Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105479/Gau-27235.inp" -scrdir="/home/scan-user-1/run/105479/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27236. 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.8774171.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. 0. 2.24205 Al 0. 0. -1.00379 Cl 1.62747 0. 0.62249 Cl -1.62747 0. 0.62249 Cl 0. 1.82784 3.26074 Cl 0. -1.82784 3.26074 Br 0. 1.98634 -2.1161 Br 0. -1.98634 -2.1161 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 0.000000 2.242049 2 13 0 0.000000 0.000000 -1.003794 3 17 0 1.627470 0.000000 0.622492 4 17 0 -1.627470 0.000000 0.622492 5 17 0 0.000000 1.827837 3.260738 6 17 0 0.000000 -1.827837 3.260738 7 35 0 0.000000 1.986341 -2.116101 8 35 0 0.000000 -1.986341 -2.116101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245843 0.000000 3 Cl 2.296002 2.300753 0.000000 4 Cl 2.296002 2.300753 3.254940 0.000000 5 Cl 2.092538 4.639744 3.598609 3.598609 0.000000 6 Cl 2.092538 4.639744 3.598609 3.598609 3.655674 7 Br 4.789470 2.276571 3.754211 3.754211 5.379175 8 Br 4.789470 2.276571 3.754211 3.754211 6.592295 6 7 8 6 Cl 0.000000 7 Br 6.592295 0.000000 8 Br 5.379175 3.972682 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),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 0.000000 2.242049 2 13 0 0.000000 0.000000 -1.003794 3 17 0 1.627470 0.000000 0.622492 4 17 0 -1.627470 0.000000 0.622492 5 17 0 0.000000 1.827837 3.260738 6 17 0 0.000000 -1.827837 3.260738 7 35 0 0.000000 1.986341 -2.116101 8 35 0 0.000000 -1.986341 -2.116101 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851694 0.2772014 0.2026119 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 17 No pseudopotential on this center. 7 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 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 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 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 **** 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 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.6350643770 Hartrees. Warning! Br atom 7 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= 5 SFac= 2.56D+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= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.03D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 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 (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A2) (B2) Virtual (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (A2) (B1) (B1) (A1) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. 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) = -2352.41634373 A.U. after 11 cycles NFock= 11 Conv=0.71D-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= 703 LenP2D= 4238. 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=37704124. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 2.10D-14 5.56D-09 XBig12= 1.09D+02 4.97D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.10D-14 5.56D-09 XBig12= 1.06D+01 8.76D-01. 18 vectors produced by pass 2 Test12= 2.10D-14 5.56D-09 XBig12= 2.73D-01 1.20D-01. 18 vectors produced by pass 3 Test12= 2.10D-14 5.56D-09 XBig12= 1.67D-02 2.81D-02. 18 vectors produced by pass 4 Test12= 2.10D-14 5.56D-09 XBig12= 6.24D-05 1.60D-03. 18 vectors produced by pass 5 Test12= 2.10D-14 5.56D-09 XBig12= 1.90D-07 6.48D-05. 9 vectors produced by pass 6 Test12= 2.10D-14 5.56D-09 XBig12= 3.13D-10 2.73D-06. 3 vectors produced by pass 7 Test12= 2.10D-14 5.56D-09 XBig12= 8.02D-13 1.27D-07. 1 vectors produced by pass 8 Test12= 2.10D-14 5.56D-09 XBig12= 1.67D-15 7.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 121 with 18 vectors. Isotropic polarizability for W= 0.000000 104.92 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 (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B1) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59174-101.59172-101.53679-101.53679 -56.16368 Alpha occ. eigenvalues -- -56.16309 -9.52747 -9.52741 -9.47055 -9.47054 Alpha occ. eigenvalues -- -7.28544 -7.28543 -7.28456 -7.28455 -7.28113 Alpha occ. eigenvalues -- -7.28110 -7.23018 -7.23016 -7.22553 -7.22550 Alpha occ. eigenvalues -- -7.22531 -7.22529 -4.25259 -4.24985 -2.80634 Alpha occ. eigenvalues -- -2.80561 -2.80423 -2.80410 -2.80315 -2.80124 Alpha occ. eigenvalues -- -0.91056 -0.88767 -0.84028 -0.83105 -0.78528 Alpha occ. eigenvalues -- -0.77560 -0.51168 -0.50778 -0.46384 -0.43363 Alpha occ. eigenvalues -- -0.43027 -0.41227 -0.40214 -0.40133 -0.39693 Alpha occ. eigenvalues -- -0.36821 -0.35841 -0.35684 -0.34651 -0.33995 Alpha occ. eigenvalues -- -0.33072 -0.32875 -0.31899 -0.31306 Alpha virt. eigenvalues -- -0.06640 -0.04458 -0.03247 0.01247 0.02148 Alpha virt. eigenvalues -- 0.02846 0.02951 0.05101 0.08382 0.11549 Alpha virt. eigenvalues -- 0.13459 0.14632 0.14966 0.17037 0.18291 Alpha virt. eigenvalues -- 0.19600 0.27895 0.32451 0.32607 0.33290 Alpha virt. eigenvalues -- 0.34201 0.36331 0.36673 0.37538 0.37802 Alpha virt. eigenvalues -- 0.41405 0.43046 0.43278 0.47052 0.48980 Alpha virt. eigenvalues -- 0.51588 0.51789 0.52026 0.53838 0.54726 Alpha virt. eigenvalues -- 0.54974 0.55361 0.55511 0.57971 0.60432 Alpha virt. eigenvalues -- 0.62338 0.62493 0.63290 0.64097 0.65900 Alpha virt. eigenvalues -- 0.66313 0.69519 0.75089 0.79519 0.80653 Alpha virt. eigenvalues -- 0.81894 0.82489 0.84960 0.85107 0.85147 Alpha virt. eigenvalues -- 0.85257 0.85682 0.89872 0.92667 0.96396 Alpha virt. eigenvalues -- 0.98021 1.01105 1.05232 1.06956 1.09198 Alpha virt. eigenvalues -- 1.14464 1.24638 1.27717 19.30641 19.39597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.269119 -0.045262 0.204296 0.204296 0.423909 0.423909 2 Al -0.045262 11.316340 0.193733 0.193733 -0.003766 -0.003766 3 Cl 0.204296 0.193733 16.884244 -0.050033 -0.018335 -0.018335 4 Cl 0.204296 0.193733 -0.050033 16.884244 -0.018335 -0.018335 5 Cl 0.423909 -0.003766 -0.018335 -0.018335 16.817462 -0.017271 6 Cl 0.423909 -0.003766 -0.018335 -0.018335 -0.017271 16.817462 7 Br -0.002414 0.443824 -0.018257 -0.018257 -0.000004 -0.000002 8 Br -0.002414 0.443824 -0.018257 -0.018257 -0.000002 -0.000004 7 8 1 Al -0.002414 -0.002414 2 Al 0.443824 0.443824 3 Cl -0.018257 -0.018257 4 Cl -0.018257 -0.018257 5 Cl -0.000004 -0.000002 6 Cl -0.000002 -0.000004 7 Br 6.763037 -0.017691 8 Br -0.017691 6.763037 Mulliken charges: 1 1 Al 0.524560 2 Al 0.461338 3 Cl -0.159055 4 Cl -0.159055 5 Cl -0.183657 6 Cl -0.183657 7 Br -0.150236 8 Br -0.150236 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.524560 2 Al 0.461338 3 Cl -0.159055 4 Cl -0.159055 5 Cl -0.183657 6 Cl -0.183657 7 Br -0.150236 8 Br -0.150236 APT charges: 1 1 Al 1.841886 2 Al 1.802248 3 Cl -0.721640 4 Cl -0.721640 5 Cl -0.572834 6 Cl -0.572834 7 Br -0.527592 8 Br -0.527592 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.841886 2 Al 1.802248 3 Cl -0.721640 4 Cl -0.721640 5 Cl -0.572834 6 Cl -0.572834 7 Br -0.527592 8 Br -0.527592 Electronic spatial extent (au): = 3014.9603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1908 Tot= 0.1908 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9075 YY= -114.6655 ZZ= -116.6099 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4868 YY= -3.2712 ZZ= -5.2156 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -159.6368 XYY= 0.0000 XXY= 0.0000 XXZ= -45.4365 XZZ= 0.0000 YZZ= 0.0000 YYZ= -52.6353 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.4847 YYYY= -1366.1475 ZZZZ= -3215.5204 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -323.0164 XXZZ= -587.9980 YYZZ= -778.4837 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.306350643770D+02 E-N=-7.244712822291D+03 KE= 2.329924001123D+03 Symmetry A1 KE= 1.231995010092D+03 Symmetry A2 KE= 9.272887207447D+01 Symmetry B1 KE= 5.012886036866D+02 Symmetry B2 KE= 5.039115152704D+02 Exact polarizability: 78.181 0.000 119.605 0.000 0.000 116.959 Approx polarizability: 111.065 0.000 173.281 0.000 0.000 142.544 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. 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 --- -0.7382 -0.5588 -0.0024 0.0005 0.0018 2.0861 Low frequencies --- 18.6352 51.2122 72.2018 Diagonal vibrational polarizability: 40.9895587 70.3031568 98.2995369 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 B2 A2 A1 Frequencies -- 18.6352 51.2122 72.2018 Red. masses -- 43.2375 43.7489 50.8653 Frc consts -- 0.0088 0.0676 0.1562 IR Inten -- 0.4704 0.0000 0.5508 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.30 2 13 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.08 3 17 0.00 -0.34 0.00 0.00 -0.19 0.00 -0.07 0.00 0.20 4 17 0.00 -0.34 0.00 0.00 0.19 0.00 0.07 0.00 0.20 5 17 0.00 0.28 -0.45 0.60 0.00 0.00 0.00 -0.08 0.46 6 17 0.00 0.28 0.45 -0.60 0.00 0.00 0.00 0.08 0.46 7 35 0.00 0.05 0.31 -0.32 0.00 0.00 0.00 -0.25 -0.36 8 35 0.00 0.05 -0.31 0.32 0.00 0.00 0.00 0.25 -0.36 4 5 6 B2 A2 B1 Frequencies -- 98.2307 111.6130 112.0827 Red. masses -- 44.1677 35.8018 35.9644 Frc consts -- 0.2511 0.2628 0.2662 IR Inten -- 0.0485 0.0000 7.5165 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.39 0.00 0.00 0.00 0.00 0.17 0.00 0.00 2 13 0.00 -0.32 0.00 0.00 0.00 0.00 0.52 0.00 0.00 3 17 0.00 0.23 0.00 0.00 0.62 0.00 0.46 0.00 0.15 4 17 0.00 0.23 0.00 0.00 -0.62 0.00 0.46 0.00 -0.15 5 17 0.00 0.18 0.40 0.32 0.00 0.00 -0.28 0.00 0.00 6 17 0.00 0.18 -0.40 -0.32 0.00 0.00 -0.28 0.00 0.00 7 35 0.00 -0.19 0.30 0.10 0.00 0.00 -0.20 0.00 0.00 8 35 0.00 -0.19 -0.30 -0.10 0.00 0.00 -0.20 0.00 0.00 7 8 9 A1 B1 B2 Frequencies -- 119.9555 159.7081 165.6048 Red. masses -- 40.6219 31.2168 35.4436 Frc consts -- 0.3444 0.4691 0.5727 IR Inten -- 10.5963 1.2073 6.5944 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.11 0.56 0.00 0.00 0.00 -0.34 0.00 2 13 0.00 0.00 -0.37 -0.45 0.00 0.00 0.00 -0.08 0.00 3 17 -0.08 0.00 -0.25 0.11 0.00 -0.36 0.00 0.51 0.00 4 17 0.08 0.00 -0.25 0.11 0.00 0.36 0.00 0.51 0.00 5 17 0.00 -0.30 0.43 -0.31 0.00 0.00 0.00 -0.18 -0.36 6 17 0.00 0.30 0.43 -0.31 0.00 0.00 0.00 -0.18 0.36 7 35 0.00 0.28 0.00 0.07 0.00 0.00 0.00 -0.07 0.11 8 35 0.00 -0.28 0.00 0.07 0.00 0.00 0.00 -0.07 -0.11 10 11 12 A1 B1 A1 Frequencies -- 186.8067 263.3195 270.5061 Red. masses -- 41.1761 31.0073 38.0519 Frc consts -- 0.8466 1.2667 1.6405 IR Inten -- 1.5803 0.0370 13.6876 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.49 0.49 0.00 0.00 0.00 0.00 -0.30 2 13 0.00 0.00 -0.20 -0.51 0.00 0.00 0.00 0.00 0.19 3 17 -0.22 0.00 0.25 0.00 0.00 0.50 0.41 0.00 0.40 4 17 0.22 0.00 0.25 0.00 0.00 -0.50 -0.41 0.00 0.40 5 17 0.00 0.38 -0.06 0.04 0.00 0.00 0.00 -0.23 -0.08 6 17 0.00 -0.38 -0.06 0.04 0.00 0.00 0.00 0.23 -0.08 7 35 0.00 0.28 -0.13 -0.01 0.00 0.00 0.00 0.18 -0.12 8 35 0.00 -0.28 -0.13 -0.01 0.00 0.00 0.00 -0.18 -0.12 13 14 15 A1 B1 A1 Frequencies -- 322.5282 413.0103 418.3546 Red. masses -- 34.3218 29.3509 29.9292 Frc consts -- 2.1036 2.9498 3.0863 IR Inten -- 41.4146 149.5873 308.6999 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.28 0.61 0.00 0.00 0.00 0.00 0.16 2 13 0.00 0.00 0.14 0.58 0.00 0.00 0.00 0.00 0.88 3 17 0.49 0.00 -0.28 -0.38 0.00 0.00 -0.16 0.00 -0.18 4 17 -0.49 0.00 -0.28 -0.38 0.00 0.00 0.16 0.00 -0.18 5 17 0.00 0.31 0.17 -0.04 0.00 0.00 0.00 -0.12 -0.06 6 17 0.00 -0.31 0.17 -0.04 0.00 0.00 0.00 0.12 -0.06 7 35 0.00 0.03 -0.02 -0.02 0.00 0.00 0.00 0.11 -0.07 8 35 0.00 -0.03 -0.02 -0.02 0.00 0.00 0.00 -0.11 -0.07 16 17 18 B2 A1 B2 Frequencies -- 495.3750 502.9068 615.6450 Red. masses -- 30.1795 29.6599 29.0984 Frc consts -- 4.3635 4.4197 6.4980 IR Inten -- 133.8312 105.3221 177.0343 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.03 0.00 0.00 0.00 0.78 0.00 0.86 0.00 2 13 0.00 0.97 0.00 0.00 0.00 -0.24 0.00 0.04 0.00 3 17 0.00 -0.03 0.00 0.11 0.00 -0.04 0.00 -0.01 0.00 4 17 0.00 -0.03 0.00 -0.11 0.00 -0.04 0.00 -0.01 0.00 5 17 0.00 0.02 0.01 0.00 -0.33 -0.20 0.00 -0.32 -0.17 6 17 0.00 0.02 -0.01 0.00 0.33 -0.20 0.00 -0.32 0.17 7 35 0.00 -0.16 0.08 0.00 -0.02 0.02 0.00 -0.01 0.00 8 35 0.00 -0.16 -0.08 0.00 0.02 0.02 0.00 -0.01 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 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 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 -- 3719.816566510.577598907.37815 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 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) 0.02328 0.01330 0.00972 Rotational constants (GHZ): 0.48517 0.27720 0.20261 Zero-point vibrational energy 26304.1 (Joules/Mol) 6.28682 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.81 73.68 103.88 141.33 160.59 (Kelvin) 161.26 172.59 229.78 238.27 268.77 378.86 389.20 464.05 594.23 601.92 712.73 723.57 885.77 Zero-point correction= 0.010019 (Hartree/Particle) Thermal correction to Energy= 0.022569 Thermal correction to Enthalpy= 0.023513 Thermal correction to Gibbs Free Energy= -0.033459 Sum of electronic and zero-point Energies= -2352.406325 Sum of electronic and thermal Energies= -2352.393775 Sum of electronic and thermal Enthalpies= -2352.392831 Sum of electronic and thermal Free Energies= -2352.449803 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.162 36.762 119.908 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.356 Vibrational 12.385 30.800 44.085 Vibration 1 0.593 1.986 6.775 Vibration 2 0.595 1.977 4.770 Vibration 3 0.598 1.967 4.092 Vibration 4 0.604 1.950 3.489 Vibration 5 0.607 1.940 3.241 Vibration 6 0.607 1.939 3.233 Vibration 7 0.609 1.933 3.101 Vibration 8 0.622 1.892 2.553 Vibration 9 0.624 1.885 2.485 Vibration 10 0.632 1.858 2.259 Vibration 11 0.670 1.740 1.640 Vibration 12 0.674 1.728 1.593 Vibration 13 0.708 1.630 1.297 Vibration 14 0.777 1.442 0.916 Vibration 15 0.781 1.430 0.898 Vibration 16 0.851 1.260 0.670 Vibration 17 0.858 1.244 0.651 Vibration 18 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.245548D+16 15.390137 35.437101 Total V=0 0.996333D+20 19.998405 46.048028 Vib (Bot) 0.360336D+01 0.556708 1.281867 Vib (Bot) 1 0.111163D+02 1.045961 2.408414 Vib (Bot) 2 0.403611D+01 0.605963 1.395282 Vib (Bot) 3 0.285561D+01 0.455699 1.049286 Vib (Bot) 4 0.208995D+01 0.320136 0.737141 Vib (Bot) 5 0.183438D+01 0.263490 0.606708 Vib (Bot) 6 0.182651D+01 0.261622 0.602408 Vib (Bot) 7 0.170363D+01 0.231375 0.532761 Vib (Bot) 8 0.126596D+01 0.102419 0.235829 Vib (Bot) 9 0.121863D+01 0.085873 0.197730 Vib (Bot) 10 0.107261D+01 0.030442 0.070096 Vib (Bot) 11 0.736417D+00 -0.132876 -0.305958 Vib (Bot) 12 0.714260D+00 -0.146144 -0.336509 Vib (Bot) 13 0.581957D+00 -0.235109 -0.541358 Vib (Bot) 14 0.427406D+00 -0.369160 -0.850022 Vib (Bot) 15 0.420241D+00 -0.376501 -0.866926 Vib (Bot) 16 0.333135D+00 -0.477380 -1.099209 Vib (Bot) 17 0.325962D+00 -0.486833 -1.120974 Vib (Bot) 18 0.238632D+00 -0.622272 -1.432834 Vib (V=0) 0.146209D+06 5.164975 11.892794 Vib (V=0) 1 0.116276D+02 1.065488 2.453377 Vib (V=0) 2 0.456697D+01 0.659628 1.518849 Vib (V=0) 3 0.339906D+01 0.531358 1.223498 Vib (V=0) 4 0.264893D+01 0.423070 0.974155 Vib (V=0) 5 0.240131D+01 0.380447 0.876013 Vib (V=0) 6 0.239371D+01 0.379072 0.872845 Vib (V=0) 7 0.227549D+01 0.357074 0.822194 Vib (V=0) 8 0.186112D+01 0.269775 0.621179 Vib (V=0) 9 0.181722D+01 0.259407 0.597308 Vib (V=0) 10 0.168343D+01 0.226194 0.520831 Vib (V=0) 11 0.139012D+01 0.143052 0.329389 Vib (V=0) 12 0.137188D+01 0.137315 0.316179 Vib (V=0) 13 0.126725D+01 0.102863 0.236850 Vib (V=0) 14 0.115778D+01 0.063626 0.146505 Vib (V=0) 15 0.115315D+01 0.061885 0.142496 Vib (V=0) 16 0.110082D+01 0.041714 0.096051 Vib (V=0) 17 0.109687D+01 0.040154 0.092459 Vib (V=0) 18 0.105403D+01 0.022851 0.052617 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.262883D+07 6.419762 14.782048 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000003427 2 13 0.000000000 0.000000000 0.000000986 3 17 0.000000094 0.000000000 -0.000001953 4 17 -0.000000094 0.000000000 -0.000001953 5 17 0.000000000 -0.000001942 -0.000000922 6 17 0.000000000 0.000001942 -0.000000922 7 35 0.000000000 -0.000000025 0.000000668 8 35 0.000000000 0.000000025 0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003427 RMS 0.000001127 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 --- 0.00059 0.00477 0.01084 0.01708 0.01734 Eigenvalues --- 0.01847 0.02290 0.03052 0.03873 0.05478 Eigenvalues --- 0.08326 0.11705 0.13870 0.19237 0.22894 Eigenvalues --- 0.29123 0.32721 0.42303 Angle between quadratic step and forces= 58.96 degrees. ClnCor: largest displacement from symmetrization is 2.22D-11 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.01D-28 for atom 1. TrRot= 0.000000 0.000000 -0.000004 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 4.23686 0.00000 0.00000 0.00000 0.00000 4.23685 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -1.89690 0.00000 0.00000 0.00001 0.00000 -1.89689 X3 3.07547 0.00000 0.00000 0.00000 0.00000 3.07548 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 1.17634 0.00000 0.00000 -0.00002 -0.00003 1.17631 X4 -3.07547 0.00000 0.00000 0.00000 0.00000 -3.07548 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 1.17634 0.00000 0.00000 -0.00002 -0.00003 1.17631 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 3.45411 0.00000 0.00000 -0.00001 -0.00001 3.45410 Z5 6.16190 0.00000 0.00000 -0.00001 -0.00001 6.16189 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -3.45411 0.00000 0.00000 0.00001 0.00001 -3.45410 Z6 6.16190 0.00000 0.00000 -0.00001 -0.00001 6.16189 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 3.75364 0.00000 0.00000 0.00002 0.00002 3.75366 Z7 -3.99885 0.00000 0.00000 0.00004 0.00004 -3.99882 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -3.75364 0.00000 0.00000 -0.00002 -0.00002 -3.75366 Z8 -3.99885 0.00000 0.00000 0.00004 0.00004 -3.99882 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-1.008098D-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.,0.,2.242049\Al,0.,0.,-1.0 03794\Cl,1.62747,0.,0.622492\Cl,-1.62747,0.,0.622492\Cl,0.,1.827837,3. 260738\Cl,0.,-1.827837,3.260738\Br,0.,1.986341,-2.116101\Br,0.,-1.9863 41,-2.116101\\Version=ES64L-G09RevD.01\State=1-A1\HF=-2352.4163437\RMS D=7.143e-09\RMSF=1.127e-06\ZeroPoint=0.0100187\Thermal=0.0225687\Dipol e=0.,0.,0.0750803\DipoleDeriv=1.3343325,0.,0.,0.,1.8830303,0.,0.,0.,2. 3082948,1.275403,0.,0.,0.,1.8960478,0.,0.,0.,2.2352943,-0.702561,0.,-0 .0318091,0.,-0.3142857,0.,-0.0290504,0.,-1.1480744,-0.702561,0.,0.0318 091,0.,-0.3142857,0.,0.0290504,0.,-1.1480744,-0.319958,0.,0.,0.,-0.795 5205,-0.3346729,0.,-0.2328919,-0.6030247,-0.319958,0.,0.,0.,-0.7955205 ,0.3346729,0.,0.2328919,-0.6030247,-0.2823488,0.,0.,0.,-0.7797329,0.28 70867,0.,0.2142357,-0.5206954,-0.2823488,0.,0.,0.,-0.7797329,-0.287086 7,0.,-0.2142357,-0.5206954\Polar=78.1805213,0.,119.6053735,0.,0.,116.9 592138\PG=C02V [C2(Al1Al1),SGV(Br2Cl2),SGV'(Cl2)]\NImag=0\\0.08125953, 0.,0.26690808,0.,0.,0.16595796,0.03627613,0.,0.,0.07698406,0.,0.005650 07,0.,0.,0.21090799,0.,0.,-0.02302608,0.,0.,0.14601214,-0.04530110,0., 0.02471882,-0.04423951,0.,-0.02409884,0.10630784,0.,-0.00926787,0.,0., -0.00933858,0.,0.,0.01662730,0.01362075,0.,-0.02937718,-0.01483111,0., -0.02985129,-0.00098469,0.,0.06990434,-0.04530110,0.,-0.02471882,-0.04 423951,0.,0.02409884,-0.02060452,0.,0.00040396,0.10630784,0.,-0.009267 87,0.,0.,-0.00933858,0.,0.,0.00386633,0.,0.,0.01662730,-0.01362075,0., -0.02937718,0.01483111,0.,-0.02985129,-0.00040396,0.,0.00774352,0.0009 8469,0.,0.06990434,-0.00949334,0.,0.,-0.00461754,0.,0.,0.00102288,0.00 286468,0.00557144,0.00102288,-0.00286468,-0.00557144,0.00812025,0.,-0. 12566258,-0.06158509,0.,-0.00145109,0.00266778,0.00075807,-0.00049997, -0.00422156,-0.00075807,-0.00049997,-0.00422156,0.,0.13531492,0.,-0.06 362238,-0.04478237,0.,-0.00000279,0.00319085,0.00238286,-0.00431743,-0 .00500651,-0.00238286,-0.00431743,-0.00500651,0.,0.07030754,0.05043444 ,-0.00949334,0.,0.,-0.00461754,0.,0.,0.00102288,-0.00286468,0.00557144 ,0.00102288,0.00286468,-0.00557144,0.00286341,0.,0.,0.00812025,0.,-0.1 2566258,0.06158509,0.,-0.00145109,-0.00266778,-0.00075807,-0.00049997, 0.00422156,0.00075807,-0.00049997,0.00422156,0.,-0.00805438,0.00199397 ,0.,0.13531492,0.,0.06362238,-0.04478237,0.,0.00000279,0.00319085,0.00 238286,0.00431743,-0.00500651,-0.00238286,0.00431743,-0.00500651,0.,-0 .00199397,0.00235906,0.,-0.07030754,0.05043444,-0.00397339,0.,0.,-0.00 777305,0.,0.,0.00089576,0.00259637,-0.00467590,0.00089576,-0.00259637, 0.00467590,0.00047681,0.,0.,0.00060466,0.,0.,0.00663058,0.,-0.00134863 ,-0.00238925,0.,-0.09748936,0.04765496,0.00060173,-0.00044362,0.003487 49,-0.00060174,-0.00044362,0.00348749,0.,0.00093767,0.00048092,0.,-0.0 0008460,0.00052240,0.,0.10516121,0.,0.00000082,0.00269362,0.,0.0484476 3,-0.03483260,-0.00199852,0.00396169,-0.00420319,0.00199852,0.00396169 ,-0.00420319,0.,-0.00044834,-0.00059975,0.,0.00050481,-0.00058922,0.,- 0.05483617,0.03997523,-0.00397339,0.,0.,-0.00777305,0.,0.,0.00089576,- 0.00259637,-0.00467590,0.00089576,0.00259637,0.00467590,0.00060466,0., 0.,0.00047681,0.,0.,0.00224286,0.,0.,0.00663058,0.,-0.00134863,0.00238 925,0.,-0.09748937,-0.04765496,-0.00060174,-0.00044362,-0.00348749,0.0 0060173,-0.00044362,-0.00348749,0.,-0.00008460,-0.00052240,0.,0.000937 67,-0.00048092,0.,-0.00628905,-0.00159214,0.,0.10516121,0.,-0.00000082 ,0.00269362,0.,-0.04844763,-0.03483260,-0.00199852,-0.00396169,-0.0042 0319,0.00199852,-0.00396169,-0.00420319,0.,-0.00050481,-0.00058922,0., 0.00044834,-0.00059975,0.,0.00159214,0.00175909,0.,0.05483617,0.039975 23\\0.,0.,-0.00000343,0.,0.,-0.00000099,-0.00000009,0.,0.00000195,0.00 000009,0.,0.00000195,0.,0.00000194,0.00000092,0.,-0.00000194,0.0000009 2,0.,0.00000002,-0.00000067,0.,-0.00000002,-0.00000067\\\@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 2 minutes 20.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Feb 7 17:14:15 2015.