 0.00 0.00 -0.27 0.00 0.50 0.00 -0.06 0.51 0.00 4 17 0.00 0.00 0.27 0.00 -0.50 0.00 -0.06 0.51 0.00 5 17 -0.43 0.10 0.00 0.00 0.00 0.04 0.32 -0.21 0.00 6 35 0.22 0.05 0.00 0.00 0.00 0.01 -0.18 -0.10 0.00 7 17 0.43 -0.10 0.00 0.00 0.00 -0.04 0.32 -0.21 0.00 8 35 -0.22 -0.05 0.00 0.00 0.00 -0.01 -0.18 -0.10 0.00 13 14 15 AG AU BU Frequencies -- 307.7425 412.9065 421.0846 Red. masses -- 36.4753 29.3560 30.1936 Frc consts -- 2.0353 2.9488 3.1543 IR Inten -- 0.0000 149.1401 438.1123 Atom AN X Y Z X Y Z X Y Z 1 13 -0.14 -0.05 0.00 0.00 0.00 0.59 0.22 0.60 0.00 2 13 0.14 0.05 0.00 0.00 0.00 0.59 0.22 0.60 0.00 3 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.02 -0.21 0.00 4 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.02 -0.21 0.00 5 17 -0.20 0.14 0.00 0.00 0.00 -0.04 0.13 -0.09 0.00 6 35 0.12 0.08 0.00 0.00 0.00 -0.02 -0.12 -0.07 0.00 7 17 0.20 -0.14 0.00 0.00 0.00 -0.04 0.13 -0.09 0.00 8 35 -0.12 -0.08 0.00 0.00 0.00 -0.02 -0.12 -0.07 0.00 16 17 18 AG AG BU Frequencies -- 459.1786 574.7924 579.6190 Red. masses -- 29.6334 29.3901 29.3574 Frc consts -- 3.6812 5.7210 5.8110 IR Inten -- 0.0000 0.0000 316.1504 Atom AN X Y Z X Y Z X Y Z 1 13 0.27 0.60 0.00 0.57 -0.21 0.00 0.60 -0.14 0.00 2 13 -0.27 -0.60 0.00 -0.57 0.21 0.00 0.60 -0.14 0.00 3 17 0.00 0.00 0.19 0.00 0.00 -0.03 -0.02 0.01 0.00 4 17 0.00 0.00 -0.19 0.00 0.00 0.03 -0.02 0.01 0.00 5 17 0.07 -0.06 0.00 -0.32 0.17 0.00 -0.31 0.16 0.00 6 35 -0.12 -0.07 0.00 -0.05 -0.02 0.00 -0.06 -0.03 0.00 7 17 -0.07 0.06 0.00 0.32 -0.17 0.00 -0.31 0.16 0.00 8 35 0.12 0.07 0.00 0.05 0.02 0.00 -0.06 -0.03 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 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 35 and mass 78.91834 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2893.758487971.374609542.08293 X 0.39883 0.91703 0.00000 Y 0.91703 -0.39883 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02993 0.01087 0.00908 Rotational constants (GHZ): 0.62367 0.22640 0.18913 Zero-point vibrational energy 26310.1 (Joules/Mol) 6.28828 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.35 70.81 104.89 150.97 157.19 (Kelvin) 169.01 172.19 226.33 229.35 275.80 378.98 402.61 442.77 594.08 605.85 660.65 827.00 833.94 Zero-point correction= 0.010021 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.033465 Sum of electronic and zero-point Energies= -2352.406280 Sum of electronic and thermal Energies= -2352.393734 Sum of electronic and thermal Enthalpies= -2352.392790 Sum of electronic and thermal Free Energies= -2352.449766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.763 119.917 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.376 Vibrational 12.384 30.802 44.074 Vibration 1 0.593 1.986 6.809 Vibration 2 0.595 1.978 4.849 Vibration 3 0.599 1.967 4.073 Vibration 4 0.605 1.945 3.361 Vibration 5 0.606 1.942 3.282 Vibration 6 0.608 1.935 3.142 Vibration 7 0.609 1.933 3.106 Vibration 8 0.621 1.894 2.582 Vibration 9 0.621 1.892 2.557 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.740 1.639 Vibration 12 0.680 1.711 1.535 Vibration 13 0.698 1.659 1.374 Vibration 14 0.777 1.442 0.916 Vibration 15 0.784 1.424 0.888 Vibration 16 0.817 1.341 0.769 Vibration 17 0.931 1.086 0.495 Vibration 18 0.936 1.075 0.486 Q Log10(Q) Ln(Q) Total Bot 0.247004D+16 15.392704 35.443011 Total V=0 0.100470D+21 20.002036 46.056391 Vib (Bot) 0.358840D+01 0.554901 1.277706 Vib (Bot) 1 0.113127D+02 1.053567 2.425927 Vib (Bot) 2 0.420072D+01 0.623324 1.435256 Vib (Bot) 3 0.282787D+01 0.451459 1.039523 Vib (Bot) 4 0.195391D+01 0.290905 0.669834 Vib (Bot) 5 0.187500D+01 0.273002 0.628609 Vib (Bot) 6 0.174074D+01 0.240734 0.554310 Vib (Bot) 7 0.170767D+01 0.232403 0.535129 Vib (Bot) 8 0.128623D+01 0.109317 0.251712 Vib (Bot) 9 0.126846D+01 0.103277 0.237804 Vib (Bot) 10 0.104345D+01 0.018470 0.042529 Vib (Bot) 11 0.736155D+00 -0.133031 -0.306314 Vib (Bot) 12 0.687136D+00 -0.162957 -0.375223 Vib (Bot) 13 0.615255D+00 -0.210945 -0.485719 Vib (Bot) 14 0.427547D+00 -0.369017 -0.849692 Vib (Bot) 15 0.416647D+00 -0.380231 -0.875515 Vib (Bot) 16 0.370670D+00 -0.431013 -0.992444 Vib (Bot) 17 0.266490D+00 -0.574320 -1.322420 Vib (Bot) 18 0.263001D+00 -0.580043 -1.335598 Vib (V=0) 0.145960D+06 5.164233 11.891086 Vib (V=0) 1 0.118238D+02 1.072755 2.470110 Vib (V=0) 2 0.473037D+01 0.674895 1.554004 Vib (V=0) 3 0.337173D+01 0.527853 1.215426 Vib (V=0) 4 0.251687D+01 0.400861 0.923017 Vib (V=0) 5 0.244052D+01 0.387483 0.892212 Vib (V=0) 6 0.231112D+01 0.363823 0.837734 Vib (V=0) 7 0.227936D+01 0.357813 0.823896 Vib (V=0) 8 0.187999D+01 0.274156 0.631267 Vib (V=0) 9 0.186345D+01 0.270318 0.622429 Vib (V=0) 10 0.165706D+01 0.219337 0.505043 Vib (V=0) 11 0.138990D+01 0.142984 0.329233 Vib (V=0) 12 0.134980D+01 0.130269 0.299955 Vib (V=0) 13 0.129280D+01 0.111533 0.256814 Vib (V=0) 14 0.115787D+01 0.063661 0.146584 Vib (V=0) 15 0.115084D+01 0.061016 0.140494 Vib (V=0) 16 0.112241D+01 0.050152 0.115479 Vib (V=0) 17 0.106658D+01 0.027995 0.064460 Vib (V=0) 18 0.106495D+01 0.027330 0.062929 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265544D+07 6.424136 14.792119 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000002491 -0.000000205 0.000000000 2 13 0.000002491 0.000000205 0.000000000 3 17 0.000000000 0.000000000 -0.000002101 4 17 0.000000000 0.000000000 0.000002101 5 17 0.000003042 -0.000000660 0.000000000 6 35 0.000000667 -0.000000889 0.000000000 7 17 -0.000003042 0.000000660 0.000000000 8 35 -0.000000667 0.000000889 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003042 RMS 0.000001341 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 --- 0.00060 0.00479 0.01079 0.01690 0.01723 Eigenvalues --- 0.01931 0.02246 0.02989 0.03859 0.05389 Eigenvalues --- 0.08327 0.11729 0.13749 0.19233 0.23293 Eigenvalues --- 0.26918 0.38126 0.38939 Angle between quadratic step and forces= 63.08 degrees. ClnCor: largest displacement from symmetrization is 3.68D-11 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 7.07D-28 for atom 3. 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 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00003 Y1 3.06666 0.00000 0.00000 -0.00001 -0.00001 3.06665 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 Y2 -3.06666 0.00000 0.00000 0.00001 0.00001 -3.06665 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 3.07551 0.00000 0.00000 -0.00001 -0.00001 3.07550 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 -3.07551 0.00000 0.00000 0.00001 0.00001 -3.07550 X5 -3.46914 0.00000 0.00000 0.00000 -0.00001 -3.46915 Y5 4.96956 0.00000 0.00000 -0.00001 -0.00001 4.96955 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 3.73190 0.00000 0.00000 0.00000 0.00000 3.73190 Y6 5.19973 0.00000 0.00000 -0.00005 -0.00005 5.19969 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 3.46914 0.00000 0.00000 0.00000 0.00001 3.46915 Y7 -4.96956 0.00000 0.00000 0.00001 0.00001 -4.96955 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -3.73190 0.00000 0.00000 0.00000 0.00000 -3.73190 Y8 -5.19973 0.00000 0.00000 0.00005 0.00005 -5.19969 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000045 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-1.030459D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-3\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\07-Feb-2015 \0\\# freq b3lyp/gen geom=connectivity pseudo=read gfinput integral=gr id=ultrafine\\Al2Cl4Br2 frequency\\0,1\Al,0.,1.622808,0.\Al,0.,-1.6228 08,0.\Cl,0.,0.,1.627491\Cl,0.,0.,-1.627491\Cl,-1.835792,2.62978,0.\Br, 1.974837,2.751581,0.\Cl,1.835792,-2.62978,0.\Br,-1.974837,-2.751581,0. \\Version=ES64L-G09RevD.01\State=1-AG\HF=-2352.416301\RMSD=7.890e-09\R MSF=1.341e-06\ZeroPoint=0.010021\Thermal=0.0225673\Dipole=0.,0.,0.\Dip oleDeriv=1.8907578,0.0232037,0.,0.06981,2.2736475,0.,0.,0.,1.3037828,1 .8907578,0.0232037,0.,0.06981,2.2736475,0.,0.,0.,1.3037828,-0.313975,- 0.0342444,0.,-0.0715262,-1.1506082,0.,0.,0.,-0.7024762,-0.313975,-0.03 42444,0.,-0.0715262,-1.1506082,0.,0.,0.,-0.7024762,-0.8456147,0.314313 5,0.,0.224145,-0.5848481,0.,0.,0.,-0.3120108,-0.7311681,-0.3032727,0., -0.2224287,-0.5381912,0.,0.,0.,-0.2892959,-0.8456147,0.3143134,0.,0.22 4145,-0.5848481,0.,0.,0.,-0.3120108,-0.7311681,-0.3032727,0.,-0.222428 7,-0.5381912,0.,0.,0.,-0.2892959\Polar=118.8457319,9.480579,117.569633 8,0.,0.,78.1810771\PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]\NImag=0\\0.239 03624,-0.01236599,0.15608068,0.,0.,0.07904002,0.00564214,-0.00014698,0 .,0.23903624,-0.00014698,-0.02304085,0.,-0.01236599,0.15608068,0.,0.,0 .03627105,0.,0.,0.07904002,-0.00930643,-0.00025779,0.00010633,-0.00930 643,-0.00025779,-0.00010633,0.01661299,-0.00018425,-0.02961560,0.01427 948,-0.00018425,-0.02961560,-0.01427948,-0.00044883,0.06987437,-0.0000 2399,0.02441523,-0.04479304,0.00002399,-0.02441523,-0.04479305,0.,0.,0 .10633819,-0.00930643,-0.00025779,-0.00010633,-0.00930643,-0.00025779, 0.00010633,0.00387357,0.00001232,0.,0.01661299,-0.00018425,-0.02961560 ,-0.01427948,-0.00018425,-0.02961560,0.01427948,0.00001232,0.00773324, 0.,-0.00044883,0.06987437,0.00002399,-0.02441523,-0.04479305,-0.000023 99,0.02441523,-0.04479305,0.,0.,-0.02059627,0.,0.,0.10633819,-0.126342 95,0.06130664,0.,-0.00154364,-0.00260214,0.,-0.00046183,0.00403564,-0. 00075949,-0.00046183,0.00403564,0.00075949,0.13496731,0.06249308,-0.04 360275,0.,0.00000520,0.00315295,0.,0.00437944,-0.00483739,0.00236941,0 .00437944,-0.00483739,-0.00236941,-0.06935451,0.04935124,0.,0.,-0.0091 2613,0.,0.,-0.00460117,-0.00289248,0.00538383,0.00101726,0.00289248,-0 .00538383,0.00101726,0.,0.,0.00802000,-0.09692439,-0.04811199,0.,-0.00 125452,0.00243604,0.,-0.00047502,-0.00363314,0.00059640,-0.00047502,-0 .00363314,-0.00059640,-0.00704818,-0.00198159,0.,0.10536272,-0.0496120 1,-0.03609337,0.,-0.00000480,0.00273455,0.,-0.00390339,-0.00435081,0.0 0200516,-0.00390339,-0.00435081,-0.00200516,0.00157120,0.00203390,0.,0 .05587145,0.04115215,0.,0.,-0.00801073,0.,0.,-0.00398695,0.00256489,0. 00481450,0.00090483,-0.00256489,-0.00481450,0.00090483,0.,0.,0.0025105 7,0.,0.,0.00666636,-0.00154364,-0.00260214,0.,-0.12634295,0.06130664,0 .,-0.00046183,0.00403564,0.00075949,-0.00046183,0.00403564,-0.00075949 ,-0.00004138,0.00056341,0.,0.00093250,0.00044411,0.,0.13496731,0.00000 520,0.00315295,0.,0.06249308,-0.04360275,0.,0.00437944,-0.00483739,-0. 00236941,0.00437944,-0.00483739,0.00236941,0.00056341,-0.00066000,0.,- 0.00048449,-0.00060056,0.,-0.06935451,0.04935124,0.,0.,-0.00460117,0., 0.,-0.00912613,0.00289248,-0.00538383,0.00101726,-0.00289248,0.0053838 3,0.00101726,0.,0.,0.00068524,0.,0.,0.00047697,0.,0.,0.00802000,-0.001 25452,0.00243604,0.,-0.09692439,-0.04811199,0.,-0.00047502,-0.00363314 ,-0.00059640,-0.00047502,-0.00363314,0.00059640,0.00093250,-0.00048449 ,0.,-0.00011811,-0.00046315,0.,-0.00704818,-0.00198159,0.,0.10536272,- 0.00000480,0.00273455,0.,-0.04961201,-0.03609337,0.,-0.00390339,-0.004 35081,-0.00200516,-0.00390339,-0.00435081,0.00200516,0.00044411,-0.000 60056,0.,-0.00046315,-0.00052506,0.,0.00157120,0.00203390,0.,0.0558714 5,0.04115215,0.,0.,-0.00398695,0.,0.,-0.00801073,-0.00256489,-0.004814 50,0.00090483,0.00256489,0.00481450,0.00090483,0.,0.,0.00047697,0.,0., 0.00053412,0.,0.,0.00251057,0.,0.,0.00666636\\0.00000249,0.00000020,0. ,-0.00000249,-0.00000020,0.,0.,0.,0.00000210,0.,0.,-0.00000210,-0.0000 0304,0.00000066,0.,-0.00000067,0.00000089,0.,0.00000304,-0.00000066,0. ,0.00000067,-0.00000089,0.\\\@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 2 minutes 19.1 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Feb 7 18:27:20 2015.