Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73044/Gau-19294.inp -scrdir=/home/scan-user-1/run/73044/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 19295. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 26-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3917952.cx1b/rwf ------------------------------------------------------ # freq b3lyp/gen geom=connectivity gfinput pseudo=read ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------------------- secondisomer631gdpfrequencycalculationafraz ------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al -1.2745 0.52177 -0.19313 Al 1.98554 -0.23841 -0.24201 Cl -1.83942 2.53332 -0.33717 Cl 3.38879 1.30449 -0.41771 Cl 2.56133 -2.25012 -0.19878 Br 0.40954 0.24204 1.61454 Br -2.82228 -1.1448 -0.11775 Cl 0.31296 0.05425 -1.79521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.274497 0.521766 -0.193126 2 13 0 1.985537 -0.238405 -0.242013 3 17 0 -1.839416 2.533319 -0.337167 4 17 0 3.388789 1.304486 -0.417707 5 17 0 2.561328 -2.250123 -0.198779 6 35 0 0.409542 0.242042 1.614536 7 35 0 -2.822278 -1.144800 -0.117751 8 17 0 0.312960 0.054250 -1.795209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347846 0.000000 3 Cl 2.094332 4.724592 0.000000 4 Cl 4.733849 2.092964 5.371280 0.000000 5 Cl 4.732542 2.092944 6.501309 3.656209 0.000000 6 Br 2.486338 2.482209 3.757247 3.759616 3.758880 7 Br 2.275687 4.894086 3.813492 6.683287 5.496501 8 Cl 2.303315 2.301212 3.592268 3.594625 3.593589 6 7 8 6 Br 0.000000 7 Br 3.920307 0.000000 8 Cl 3.416278 3.752506 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.274497 0.521766 -0.193126 2 13 0 1.985537 -0.238405 -0.242013 3 17 0 -1.839416 2.533319 -0.337167 4 17 0 3.388789 1.304486 -0.417707 5 17 0 2.561328 -2.250123 -0.198779 6 35 0 0.409542 0.242042 1.614536 7 35 0 -2.822278 -1.144800 -0.117751 8 17 0 0.312960 0.054250 -1.795209 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550041 0.2691458 0.2381629 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 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 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 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 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 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 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8199855356 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37523829. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41109944 A.U. after 12 cycles Convg = 0.7418D-08 -V/T = 2.0097 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=37079543. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.50D+01 3.05D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.01D+01 6.94D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.44D-01 6.65D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.60D-03 1.31D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 5.49D-06 4.36D-04. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.08D-08 1.65D-05. 4 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.46D-11 5.67D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.92D-14 1.85D-08. Inverted reduced A of dimension 149 with in-core refinement. Isotropic polarizability for W= 0.000000 106.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -101.59197-101.53749-101.53708-101.53698 -56.16140 Alpha occ. eigenvalues -- -56.16106 -9.52764 -9.47126 -9.47084 -9.47076 Alpha occ. eigenvalues -- -7.28576 -7.28468 -7.28131 -7.23090 -7.23048 Alpha occ. eigenvalues -- -7.23040 -7.22620 -7.22600 -7.22580 -7.22571 Alpha occ. eigenvalues -- -7.22559 -7.22551 -4.25042 -4.24904 -2.80435 Alpha occ. eigenvalues -- -2.80359 -2.80322 -2.80232 -2.80175 -2.80028 Alpha occ. eigenvalues -- -0.90104 -0.84317 -0.83838 -0.83121 -0.82859 Alpha occ. eigenvalues -- -0.77972 -0.50589 -0.49659 -0.44597 -0.43211 Alpha occ. eigenvalues -- -0.42671 -0.40575 -0.39825 -0.39202 -0.38527 Alpha occ. eigenvalues -- -0.36605 -0.35884 -0.35621 -0.35052 -0.34867 Alpha occ. eigenvalues -- -0.34403 -0.33880 -0.32220 -0.31884 Alpha virt. eigenvalues -- -0.06710 -0.05432 -0.03098 0.01313 0.01840 Alpha virt. eigenvalues -- 0.02906 0.02972 0.04922 0.08647 0.11694 Alpha virt. eigenvalues -- 0.13434 0.14710 0.15640 0.17578 0.18226 Alpha virt. eigenvalues -- 0.20601 0.29663 0.32481 0.33239 0.33570 Alpha virt. eigenvalues -- 0.33705 0.34491 0.36734 0.39390 0.39702 Alpha virt. eigenvalues -- 0.43021 0.43556 0.44021 0.46708 0.47135 Alpha virt. eigenvalues -- 0.49452 0.50941 0.51698 0.53547 0.53894 Alpha virt. eigenvalues -- 0.56053 0.57060 0.58873 0.59651 0.60949 Alpha virt. eigenvalues -- 0.61462 0.62796 0.64016 0.64573 0.65286 Alpha virt. eigenvalues -- 0.66665 0.68793 0.74487 0.81034 0.82830 Alpha virt. eigenvalues -- 0.83893 0.85056 0.85181 0.85418 0.85528 Alpha virt. eigenvalues -- 0.85964 0.87226 0.91796 0.92490 0.93951 Alpha virt. eigenvalues -- 0.96243 0.97546 1.00933 1.05252 1.09475 Alpha virt. eigenvalues -- 1.23095 1.24788 1.27599 19.27187 19.58426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.308545 -0.041196 0.413485 -0.004093 -0.004022 0.216798 2 Al -0.041196 11.287628 -0.004827 0.418383 0.417743 0.220302 3 Cl 0.413485 -0.004827 16.829458 0.000043 -0.000002 -0.017853 4 Cl -0.004093 0.418383 0.000043 16.823017 -0.017311 -0.017777 5 Cl -0.004022 0.417743 -0.000002 -0.017311 16.822955 -0.017891 6 Br 0.216798 0.220302 -0.017853 -0.017777 -0.017891 6.802543 7 Br 0.443719 -0.002384 -0.017211 -0.000002 0.000021 -0.017962 8 Cl 0.191403 0.196560 -0.018471 -0.018328 -0.018468 -0.048789 7 8 1 Al 0.443719 0.191403 2 Al -0.002384 0.196560 3 Cl -0.017211 -0.018471 4 Cl -0.000002 -0.018328 5 Cl 0.000021 -0.018468 6 Br -0.017962 -0.048789 7 Br 6.761961 -0.018350 8 Cl -0.018350 16.896854 Mulliken atomic charges: 1 1 Al 0.475361 2 Al 0.507791 3 Cl -0.184622 4 Cl -0.183933 5 Cl -0.183026 6 Br -0.119371 7 Br -0.149791 8 Cl -0.162410 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.475361 2 Al 0.507791 3 Cl -0.184622 4 Cl -0.183933 5 Cl -0.183026 6 Br -0.119371 7 Br -0.149791 8 Cl -0.162410 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Al 1.824343 2 Al 1.845842 3 Cl -0.589970 4 Cl -0.582294 5 Cl -0.578811 6 Br -0.673058 7 Br -0.524746 8 Cl -0.721306 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.824343 2 Al 1.845842 3 Cl -0.589970 4 Cl -0.582294 5 Cl -0.578811 6 Br -0.673058 7 Br -0.524746 8 Cl -0.721306 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3152.3846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1131 Y= 0.0673 Z= -0.0435 Tot= 0.1386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2283 YY= -114.3330 ZZ= -103.5557 XY= 0.2115 XZ= 0.3043 YZ= 0.5662 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8559 YY= -2.9607 ZZ= 7.8166 XY= 0.2115 XZ= 0.3043 YZ= 0.5662 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.4057 YYY= -34.6095 ZZZ= 48.6390 XYY= -30.2221 XXY= -11.2546 XXZ= 21.1855 XZZ= -26.3925 YZZ= -10.2214 YYZ= 19.2203 XYZ= -0.1727 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.0713 YYYY= -1300.6820 ZZZZ= -635.7228 XXXY= 117.5486 XXXZ= 41.7116 YYYX= 138.7905 YYYZ= 17.5570 ZZZX= 32.4166 ZZZY= 18.7649 XXYY= -733.8989 XXZZ= -583.4197 YYZZ= -327.4013 XXYZ= 8.2421 YYXZ= 10.7558 ZZXY= 33.8553 N-N= 7.908199855356D+02 E-N=-7.165695050699D+03 KE= 2.329887251856D+03 Exact polarizability: 123.041 2.395 110.444 -0.783 -1.204 84.626 Approx polarizability: 152.633 8.943 156.799 -0.688 -1.663 122.565 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2899 0.0028 0.0034 0.0037 1.2461 3.3246 Low frequencies --- 17.1615 55.9533 80.0563 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 -- 17.1579 55.9531 80.0562 Red. masses -- 42.7376 41.0683 42.8211 Frc consts -- 0.0074 0.0758 0.1617 IR Inten -- 0.3972 0.0397 0.1257 Atom AN X Y Z X Y Z X Y Z 1 13 0.03 -0.07 -0.02 -0.01 -0.02 0.14 0.10 0.15 -0.03 2 13 0.06 0.03 0.00 -0.01 -0.01 0.01 -0.25 -0.03 -0.01 3 17 0.37 0.02 -0.10 0.01 0.01 0.52 0.46 0.25 -0.06 4 17 -0.30 0.35 -0.05 -0.05 -0.03 -0.56 -0.49 0.17 -0.12 5 17 0.52 0.17 0.04 0.02 0.01 0.47 -0.35 -0.05 0.06 6 35 -0.02 -0.26 0.01 0.09 0.08 0.07 -0.13 -0.10 0.09 7 35 -0.26 0.20 0.04 -0.04 -0.02 -0.35 0.39 -0.10 0.02 8 17 -0.03 -0.38 0.02 -0.09 -0.11 0.09 -0.10 -0.02 -0.11 4 5 6 A A A Frequencies -- 92.2246 106.8449 109.6484 Red. masses -- 44.9920 36.5694 43.3325 Frc consts -- 0.2255 0.2460 0.3070 IR Inten -- 0.5451 0.0145 5.1512 Atom AN X Y Z X Y Z X Y Z 1 13 -0.01 0.13 -0.13 0.02 -0.32 0.00 -0.03 -0.04 -0.27 2 13 0.06 0.07 -0.02 0.06 0.35 -0.02 -0.02 -0.02 -0.14 3 17 -0.25 0.07 -0.09 0.48 -0.20 -0.06 0.19 0.08 0.57 4 17 0.18 -0.07 -0.33 0.27 0.17 -0.07 0.02 -0.01 0.37 5 17 0.08 0.09 0.49 -0.47 0.21 0.07 0.06 0.01 0.26 6 35 -0.16 -0.39 -0.11 0.04 -0.03 0.03 -0.10 0.11 -0.40 7 35 0.07 0.08 0.18 -0.23 -0.14 0.03 0.00 -0.06 0.14 8 17 0.15 0.46 -0.10 0.09 0.18 -0.06 0.00 -0.14 -0.31 7 8 9 A A A Frequencies -- 121.1729 148.9263 154.3163 Red. masses -- 41.4769 35.4361 36.7779 Frc consts -- 0.3588 0.4631 0.5160 IR Inten -- 7.5446 5.1455 6.2849 Atom AN X Y Z X Y Z X Y Z 1 13 0.22 -0.07 -0.01 -0.21 0.14 0.40 0.03 0.13 0.02 2 13 0.08 -0.07 -0.10 -0.15 0.01 -0.39 0.05 0.33 -0.05 3 17 -0.34 -0.24 -0.02 0.09 0.20 -0.26 -0.22 0.07 0.04 4 17 -0.35 0.36 0.21 0.05 -0.11 0.28 0.40 0.06 0.05 5 17 -0.39 -0.20 0.25 0.11 0.10 0.28 -0.29 0.27 -0.03 6 35 0.34 -0.09 -0.07 0.23 -0.07 -0.07 -0.05 -0.16 0.00 7 35 -0.02 0.18 -0.02 -0.02 -0.12 -0.08 0.16 0.10 -0.03 8 17 0.13 -0.02 -0.14 -0.44 0.13 0.03 -0.19 -0.62 0.03 10 11 12 A A A Frequencies -- 185.7723 211.1826 257.2865 Red. masses -- 35.9486 33.2989 39.7098 Frc consts -- 0.7310 0.8750 1.5488 IR Inten -- 0.9037 20.8975 9.6029 Atom AN X Y Z X Y Z X Y Z 1 13 0.30 -0.21 0.02 0.14 -0.07 0.63 -0.13 0.21 -0.10 2 13 -0.39 0.06 -0.25 0.23 -0.09 -0.53 0.18 -0.06 -0.42 3 17 -0.01 -0.36 0.03 0.05 -0.18 -0.01 -0.13 0.40 0.03 4 17 -0.02 -0.30 0.08 0.06 0.17 -0.02 0.11 0.15 0.01 5 17 0.15 0.26 0.04 -0.01 -0.19 0.01 0.02 -0.17 0.03 6 35 -0.05 0.04 0.22 -0.29 0.07 -0.08 0.00 0.01 0.33 7 35 0.07 0.16 0.00 0.05 0.07 -0.01 -0.15 -0.17 0.03 8 17 -0.10 0.05 -0.47 0.15 0.00 0.13 0.28 -0.13 -0.47 13 14 15 A A A Frequencies -- 288.8490 384.4056 423.9605 Red. masses -- 34.0540 29.9369 30.3810 Frc consts -- 1.6740 2.6064 3.2174 IR Inten -- 48.2866 153.5349 274.4205 Atom AN X Y Z X Y Z X Y Z 1 13 0.04 -0.10 -0.30 0.22 0.09 0.56 0.86 0.12 -0.15 2 13 0.38 -0.08 0.07 0.05 0.02 0.59 0.15 -0.05 -0.12 3 17 0.06 -0.14 0.00 -0.04 0.10 -0.05 -0.09 0.19 -0.01 4 17 0.22 0.28 0.01 0.04 0.04 -0.05 -0.09 -0.10 0.02 5 17 0.08 -0.34 0.05 0.02 -0.06 -0.05 -0.04 0.14 0.01 6 35 -0.07 0.03 0.11 -0.02 -0.01 -0.10 -0.04 0.00 -0.01 7 35 0.06 0.06 -0.01 -0.06 -0.06 -0.02 -0.14 -0.14 0.01 8 17 -0.64 0.15 -0.12 -0.07 -0.02 -0.47 -0.15 0.03 0.20 16 17 18 A A A Frequencies -- 492.8687 574.2787 614.3891 Red. masses -- 29.9250 29.4080 29.1095 Frc consts -- 4.2830 5.7143 6.4740 IR Inten -- 106.8429 121.8196 197.1370 Atom AN X Y Z X Y Z X Y Z 1 13 -0.24 -0.07 0.05 -0.04 0.85 -0.05 0.00 0.09 -0.01 2 13 0.75 -0.17 0.01 0.03 -0.09 0.01 0.19 0.83 -0.05 3 17 0.01 -0.01 0.00 0.13 -0.48 0.03 0.01 -0.05 0.00 4 17 -0.29 -0.29 0.03 0.01 0.02 0.00 -0.24 -0.27 0.03 5 17 -0.13 0.38 -0.01 -0.02 0.06 0.00 0.09 -0.35 0.01 6 35 -0.01 0.01 0.03 0.00 -0.01 0.01 0.00 -0.01 0.00 7 35 0.04 0.04 0.00 -0.06 -0.07 0.00 -0.01 -0.01 0.00 8 17 -0.05 0.01 -0.12 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 35 and mass 78.91834 Atom 7 has atomic number 35 and mass 78.91834 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 -- 3251.762106705.441777577.76046 X 0.99971 -0.02337 -0.00575 Y 0.02328 0.99962 -0.01503 Z 0.00610 0.01489 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02664 0.01292 0.01143 Rotational constants (GHZ): 0.55500 0.26915 0.23816 Zero-point vibrational energy 25835.1 (Joules/Mol) 6.17474 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.69 80.50 115.18 132.69 153.73 (Kelvin) 157.76 174.34 214.27 222.03 267.28 303.84 370.18 415.59 553.07 609.98 709.13 826.26 883.97 Zero-point correction= 0.009840 (Hartree/Particle) Thermal correction to Energy= 0.022543 Thermal correction to Enthalpy= 0.023487 Thermal correction to Gibbs Free Energy= -0.034440 Sum of electronic and zero-point Energies= -2352.401259 Sum of electronic and thermal Energies= -2352.388556 Sum of electronic and thermal Enthalpies= -2352.387612 Sum of electronic and thermal Free Energies= -2352.445540 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.146 36.863 121.919 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.468 Vibrational 12.369 30.901 44.984 Vibration 1 0.593 1.986 6.939 Vibration 2 0.596 1.975 4.595 Vibration 3 0.600 1.963 3.890 Vibration 4 0.602 1.955 3.612 Vibration 5 0.606 1.944 3.325 Vibration 6 0.606 1.941 3.275 Vibration 7 0.609 1.932 3.082 Vibration 8 0.618 1.904 2.686 Vibration 9 0.620 1.898 2.618 Vibration 10 0.632 1.859 2.270 Vibration 11 0.643 1.824 2.033 Vibration 12 0.667 1.750 1.680 Vibration 13 0.685 1.694 1.481 Vibration 14 0.753 1.503 1.022 Vibration 15 0.786 1.418 0.879 Vibration 16 0.849 1.266 0.676 Vibration 17 0.931 1.087 0.496 Vibration 18 0.974 1.001 0.426 Q Log10(Q) Ln(Q) Total Bot 0.694093D+16 15.841418 36.476213 Total V=0 0.233093D+21 20.367529 46.897968 Vib (Bot) 0.581916D+01 0.764860 1.761156 Vib (Bot) 1 0.120741D+02 1.081854 2.491061 Vib (Bot) 2 0.369232D+01 0.567299 1.306255 Vib (Bot) 3 0.257246D+01 0.410349 0.944864 Vib (Bot) 4 0.222852D+01 0.348017 0.801338 Vib (Bot) 5 0.191817D+01 0.282888 0.651374 Vib (Bot) 6 0.186803D+01 0.271385 0.624887 Vib (Bot) 7 0.168604D+01 0.226867 0.522380 Vib (Bot) 8 0.136196D+01 0.134164 0.308924 Vib (Bot) 9 0.131232D+01 0.118041 0.271800 Vib (Bot) 10 0.107898D+01 0.033014 0.076018 Vib (Bot) 11 0.940049D+00 -0.026850 -0.061824 Vib (Bot) 12 0.755927D+00 -0.121520 -0.279810 Vib (Bot) 13 0.662468D+00 -0.178835 -0.411783 Vib (Bot) 14 0.468897D+00 -0.328922 -0.757372 Vib (Bot) 15 0.412908D+00 -0.384147 -0.884531 Vib (Bot) 16 0.335567D+00 -0.474221 -1.091934 Vib (Bot) 17 0.266864D+00 -0.573710 -1.321016 Vib (Bot) 18 0.239434D+00 -0.620813 -1.429475 Vib (V=0) 0.195421D+06 5.290971 12.182911 Vib (V=0) 1 0.125844D+02 1.099834 2.532461 Vib (V=0) 2 0.422602D+01 0.625932 1.441261 Vib (V=0) 3 0.312060D+01 0.494239 1.138027 Vib (V=0) 4 0.278392D+01 0.444657 1.023861 Vib (V=0) 5 0.248227D+01 0.394849 0.909173 Vib (V=0) 6 0.243379D+01 0.386284 0.889451 Vib (V=0) 7 0.225861D+01 0.353842 0.814750 Vib (V=0) 8 0.195084D+01 0.290221 0.668259 Vib (V=0) 9 0.190435D+01 0.279747 0.644140 Vib (V=0) 10 0.168920D+01 0.227682 0.524256 Vib (V=0) 11 0.156475D+01 0.194445 0.447726 Vib (V=0) 12 0.140633D+01 0.148086 0.340980 Vib (V=0) 13 0.132998D+01 0.123844 0.285162 Vib (V=0) 14 0.118547D+01 0.073889 0.170136 Vib (V=0) 15 0.114845D+01 0.060114 0.138417 Vib (V=0) 16 0.110217D+01 0.042247 0.097278 Vib (V=0) 17 0.106676D+01 0.028067 0.064626 Vib (V=0) 18 0.105437D+01 0.022994 0.052946 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460140D+07 6.662890 15.341871 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000015529 0.000024160 0.000009334 2 13 0.000033721 -0.000030590 -0.000008746 3 17 0.000002977 -0.000017588 -0.000003036 4 17 -0.000014259 -0.000003688 0.000006145 5 17 -0.000006642 0.000015043 -0.000004738 6 35 -0.000008587 -0.000002262 -0.000022676 7 35 -0.000002115 0.000002940 -0.000007725 8 17 0.000010434 0.000011984 0.000031442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033721 RMS 0.000015603 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 --- 0.00051 0.00500 0.01061 0.01617 0.01626 Eigenvalues --- 0.01991 0.02359 0.02954 0.03580 0.05002 Eigenvalues --- 0.07042 0.11199 0.12341 0.17651 0.23740 Eigenvalues --- 0.28367 0.38204 0.42151 Angle between quadratic step and forces= 67.61 degrees. Linear search not attempted -- first point. TrRot= 0.000058 -0.000014 0.000007 0.000009 0.000001 0.000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.40845 -0.00002 0.00000 -0.00032 -0.00028 -2.40873 Y1 0.98599 0.00002 0.00000 0.00028 0.00022 0.98621 Z1 -0.36496 0.00001 0.00000 0.00038 0.00039 -0.36456 X2 3.75212 0.00003 0.00000 0.00045 0.00052 3.75264 Y2 -0.45052 -0.00003 0.00000 -0.00054 -0.00049 -0.45101 Z2 -0.45734 -0.00001 0.00000 -0.00012 -0.00011 -0.45745 X3 -3.47599 0.00000 0.00000 0.00017 0.00014 -3.47585 Y3 4.78728 -0.00002 0.00000 0.00023 0.00015 4.78743 Z3 -0.63715 0.00000 0.00000 -0.00051 -0.00050 -0.63766 X4 6.40388 -0.00001 0.00000 -0.00069 -0.00068 6.40321 Y4 2.46512 0.00000 0.00000 0.00043 0.00054 2.46566 Z4 -0.78935 0.00001 0.00000 0.00002 0.00002 -0.78933 X5 4.84021 -0.00001 0.00000 0.00121 0.00135 4.84156 Y5 -4.25212 0.00002 0.00000 -0.00018 -0.00011 -4.25222 Z5 -0.37564 0.00000 0.00000 -0.00028 -0.00028 -0.37592 X6 0.77392 -0.00001 0.00000 -0.00017 -0.00012 0.77380 Y6 0.45739 0.00000 0.00000 -0.00078 -0.00078 0.45661 Z6 3.05103 -0.00002 0.00000 -0.00020 -0.00020 3.05084 X7 -5.33333 0.00000 0.00000 -0.00107 -0.00097 -5.33430 Y7 -2.16336 0.00000 0.00000 0.00094 0.00082 -2.16253 Z7 -0.22252 -0.00001 0.00000 -0.00003 -0.00002 -0.22254 X8 0.59141 0.00001 0.00000 -0.00001 0.00004 0.59145 Y8 0.10252 0.00001 0.00000 -0.00035 -0.00035 0.10216 Z8 -3.39245 0.00003 0.00000 0.00069 0.00070 -3.39175 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001348 0.001800 YES RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-3.678994D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\26-Feb-2013\ 0\\# freq b3lyp/gen geom=connectivity gfinput pseudo=read\\secondisome r631gdpfrequencycalculationafraz\\0,1\Al,-1.274497,0.521766,-0.193126\ Al,1.985537,-0.238405,-0.242013\Cl,-1.839416,2.533319,-0.337167\Cl,3.3 88789,1.304486,-0.417707\Cl,2.561328,-2.250123,-0.198779\Br,0.409542,0 .242042,1.614536\Br,-2.822278,-1.1448,-0.117751\Cl,0.31296,0.05425,-1. 795209\\Version=EM64L-G09RevC.01\State=1-A\HF=-2352.4110994\RMSD=7.418 e-09\RMSF=1.560e-05\ZeroPoint=0.0098401\Thermal=0.022543\Dipole=0.0444 989,0.0264615,-0.017125\DipoleDeriv=2.2462877,-0.0355351,0.0517805,-0. 0544672,1.8882801,-0.0446634,0.0671728,-0.044695,1.3384625,2.2609043,- 0.0676318,-0.0958644,-0.09675,1.9019615,-0.0094201,-0.1092,-0.0064501, 1.3746589,-0.4868063,0.1506421,-0.0219208,0.2425184,-0.9624466,0.05868 52,-0.035369,0.0559246,-0.3206571,-0.7547344,-0.254308,0.0563651,-0.35 74205,-0.6611048,0.0482369,0.0674249,0.0361457,-0.3310421,-0.4941,0.16 46028,0.0140853,0.2825951,-0.9170461,-0.0062377,0.0171187,0.0029908,-0 .3252869,-0.9960256,0.1313025,-0.0159948,0.1475091,-0.3123548,-0.02931 21,-0.0214478,-0.0355234,-0.7107924,-0.6804349,-0.2385324,-0.0039844,- 0.3318723,-0.6010157,0.0072767,-0.0039917,0.0116863,-0.2927879,-1.0950 907,0.1494599,0.0155334,0.1678873,-0.3362736,-0.0245655,0.0182922,-0.0 200788,-0.7325549\Polar=123.0410293,2.3952733,110.443907,-0.7832882,-1 .2037783,84.6256022\PG=C01 [X(Al2Br2Cl4)]\NImag=0\\0.14447523,0.008844 74,0.23692363,-0.00399989,-0.00923345,0.07184349,-0.01792508,0.0054484 4,0.00313421,0.16077355,0.00539681,0.00421033,0.00105837,0.02405940,0. 25849020,-0.00084156,0.00196253,0.03408017,-0.00293136,-0.01106622,0.0 7432405,-0.02034097,0.03800944,-0.00258498,0.00218659,-0.00086641,0.00 001066,0.02277027,0.03642565,-0.14830972,0.00954584,-0.00323357,-0.000 75728,-0.00014597,-0.04280387,0.15945107,-0.00276062,0.01014440,-0.009 52194,-0.00013520,-0.00021054,-0.00459801,0.00294172,-0.01049380,0.008 64996,0.00328378,-0.00109933,-0.00030962,-0.07611367,-0.07466993,0.008 23606,-0.00058472,0.00090574,-0.00005791,0.08472079,0.00132459,-0.0017 2265,-0.00015811,-0.07229823,-0.09267357,0.00915525,-0.00016906,0.0009 2945,-0.00005935,0.08076673,0.09853009,-0.00019672,-0.00020285,-0.0046 0332,0.00865468,0.00974349,-0.01026557,0.00006057,-0.00010362,0.000596 48,-0.00926777,-0.01016589,0.00917880,0.00220801,-0.00082675,-0.000303 49,-0.02107398,0.03939916,-0.00091330,-0.00037720,0.00062420,0.0000029 7,0.00184719,-0.00429072,0.00025009,0.02334792,-0.00329485,-0.00065063 ,-0.00009908,0.03709051,-0.14907647,0.00343424,0.00063499,-0.00037191, 0.00007012,-0.00019197,-0.00733748,0.00036529,-0.04382803,0.16132972,0 .00011500,-0.00016729,-0.00461980,-0.00051254,0.00264626,-0.00937596,- 0.00000990,0.00001422,0.00071907,0.00011249,0.00086385,0.00277326,0.00 085433,-0.00344648,0.00822364,-0.02302666,0.00263112,-0.01123941,-0.02 115644,0.00366963,0.00951986,-0.00240954,0.00365219,-0.00436940,-0.005 33583,-0.00203009,0.00598582,-0.00217860,0.00425958,0.00428702,0.05243 576,0.00202340,-0.00829920,0.00059604,0.00427864,-0.00910922,-0.004181 02,0.00417841,-0.00183128,0.00388971,-0.00231453,0.00112971,0.00157121 ,0.00415886,-0.00243731,-0.00384244,-0.00902619,0.01626828,-0.01837325 ,0.00248211,-0.03560413,0.01755528,-0.00590396,-0.03709486,-0.00240081 ,0.00147276,0.00029992,0.00297218,0.00032293,0.00005338,0.00212215,-0. 00142270,0.00050571,0.00096521,0.00441383,0.08915827,-0.06069006,-0.05 803223,0.00283782,0.00285273,-0.00099345,-0.00003338,0.00150341,-0.000 31118,-0.00003135,-0.00078824,-0.00034514,0.00006895,-0.00050938,0.000 80881,0.00001827,-0.00513692,-0.00243128,-0.00200023,0.06851583,-0.056 24473,-0.07164426,0.00311789,0.00128524,-0.00153353,-0.00022349,-0.003 97738,-0.00632446,0.00041995,-0.00037008,0.00007109,0.00006971,-0.0001 7001,0.00083853,0.00002539,-0.00233572,0.00081290,-0.00017184,0.063780 05,0.07670337,0.00221876,0.00269284,-0.00790833,-0.00033622,-0.0000554 0,-0.00399125,0.00025768,0.00064344,0.00243628,0.00005142,0.00001708,0 .00063212,0.00002280,0.00001548,0.00050685,-0.00469686,-0.00133134,0.0 0062299,-0.00296120,-0.00329390,0.00680284,-0.02798425,0.00502456,0.01 246538,-0.02954371,0.00400479,-0.01304699,-0.00274784,0.00474084,0.004 40980,-0.00702930,-0.00295808,-0.00555563,-0.00326396,0.00452095,-0.00 486466,0.00680821,-0.00086731,-0.00084053,-0.00574737,-0.00196738,0.00 544362,0.06950821,0.00552437,-0.01050750,-0.00482751,0.00336957,-0.009 55048,0.00106469,0.00499388,-0.00278587,-0.00376049,-0.00302664,0.0010 7335,-0.00127733,0.00493329,-0.00229445,0.00390648,-0.00082052,0.00346 612,-0.00119312,-0.00247558,0.00107635,0.00131181,-0.01249837,0.019522 47,0.02383828,-0.00767828,-0.04366614,-0.02542884,0.00378801,-0.043078 57,0.00172506,-0.00093286,0.00141825,-0.00173684,0.00002423,0.00163485 ,-0.00203556,0.00108313,0.00126723,-0.00045224,-0.00111599,-0.01794128 ,0.00210112,0.00005630,0.00089850,0.00198902,0.00477547,0.09946717\\0. 00001553,-0.00002416,-0.00000933,-0.00003372,0.00003059,0.00000875,-0. 00000298,0.00001759,0.00000304,0.00001426,0.00000369,-0.00000615,0.000 00664,-0.00001504,0.00000474,0.00000859,0.00000226,0.00002268,0.000002 12,-0.00000294,0.00000773,-0.00001043,-0.00001198,-0.00003144\\\@ CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Job cpu time: 0 days 0 hours 3 minutes 13.2 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 12:36:30 2013.