Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83830/Gau-15637.inp" -scrdir="/home/scan-user-1/run/83830/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15638. 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 20-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5780323.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; ---------------- freq -br-up-down ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0.94633 -1.31852 0. Al -0.9459 1.31834 0. Br 0.00051 3.38686 0. Br -0.00143 -3.38627 0. Cl -3.02436 1.06612 0. Cl 0.00051 0.00014 1.62741 Cl 0.00051 0.00014 -1.62741 Cl 3.02491 -1.06749 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 0.946330 -1.318518 0.000000 2 13 0 -0.945904 1.318341 0.000000 3 35 0 0.000511 3.386861 0.000000 4 35 0 -0.001430 -3.386271 0.000000 5 17 0 -3.024364 1.066122 0.000000 6 17 0 0.000511 0.000143 1.627410 7 17 0 0.000511 0.000143 -1.627410 8 17 0 3.024906 -1.067487 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245547 0.000000 3 Br 4.799496 2.274748 0.000000 4 Br 2.274610 4.798479 6.773132 0.000000 5 Cl 4.631730 2.093707 3.812571 5.381629 0.000000 6 Cl 2.298239 2.298219 3.757436 3.757162 3.596477 7 Cl 2.298239 2.298219 3.757436 3.757162 3.596477 8 Cl 2.093680 4.632441 5.384067 3.812541 6.414511 6 7 8 6 Cl 0.000000 7 Cl 3.254820 0.000000 8 Cl 3.596563 3.596563 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.946330 -1.318518 0.000000 2 13 0 -0.945904 1.318341 0.000000 3 35 0 0.000511 3.386861 0.000000 4 35 0 -0.001430 -3.386271 0.000000 5 17 0 -3.024364 1.066122 0.000000 6 17 0 0.000511 0.000143 1.627410 7 17 0 0.000511 0.000143 -1.627410 8 17 0 3.024906 -1.067487 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236272 0.2264456 0.1891586 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 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9348619387 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= 7 SFac= 1.31D+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. 2 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= 7.62D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 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 (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=45328820. 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) = -2352.41631610 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 2 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=45260458. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 1.58D-14 4.17D-09 XBig12= 1.01D+02 3.23D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.58D-14 4.17D-09 XBig12= 8.81D+00 8.52D-01. 24 vectors produced by pass 2 Test12= 1.58D-14 4.17D-09 XBig12= 1.70D-01 1.16D-01. 24 vectors produced by pass 3 Test12= 1.58D-14 4.17D-09 XBig12= 5.02D-03 1.60D-02. 24 vectors produced by pass 4 Test12= 1.58D-14 4.17D-09 XBig12= 6.45D-06 6.00D-04. 23 vectors produced by pass 5 Test12= 1.58D-14 4.17D-09 XBig12= 1.36D-08 2.93D-05. 6 vectors produced by pass 6 Test12= 1.58D-14 4.17D-09 XBig12= 1.47D-11 8.23D-07. 3 vectors produced by pass 7 Test12= 1.58D-14 4.17D-09 XBig12= 1.58D-14 3.34D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 152 with 24 vectors. Isotropic polarizability for W= 0.000000 104.85 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 (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.59181-101.59179-101.53725-101.53724 -56.16347 Alpha occ. eigenvalues -- -56.16346 -9.52754 -9.52748 -9.47102 -9.47100 Alpha occ. eigenvalues -- -7.28551 -7.28549 -7.28463 -7.28462 -7.28120 Alpha occ. eigenvalues -- -7.28117 -7.23064 -7.23063 -7.22598 -7.22596 Alpha occ. eigenvalues -- -7.22576 -7.22575 -4.25131 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91063 -0.88774 -0.83731 -0.83557 -0.78030 Alpha occ. eigenvalues -- -0.77929 -0.51121 -0.50844 -0.46391 -0.43349 Alpha occ. eigenvalues -- -0.42999 -0.41234 -0.40894 -0.40139 -0.38860 Alpha occ. eigenvalues -- -0.37178 -0.35667 -0.35274 -0.34934 -0.34827 Alpha occ. eigenvalues -- -0.32583 -0.32052 -0.32036 -0.31844 Alpha virt. eigenvalues -- -0.06385 -0.04770 -0.03206 0.01407 0.01977 Alpha virt. eigenvalues -- 0.02805 0.03041 0.05050 0.08435 0.11545 Alpha virt. eigenvalues -- 0.13243 0.14620 0.15187 0.16966 0.18323 Alpha virt. eigenvalues -- 0.19610 0.27903 0.32940 0.33019 0.33245 Alpha virt. eigenvalues -- 0.33677 0.35196 0.37261 0.37425 0.37832 Alpha virt. eigenvalues -- 0.41237 0.43372 0.44139 0.47423 0.47872 Alpha virt. eigenvalues -- 0.49367 0.52525 0.53265 0.53313 0.53581 Alpha virt. eigenvalues -- 0.54348 0.55210 0.55376 0.58853 0.61789 Alpha virt. eigenvalues -- 0.61942 0.63474 0.63956 0.64573 0.64674 Alpha virt. eigenvalues -- 0.67044 0.68869 0.74327 0.79835 0.80542 Alpha virt. eigenvalues -- 0.81852 0.84458 0.84681 0.84804 0.85496 Alpha virt. eigenvalues -- 0.85650 0.86736 0.89812 0.95096 0.95466 Alpha virt. eigenvalues -- 0.96894 0.97992 1.05152 1.06562 1.09200 Alpha virt. eigenvalues -- 1.14459 1.25526 1.25849 19.29840 19.41017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291243 -0.044287 -0.001684 0.448376 -0.004649 0.199118 2 Al -0.044287 11.291246 0.448347 -0.001674 0.419926 0.199114 3 Br -0.001684 0.448347 6.756564 -0.000003 -0.017318 -0.018019 4 Br 0.448376 -0.001674 -0.000003 6.756482 0.000002 -0.018029 5 Cl -0.004649 0.419926 -0.017318 0.000002 16.822895 -0.018498 6 Cl 0.199118 0.199114 -0.018019 -0.018029 -0.018498 16.883979 7 Cl 0.199118 0.199114 -0.018019 -0.018029 -0.018498 -0.050007 8 Cl 0.419942 -0.004649 0.000002 -0.017318 -0.000003 -0.018494 7 8 1 Al 0.199118 0.419942 2 Al 0.199114 -0.004649 3 Br -0.018019 0.000002 4 Br -0.018029 -0.017318 5 Cl -0.018498 -0.000003 6 Cl -0.050007 -0.018494 7 Cl 16.883979 -0.018494 8 Cl -0.018494 16.822841 Mulliken charges: 1 1 Al 0.492824 2 Al 0.492862 3 Br -0.149869 4 Br -0.149806 5 Cl -0.183856 6 Cl -0.159164 7 Cl -0.159164 8 Cl -0.183826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492824 2 Al 0.492862 3 Br -0.149869 4 Br -0.149806 5 Cl -0.183856 6 Cl -0.159164 7 Cl -0.159164 8 Cl -0.183826 APT charges: 1 1 Al 1.822801 2 Al 1.822783 3 Br -0.519475 4 Br -0.519452 5 Cl -0.580643 6 Cl -0.722681 7 Cl -0.722681 8 Cl -0.580653 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822801 2 Al 1.822783 3 Br -0.519475 4 Br -0.519452 5 Cl -0.580643 6 Cl -0.722681 7 Cl -0.722681 8 Cl -0.580653 Electronic spatial extent (au): = 2637.0473 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0013 Y= -0.0003 Z= 0.0000 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.8523 YY= -116.6782 ZZ= -102.9078 XY= 0.8453 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3729 YY= -5.1987 ZZ= 8.5716 XY= 0.8453 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0353 YYY= 0.0055 ZZZ= 0.0000 XYY= -0.0094 XXY= 0.0088 XXZ= 0.0000 XZZ= -0.0092 YZZ= 0.0054 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1718.9606 YYYY= -2782.1161 ZZZZ= -521.4500 XXXY= 371.1333 XXXZ= 0.0000 YYYX= 363.3566 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -735.8044 XXZZ= -364.0360 YYZZ= -530.6707 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 103.7647 N-N= 8.239348619387D+02 E-N=-7.231297661407D+03 KE= 2.329924365379D+03 Symmetry A' KE= 1.735906745413D+03 Symmetry A" KE= 5.940176199656D+02 Exact polarizability: 109.418 3.629 126.947 0.000 0.000 78.173 Approx polarizability: 149.262 17.834 165.627 0.000 0.000 111.065 2 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 --- 0.0034 0.0034 0.0035 1.8920 1.9704 3.9624 Low frequencies --- 18.0988 49.0858 72.9223 Diagonal vibrational polarizability: 77.2248090 94.1441895 41.3238698 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 18.0988 49.0858 72.9222 Red. masses -- 43.7911 46.9520 52.2117 Frc consts -- 0.0085 0.0667 0.1636 IR Inten -- 0.4729 0.0714 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.13 0.04 0.00 0.00 0.00 -0.16 -0.10 -0.22 0.00 2 13 -0.13 0.04 0.00 0.00 0.00 -0.16 0.10 0.22 0.00 3 35 0.28 -0.15 0.00 0.00 0.00 0.38 -0.23 0.39 0.00 4 35 0.28 -0.15 0.00 0.00 0.00 0.38 0.23 -0.39 0.00 5 17 -0.18 0.44 0.00 0.00 0.00 -0.55 0.06 0.48 0.00 6 17 -0.36 -0.13 0.00 0.00 0.00 -0.17 0.00 0.00 -0.07 7 17 -0.36 -0.13 0.00 0.00 0.00 -0.17 0.00 0.00 0.07 8 17 -0.18 0.44 0.00 0.00 0.00 -0.55 -0.06 -0.48 0.00 4 5 6 A' A" A" Frequencies -- 105.0375 109.6125 117.2929 Red. masses -- 39.5391 36.5406 34.6989 Frc consts -- 0.2570 0.2587 0.2813 IR Inten -- 0.0000 0.0001 8.6776 Atom AN X Y Z X Y Z X Y Z 1 13 -0.27 -0.12 0.00 0.00 0.00 -0.11 0.00 0.00 -0.33 2 13 0.27 0.12 0.00 0.00 0.00 0.11 0.00 0.00 -0.33 3 35 0.09 0.24 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 4 35 -0.09 -0.24 0.00 0.00 0.00 0.14 0.00 0.00 0.13 5 17 0.34 -0.48 0.00 0.00 0.00 0.22 0.00 0.00 0.42 6 17 0.00 0.00 0.04 -0.46 -0.45 0.00 0.00 0.00 -0.45 7 17 0.00 0.00 -0.04 0.46 0.45 0.00 0.00 0.00 -0.45 8 17 -0.34 0.47 0.00 0.00 0.00 -0.22 0.00 0.00 0.41 7 8 9 A' A" A' Frequencies -- 119.8199 156.8873 159.7049 Red. masses -- 37.6730 31.2872 39.3953 Frc consts -- 0.3187 0.4537 0.5920 IR Inten -- 12.7624 0.0000 6.3227 Atom AN X Y Z X Y Z X Y Z 1 13 0.24 -0.20 0.00 0.00 0.00 0.52 0.17 0.07 0.00 2 13 0.24 -0.20 0.00 0.00 0.00 -0.52 0.17 0.07 0.00 3 35 -0.22 -0.01 0.00 0.00 0.00 0.09 0.03 0.24 0.00 4 35 -0.22 -0.01 0.00 0.00 0.00 -0.09 0.03 0.24 0.00 5 17 0.17 0.47 0.00 0.00 0.00 0.27 0.22 -0.20 0.00 6 17 0.14 -0.29 0.00 -0.28 0.26 0.00 -0.42 -0.39 0.00 7 17 0.14 -0.29 0.00 0.28 -0.26 0.00 -0.42 -0.39 0.00 8 17 0.17 0.47 0.00 0.00 0.00 -0.27 0.22 -0.20 0.00 10 11 12 A' A" A' Frequencies -- 191.7258 263.4321 279.9261 Red. masses -- 36.5379 31.0214 37.8672 Frc consts -- 0.7913 1.2684 1.7482 IR Inten -- 0.0000 0.0000 29.1248 Atom AN X Y Z X Y Z X Y Z 1 13 -0.36 0.23 0.00 0.00 0.00 0.50 -0.21 -0.01 0.00 2 13 0.36 -0.23 0.00 0.00 0.00 -0.50 -0.21 -0.01 0.00 3 35 -0.15 -0.17 0.00 0.00 0.00 -0.01 0.09 0.18 0.00 4 35 0.15 0.17 0.00 0.00 0.00 0.01 0.09 0.18 0.00 5 17 0.41 0.17 0.00 0.00 0.00 -0.04 -0.38 -0.02 0.00 6 17 0.00 0.00 0.27 0.29 -0.40 0.00 0.35 -0.38 0.00 7 17 0.00 0.00 -0.27 -0.29 0.40 0.00 0.35 -0.38 0.00 8 17 -0.41 -0.17 0.00 0.00 0.00 0.04 -0.38 -0.02 0.00 13 14 15 A' A" A' Frequencies -- 307.7314 412.7363 421.0148 Red. masses -- 36.4769 29.3587 30.1915 Frc consts -- 2.0352 2.9467 3.1530 IR Inten -- 0.0000 149.0870 438.3491 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 0.12 0.00 0.00 0.00 0.59 -0.17 0.62 0.00 2 13 -0.08 -0.12 0.00 0.00 0.00 0.59 -0.17 0.62 0.00 3 35 0.06 0.13 0.00 0.00 0.00 -0.02 -0.06 -0.13 0.00 4 35 -0.06 -0.13 0.00 0.00 0.00 -0.02 -0.06 -0.13 0.00 5 17 -0.24 0.00 0.00 0.00 0.00 -0.04 0.16 0.00 0.00 6 17 0.00 0.00 0.63 0.00 0.00 -0.38 0.10 -0.18 0.00 7 17 0.00 0.00 -0.63 0.00 0.00 -0.38 0.10 -0.18 0.00 8 17 0.24 0.00 0.00 0.00 0.00 -0.04 0.16 0.00 0.00 16 17 18 A' A' A' Frequencies -- 459.2017 574.2757 579.1454 Red. masses -- 29.6322 29.3890 29.3558 Frc consts -- 3.6815 5.7105 5.8012 IR Inten -- 0.0001 0.0150 316.1646 Atom AN X Y Z X Y Z X Y Z 1 13 -0.13 0.65 0.00 0.58 0.16 0.00 0.57 0.24 0.00 2 13 0.13 -0.65 0.00 -0.59 -0.16 0.00 0.56 0.23 0.00 3 35 0.05 0.13 0.00 0.03 0.05 0.00 -0.03 -0.06 0.00 4 35 -0.05 -0.13 0.00 -0.03 -0.05 0.00 -0.03 -0.06 0.00 5 17 -0.09 0.01 0.00 0.36 0.04 0.00 -0.34 -0.05 0.00 6 17 0.00 0.00 -0.19 0.00 0.00 0.03 -0.02 0.00 0.00 7 17 0.00 0.00 0.19 0.00 0.00 -0.03 -0.02 0.00 0.00 8 17 0.09 -0.01 0.00 -0.36 -0.04 0.00 -0.35 -0.05 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 -- 2893.942587969.866869540.89099 X -0.21047 0.97760 0.00000 Y 0.97760 0.21047 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02993 0.01087 0.00908 Rotational constants (GHZ): 0.62363 0.22645 0.18916 Zero-point vibrational energy 26303.8 (Joules/Mol) 6.28676 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.04 70.62 104.92 151.13 157.71 (Kelvin) 168.76 172.39 225.73 229.78 275.85 379.02 402.75 442.76 593.83 605.75 660.69 826.25 833.26 Zero-point correction= 0.010019 (Hartree/Particle) Thermal correction to Energy= 0.022566 Thermal correction to Enthalpy= 0.023510 Thermal correction to Gibbs Free Energy= -0.034132 Sum of electronic and zero-point Energies= -2352.406298 Sum of electronic and thermal Energies= -2352.393751 Sum of electronic and thermal Enthalpies= -2352.392806 Sum of electronic and thermal Free Energies= -2352.450448 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.160 36.765 121.317 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.753 Vibrational 12.383 30.804 44.097 Vibration 1 0.593 1.986 6.833 Vibration 2 0.595 1.978 4.854 Vibration 3 0.599 1.967 4.073 Vibration 4 0.605 1.945 3.359 Vibration 5 0.606 1.942 3.276 Vibration 6 0.608 1.935 3.145 Vibration 7 0.609 1.933 3.103 Vibration 8 0.621 1.895 2.587 Vibration 9 0.622 1.892 2.553 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.740 1.639 Vibration 12 0.680 1.711 1.534 Vibration 13 0.698 1.659 1.375 Vibration 14 0.777 1.443 0.917 Vibration 15 0.784 1.425 0.889 Vibration 16 0.817 1.341 0.768 Vibration 17 0.931 1.087 0.496 Vibration 18 0.936 1.076 0.487 Q Log10(Q) Ln(Q) Total Bot 0.500668D+16 15.699549 36.149548 Total V=0 0.203128D+21 20.307769 46.760367 Vib (Bot) 0.363723D+01 0.560770 1.291221 Vib (Bot) 1 0.114460D+02 1.058655 2.437643 Vib (Bot) 2 0.421184D+01 0.624471 1.437899 Vib (Bot) 3 0.282711D+01 0.451343 1.039257 Vib (Bot) 4 0.195190D+01 0.290458 0.668805 Vib (Bot) 5 0.186866D+01 0.271531 0.625222 Vib (Bot) 6 0.174336D+01 0.241388 0.555817 Vib (Bot) 7 0.170561D+01 0.231880 0.533923 Vib (Bot) 8 0.128983D+01 0.110531 0.254507 Vib (Bot) 9 0.126598D+01 0.102428 0.235850 Vib (Bot) 10 0.104323D+01 0.018380 0.042322 Vib (Bot) 11 0.736061D+00 -0.133086 -0.306442 Vib (Bot) 12 0.686857D+00 -0.163133 -0.375629 Vib (Bot) 13 0.615281D+00 -0.210927 -0.485677 Vib (Bot) 14 0.427778D+00 -0.368782 -0.849152 Vib (Bot) 15 0.416739D+00 -0.380136 -0.875296 Vib (Bot) 16 0.370644D+00 -0.431043 -0.992513 Vib (Bot) 17 0.266866D+00 -0.573706 -1.321007 Vib (Bot) 18 0.263341D+00 -0.579482 -1.334307 Vib (V=0) 0.147567D+06 5.168990 11.902040 Vib (V=0) 1 0.119569D+02 1.077620 2.481312 Vib (V=0) 2 0.474141D+01 0.675907 1.556335 Vib (V=0) 3 0.337099D+01 0.527757 1.215206 Vib (V=0) 4 0.251493D+01 0.400525 0.922243 Vib (V=0) 5 0.243440D+01 0.386392 0.889700 Vib (V=0) 6 0.231365D+01 0.364297 0.838826 Vib (V=0) 7 0.227739D+01 0.357437 0.823029 Vib (V=0) 8 0.188335D+01 0.274931 0.633051 Vib (V=0) 9 0.186115D+01 0.269780 0.621192 Vib (V=0) 10 0.165686D+01 0.219286 0.504926 Vib (V=0) 11 0.138982D+01 0.142960 0.329177 Vib (V=0) 12 0.134957D+01 0.130196 0.299788 Vib (V=0) 13 0.129282D+01 0.111539 0.256829 Vib (V=0) 14 0.115802D+01 0.063717 0.146714 Vib (V=0) 15 0.115090D+01 0.061038 0.140544 Vib (V=0) 16 0.112240D+01 0.050146 0.115466 Vib (V=0) 17 0.106676D+01 0.028067 0.064627 Vib (V=0) 18 0.106511D+01 0.027394 0.063077 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.531021D+07 6.725111 15.485141 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000014361 -0.000011153 0.000000000 2 13 0.000013505 0.000040207 0.000000000 3 35 -0.000013536 -0.000020778 0.000000000 4 35 0.000003811 -0.000015194 0.000000000 5 17 -0.000010734 -0.000011472 0.000000000 6 17 0.000002310 0.000002257 0.000019559 7 17 0.000002310 0.000002257 -0.000019559 8 17 0.000016695 0.000013877 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040207 RMS 0.000013684 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 0.00476 0.01079 0.01696 0.01726 Eigenvalues --- 0.01926 0.02250 0.02973 0.03873 0.05389 Eigenvalues --- 0.08333 0.11737 0.13751 0.19219 0.23278 Eigenvalues --- 0.26913 0.38061 0.38879 Angle between quadratic step and forces= 79.43 degrees. ClnCor: largest displacement from symmetrization is 3.20D-11 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= -0.000109 0.000072 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 1.78830 -0.00001 0.00000 -0.00031 -0.00042 1.78789 Y1 -2.49164 -0.00001 0.00000 -0.00034 -0.00027 -2.49190 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -1.78750 0.00001 0.00000 0.00023 0.00012 -1.78738 Y2 2.49130 0.00004 0.00000 0.00021 0.00029 2.49159 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00097 -0.00001 0.00000 0.00118 0.00107 0.00203 Y3 6.40024 -0.00002 0.00000 -0.00044 -0.00037 6.39987 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -0.00270 0.00000 0.00000 0.00128 0.00118 -0.00153 Y4 -6.39912 -0.00002 0.00000 -0.00113 -0.00106 -6.40019 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -5.71522 -0.00001 0.00000 0.00008 -0.00002 -5.71524 Y5 2.01468 -0.00001 0.00000 0.00084 0.00091 2.01559 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.00097 0.00000 0.00000 -0.00060 -0.00071 0.00025 Y6 0.00027 0.00000 0.00000 -0.00050 -0.00043 -0.00016 Z6 3.07536 0.00002 0.00000 0.00013 0.00013 3.07549 X7 0.00097 0.00000 0.00000 -0.00060 -0.00071 0.00025 Y7 0.00027 0.00000 0.00000 -0.00050 -0.00043 -0.00016 Z7 -3.07536 -0.00002 0.00000 -0.00013 -0.00013 -3.07549 X8 5.71624 0.00002 0.00000 -0.00038 -0.00049 5.71575 Y8 -2.01726 0.00001 0.00000 0.00128 0.00136 -2.01590 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001356 0.001800 YES RMS Displacement 0.000593 0.001200 YES Predicted change in Energy=-1.805357D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-10-1\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\20-Nov-2013 \0\\# freq b3lyp/gen geom=connectivity gfinput pseudo=read\\freq -br-u p-down\\0,1\Al,0.94633,-1.318518,0.\Al,-0.945904,1.318341,0.\Br,0.0005 11,3.386861,0.\Br,-0.00143,-3.386271,0.\Cl,-3.024364,1.066122,0.\Cl,0. 000511,0.000143,1.62741\Cl,0.000511,0.000143,-1.62741\Cl,3.024906,-1.0 67487,0.\\Version=ES64L-G09RevD.01\State=1-A'\HF=-2352.4163161\RMSD=6. 381e-09\RMSF=1.368e-05\ZeroPoint=0.0100186\Thermal=0.0225655\Dipole=0. 0005236,-0.0000992,0.\DipoleDeriv=1.9771481,-0.1898631,0.,-0.143573,2. 1875071,0.,0.,0.,1.3037468,1.9770166,-0.1899968,0.,-0.1435393,2.187575 5,0.,0.,0.,1.3037568,-0.4163676,-0.2161065,0.,-0.1351188,-0.8526967,0. ,0.,0.,-0.2893595,-0.4165832,-0.2163958,0.,-0.1353061,-0.8524366,0.,0. ,0.,-0.2893371,-1.0118553,0.0076613,0.,-0.0824261,-0.4180926,0.,0.,0., -0.3119804,-0.5486872,0.3983638,-0.0000983,0.3610256,-0.9169261,-0.000 061,-0.0001062,-0.0000714,-0.7024284,-0.5486872,0.3983638,0.0000983,0. 3610256,-0.9169261,0.0000609,0.0001062,0.0000714,-0.7024284,-1.0119842 ,0.0079733,0.,-0.082088,-0.4180046,0.,0.,0.,-0.3119699\Polar=109.41788 33,3.629136,126.9465099,0.,0.,78.1725993\PG=CS [SG(Al2Br2Cl2),X(Cl2)]\ NImag=0\\0.22232660,0.03527028,0.17251569,0.,0.,0.07887178,-0.00396117 ,0.01356487,0.,0.22223764,0.01355821,-0.01344472,0.,0.03525899,0.17252 040,0.,0.,0.03627065,0.,0.,0.07888969,-0.00104652,-0.00028476,0.,-0.02 993318,-0.04369773,0.,0.03057797,-0.00272044,0.00253743,0.,-0.04517108 ,-0.10298921,0.,0.04828443,0.11586243,0.,0.,-0.00398913,0.,0.,-0.00796 878,0.,0.,0.00665412,-0.03000044,-0.04377765,0.,-0.00104967,-0.0002834 9,0.,0.00018129,0.00004402,0.,0.03064907,-0.04525086,-0.10298866,0.,-0 .00272261,0.00253693,0.,0.00004465,-0.00082563,0.,0.04837102,0.1158639 7,0.,0.,-0.00796152,0.,0.,-0.00398938,0.,0.,0.00053468,0.,0.,0.0066488 9,0.00128126,-0.00394681,0.,-0.15648140,-0.01990214,0.,-0.00375642,-0. 00260252,0.,0.00043663,0.00117914,0.,0.17119679,-0.00133809,0.00033426 ,0.,-0.01871519,-0.01309159,0.,-0.00615055,-0.00124101,0.,0.00024383,- 0.00009184,0.,0.01828571,0.01276024,0.,0.,-0.00460217,0.,0.,-0.0090480 0,0.,0.,0.00250908,0.,0.,0.00047659,0.,0.,0.00796757,-0.01603708,0.009 49886,0.00823435,-0.01604734,0.00950502,-0.00825089,0.00177071,0.00049 340,-0.00072737,0.00177251,0.00048961,0.00072550,-0.00594559,0.0036004 9,-0.00548477,0.03523527,0.00955829,-0.02294237,-0.01168955,0.00956181 ,-0.02293440,0.01168267,0.00078042,-0.00662583,0.00540655,0.00077582,- 0.00662982,-0.00540916,0.00325632,0.00062457,0.00268867,-0.02535166,0. 05148195,0.01423603,-0.01986583,-0.04477155,-0.01425140,0.01985882,-0. 04477582,-0.00068194,0.00196879,0.00089171,0.00068137,-0.00197149,0.00 089078,-0.00199108,0.00147610,0.00100573,0.00001884,0.00001062,0.10637 207,-0.01603708,0.00949886,-0.00823435,-0.01604734,0.00950502,0.008250 89,0.00177071,0.00049340,0.00072737,0.00177251,0.00048961,-0.00072550, -0.00594559,0.00360049,0.00548477,0.00519306,-0.00183942,-0.00000111,0 .03523527,0.00955829,-0.02294237,0.01168955,0.00956181,-0.02293440,-0. 01168267,0.00078042,-0.00662583,-0.00540655,0.00077582,-0.00662982,0.0 0540916,0.00325632,0.00062457,-0.00268867,-0.00183942,0.00640535,-0.00 000061,-0.02535166,0.05148195,-0.01423603,0.01986583,-0.04477155,0.014 25140,-0.01985882,-0.04477582,0.00068194,-0.00196879,0.00089171,-0.000 68137,0.00197149,0.00089078,0.00199108,-0.00147610,0.00100573,0.000001 11,0.00000061,-0.02061950,-0.00001884,-0.00001062,0.10637207,-0.156525 57,-0.01982367,0.,0.00128246,-0.00394388,0.,0.00043543,0.00117880,0.,- 0.00376190,-0.00260056,0.,-0.00078568,0.00047331,0.,-0.00594154,0.0032 5841,0.00198928,-0.00594154,0.00325841,-0.00198928,0.17123834,-0.01863 568,-0.01306925,0.,-0.00133860,0.00033698,0.,0.00024312,-0.00009235,0. ,-0.00614939,-0.00123514,0.,0.00047398,0.00008079,0.,0.00360370,0.0006 2055,-0.00147640,0.00360370,0.00062055,0.00147640,0.01819918,0.0127378 7,0.,0.,-0.00904651,0.,0.,-0.00460254,0.,0.,0.00047659,0.,0.,0.0025091 8,0.,0.,0.00068547,0.00548323,-0.00269042,0.00100658,-0.00548323,0.002 69042,0.00100658,0.,0.,0.00796466\\0.00001436,0.00001115,0.,-0.0000135 1,-0.00004021,0.,0.00001354,0.00002078,0.,-0.00000381,0.00001519,0.,0. 00001073,0.00001147,0.,-0.00000231,-0.00000226,-0.00001956,-0.00000231 ,-0.00000226,0.00001956,-0.00001670,-0.00001388,0.\\\@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 2 minutes 30.3 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 20 13:36:48 2013.