Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66625/Gau-18362.inp -scrdir=/home/scan-user-1/run/66625/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 18363. 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 22-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2974300.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; ------------------------ lm2510_dimer2_Brsameside ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al -2.24189 -0.00025 0.00053 Al 1.00391 -0.00007 -0.0002 Cl -3.26074 -1.82789 0.00015 Cl -3.25963 1.82801 -0.00068 Br 2.11671 -1.98601 -0.00009 Br 2.11506 1.98686 0.00016 Cl -0.62298 -0.00066 1.62734 Cl -0.62244 -0.00096 -1.6272 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 -2.241890 -0.000247 0.000532 2 13 0 1.003911 -0.000067 -0.000202 3 17 0 -3.260735 -1.827894 0.000152 4 17 0 -3.259629 1.828006 -0.000684 5 35 0 2.116711 -1.986012 -0.000093 6 35 0 2.115063 1.986862 0.000162 7 17 0 -0.622981 -0.000661 1.627337 8 17 0 -0.622440 -0.000961 -1.627199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245801 0.000000 3 Cl 2.092448 4.639845 0.000000 4 Cl 2.092440 4.638925 3.655900 0.000000 5 Br 4.789642 2.276467 5.379770 6.591795 0.000000 6 Br 4.788699 2.276521 6.591780 5.377039 3.972874 7 Cl 2.295073 2.301230 3.597813 3.598109 3.754472 8 Cl 2.296111 2.300465 3.598132 3.597977 3.753778 6 7 8 6 Br 0.000000 7 Cl 3.754308 0.000000 8 Cl 3.754153 3.254536 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 -2.241890 -0.000247 0.000532 2 13 0 1.003911 -0.000067 -0.000202 3 17 0 -3.260735 -1.827894 0.000152 4 17 0 -3.259629 1.828006 -0.000684 5 35 0 2.116711 -1.986012 -0.000093 6 35 0 2.115063 1.986862 0.000162 7 17 0 -0.622981 -0.000661 1.627337 8 17 0 -0.622440 -0.000961 -1.627199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851493 0.2772677 0.2026364 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 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 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 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 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 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 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 830.6978233698 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 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= 703 LenP2D= 4238. 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=37523808. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41632880 A.U. after 12 cycles Convg = 0.3976D-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= 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 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=37079550. 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= 1.09D+02 4.97D+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= 1.05D+01 8.60D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.97D-01 9.84D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 6.52D-03 2.77D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 6.92D-06 6.51D-04. 21 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 9.15D-09 1.75D-05. 8 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.06D-11 7.46D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.39D-14 2.65D-08. Inverted reduced A of dimension 152 with in-core refinement. Isotropic polarizability for W= 0.000000 104.91 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 -- -101.59172-101.59167-101.53677-101.53677 -56.16369 Alpha occ. eigenvalues -- -56.16300 -9.52745 -9.52737 -9.47053 -9.47052 Alpha occ. eigenvalues -- -7.28543 -7.28538 -7.28455 -7.28450 -7.28111 Alpha occ. eigenvalues -- -7.28106 -7.23016 -7.23014 -7.22551 -7.22548 Alpha occ. eigenvalues -- -7.22529 -7.22527 -4.25260 -4.24978 -2.80635 Alpha occ. eigenvalues -- -2.80562 -2.80424 -2.80402 -2.80308 -2.80117 Alpha occ. eigenvalues -- -0.91057 -0.88765 -0.84027 -0.83104 -0.78531 Alpha occ. eigenvalues -- -0.77563 -0.51169 -0.50777 -0.46384 -0.43364 Alpha occ. eigenvalues -- -0.43026 -0.41224 -0.40215 -0.40132 -0.39692 Alpha occ. eigenvalues -- -0.36823 -0.35839 -0.35682 -0.34649 -0.33994 Alpha occ. eigenvalues -- -0.33074 -0.32878 -0.31901 -0.31309 Alpha virt. eigenvalues -- -0.06639 -0.04446 -0.03247 0.01245 0.02155 Alpha virt. eigenvalues -- 0.02848 0.02962 0.05104 0.08385 0.11550 Alpha virt. eigenvalues -- 0.13459 0.14632 0.14971 0.17046 0.18289 Alpha virt. eigenvalues -- 0.19593 0.27893 0.32452 0.32610 0.33291 Alpha virt. eigenvalues -- 0.34200 0.36328 0.36673 0.37538 0.37803 Alpha virt. eigenvalues -- 0.41403 0.43044 0.43275 0.47049 0.48981 Alpha virt. eigenvalues -- 0.51589 0.51791 0.52026 0.53840 0.54726 Alpha virt. eigenvalues -- 0.54981 0.55364 0.55507 0.57964 0.60434 Alpha virt. eigenvalues -- 0.62335 0.62495 0.63293 0.64103 0.65908 Alpha virt. eigenvalues -- 0.66320 0.69523 0.75103 0.79523 0.80658 Alpha virt. eigenvalues -- 0.81898 0.82488 0.84962 0.85108 0.85150 Alpha virt. eigenvalues -- 0.85259 0.85684 0.89878 0.92669 0.96411 Alpha virt. eigenvalues -- 0.98033 1.01109 1.05243 1.06960 1.09207 Alpha virt. eigenvalues -- 1.14478 1.24656 1.27722 19.30626 19.39628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.269277 -0.045323 0.423978 0.423974 -0.002428 -0.002419 2 Al -0.045323 11.316319 -0.003771 -0.003772 0.443871 0.443832 3 Cl 0.423978 -0.003771 16.817408 -0.017254 -0.000004 -0.000002 4 Cl 0.423974 -0.003772 -0.017254 16.817395 -0.000002 -0.000004 5 Br -0.002428 0.443871 -0.000004 -0.000002 6.762913 -0.017680 6 Br -0.002419 0.443832 -0.000002 -0.000004 -0.017680 6.762969 7 Cl 0.204589 0.193572 -0.018366 -0.018352 -0.018240 -0.018248 8 Cl 0.204205 0.193908 -0.018352 -0.018360 -0.018272 -0.018256 7 8 1 Al 0.204589 0.204205 2 Al 0.193572 0.193908 3 Cl -0.018366 -0.018352 4 Cl -0.018352 -0.018360 5 Br -0.018240 -0.018272 6 Br -0.018248 -0.018256 7 Cl 16.884003 -0.050069 8 Cl -0.050069 16.884208 Mulliken atomic charges: 1 1 Al 0.524146 2 Al 0.461364 3 Cl -0.183638 4 Cl -0.183625 5 Br -0.150157 6 Br -0.150191 7 Cl -0.158888 8 Cl -0.159011 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.524146 2 Al 0.461364 3 Cl -0.183638 4 Cl -0.183625 5 Br -0.150157 6 Br -0.150191 7 Cl -0.158888 8 Cl -0.159011 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Al 1.841770 2 Al 1.802266 3 Cl -0.572833 4 Cl -0.572801 5 Br -0.527500 6 Br -0.527485 7 Cl -0.721695 8 Cl -0.721721 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.841770 2 Al 1.802266 3 Cl -0.572833 4 Cl -0.572801 5 Br -0.527500 6 Br -0.527485 7 Cl -0.721695 8 Cl -0.721721 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3014.4696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1877 Y= -0.0011 Z= 0.0024 Tot= 0.1877 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.6042 YY= -114.6640 ZZ= -102.9065 XY= -0.0002 XZ= -0.0062 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2126 YY= -3.2724 ZZ= 8.4851 XY= -0.0002 XZ= -0.0062 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 159.6225 YYY= 0.0275 ZZZ= 0.0066 XYY= 52.6402 XXY= 0.0181 XXZ= 0.0124 XZZ= 45.4336 YZZ= 0.0076 YYZ= -0.0009 XYZ= -0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3214.7411 YYYY= -1366.2483 ZZZZ= -521.3886 XXXY= -0.0783 XXXZ= -0.0355 YYYX= -0.0601 YYYZ= 0.0163 ZZZX= 0.0010 ZZZY= 0.0190 XXYY= -778.3943 XXZZ= -587.8588 YYZZ= -323.0181 XXYZ= 0.0149 YYXZ= 0.0105 ZZXY= -0.0154 N-N= 8.306978233698D+02 E-N=-7.244840853032D+03 KE= 2.329925047345D+03 Exact polarizability: 116.955 -0.003 119.611 0.002 -0.001 78.170 Approx polarizability: 142.503 -0.007 173.289 0.007 -0.001 111.048 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.1127 -2.6896 -1.5352 -0.0023 -0.0020 -0.0010 Low frequencies --- 17.6511 50.9231 72.1585 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 -- 17.6424 50.9228 72.1585 Red. masses -- 43.2008 43.7224 50.8601 Frc consts -- 0.0079 0.0668 0.1560 IR Inten -- 0.4846 0.0000 0.5479 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 -0.30 0.00 0.00 2 13 0.00 -0.13 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 3 17 -0.45 0.28 0.00 0.00 0.00 0.60 -0.46 0.08 0.00 4 17 0.45 0.28 0.00 0.00 0.00 -0.60 -0.46 -0.08 0.00 5 35 0.30 0.05 0.00 0.00 0.00 -0.32 0.36 0.25 0.00 6 35 -0.31 0.05 0.00 0.00 0.00 0.32 0.36 -0.25 0.00 7 17 0.00 -0.34 0.00 0.00 0.19 0.00 -0.20 0.00 -0.07 8 17 0.00 -0.34 0.00 0.00 -0.19 0.00 -0.20 0.00 0.07 4 5 6 A A A Frequencies -- 98.3190 111.9031 111.9646 Red. masses -- 44.2036 35.9341 35.8474 Frc consts -- 0.2518 0.2651 0.2648 IR Inten -- 0.0450 6.0217 1.5503 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.39 0.00 0.00 0.00 -0.15 0.00 0.00 -0.08 2 13 0.00 -0.32 0.00 0.00 0.00 -0.46 0.00 0.00 -0.23 3 17 0.40 0.18 0.00 0.00 0.00 0.40 0.00 0.00 -0.15 4 17 -0.40 0.18 0.00 0.00 0.00 0.11 0.00 0.00 0.41 5 35 0.30 -0.19 0.00 0.00 0.00 0.22 0.00 0.00 0.00 6 35 -0.30 -0.19 0.00 0.00 0.00 0.13 0.00 0.00 0.18 7 17 0.00 0.23 0.00 0.14 -0.28 -0.41 0.07 0.56 -0.21 8 17 0.00 0.22 0.00 -0.13 0.28 -0.41 -0.07 -0.56 -0.21 7 8 9 A A A Frequencies -- 119.8712 159.7389 165.8581 Red. masses -- 40.6127 31.2065 35.4503 Frc consts -- 0.3438 0.4692 0.5746 IR Inten -- 10.6313 1.1864 6.5607 Atom AN X Y Z X Y Z X Y Z 1 13 -0.11 0.00 0.00 0.00 0.00 0.56 0.00 -0.34 0.00 2 13 -0.37 0.00 0.00 0.00 0.00 -0.45 0.00 -0.07 0.00 3 17 0.43 -0.30 0.00 0.00 0.00 -0.30 -0.36 -0.18 0.00 4 17 0.43 0.30 0.00 0.00 0.00 -0.30 0.36 -0.18 0.00 5 35 0.00 0.28 0.00 0.00 0.00 0.07 0.10 -0.07 0.00 6 35 0.00 -0.28 0.00 0.00 0.00 0.07 -0.10 -0.07 0.00 7 17 -0.25 0.00 0.08 0.36 0.00 0.11 0.00 0.51 0.00 8 17 -0.25 0.00 -0.08 -0.36 0.00 0.11 0.00 0.51 0.00 10 11 12 A A A Frequencies -- 186.7459 263.7968 270.6583 Red. masses -- 41.1722 31.0173 38.0780 Frc consts -- 0.8460 1.2717 1.6435 IR Inten -- 1.5817 0.0448 13.3771 Atom AN X Y Z X Y Z X Y Z 1 13 -0.49 0.00 0.00 0.00 0.00 -0.49 0.30 0.00 0.00 2 13 0.20 0.00 0.00 0.00 0.00 0.51 -0.19 0.00 0.00 3 17 0.06 -0.38 0.00 0.00 0.00 -0.04 0.08 0.23 0.00 4 17 0.06 0.38 0.00 0.00 0.00 -0.04 0.08 -0.23 0.00 5 35 0.13 -0.28 0.00 0.00 0.00 0.01 0.12 -0.18 0.00 6 35 0.13 0.28 0.00 0.00 0.00 0.01 0.12 0.18 0.00 7 17 -0.25 0.00 -0.22 0.50 0.00 0.00 -0.40 0.00 0.42 8 17 -0.24 0.00 0.22 -0.50 0.00 0.01 -0.40 0.00 -0.41 13 14 15 A A A Frequencies -- 322.9325 413.3102 418.4400 Red. masses -- 34.3287 29.3539 29.9240 Frc consts -- 2.1093 2.9544 3.0870 IR Inten -- 41.0118 149.8477 309.0567 Atom AN X Y Z X Y Z X Y Z 1 13 -0.28 0.00 0.00 -0.01 0.00 0.61 0.17 0.00 0.03 2 13 -0.14 0.00 0.00 -0.04 0.00 0.58 0.88 0.00 0.03 3 17 -0.17 -0.31 0.00 0.00 0.01 -0.04 -0.06 -0.12 0.00 4 17 -0.17 0.31 0.00 0.00 -0.01 -0.04 -0.06 0.12 0.00 5 35 0.02 -0.03 0.00 0.00 0.00 -0.02 -0.07 0.11 0.00 6 35 0.02 0.03 0.00 0.00 0.00 -0.02 -0.07 -0.11 0.00 7 17 0.29 0.00 0.49 0.01 0.00 -0.39 -0.18 0.00 0.15 8 17 0.28 0.00 -0.49 0.01 0.00 -0.37 -0.18 0.00 -0.18 16 17 18 A A A Frequencies -- 495.5585 502.8179 614.8627 Red. masses -- 30.1751 29.6508 29.0987 Frc consts -- 4.3660 4.4168 6.4816 IR Inten -- 133.7647 105.3639 177.1102 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.03 0.00 0.78 0.00 0.00 0.00 0.86 0.00 2 13 0.00 0.97 0.00 -0.24 0.00 0.00 0.00 0.04 0.00 3 17 0.01 0.02 0.00 -0.20 -0.32 0.00 -0.17 -0.32 0.00 4 17 -0.01 0.02 0.00 -0.20 0.32 0.00 0.17 -0.32 0.00 5 35 0.08 -0.16 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 6 35 -0.08 -0.16 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 7 17 0.00 -0.03 0.00 -0.05 0.00 -0.12 0.00 -0.01 0.00 8 17 0.00 -0.03 0.00 -0.04 0.00 0.11 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 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3719.970886509.021508906.30457 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 -0.00001 Z 0.00000 0.00001 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) 0.02328 0.01331 0.00973 Rotational constants (GHZ): 0.48515 0.27727 0.20264 Zero-point vibrational energy 26302.9 (Joules/Mol) 6.28654 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.38 73.27 103.82 141.46 161.00 (Kelvin) 161.09 172.47 229.83 238.63 268.69 379.54 389.42 464.63 594.66 602.04 713.00 723.44 884.65 Zero-point correction= 0.010018 (Hartree/Particle) Thermal correction to Energy= 0.022569 Thermal correction to Enthalpy= 0.023513 Thermal correction to Gibbs Free Energy= -0.034165 Sum of electronic and zero-point Energies= -2352.406311 Sum of electronic and thermal Energies= -2352.393760 Sum of electronic and thermal Enthalpies= -2352.392816 Sum of electronic and thermal Free Energies= -2352.450494 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.162 36.760 121.394 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.733 Vibrational 12.385 30.798 44.194 Vibration 1 0.593 1.986 6.883 Vibration 2 0.595 1.977 4.781 Vibration 3 0.598 1.967 4.094 Vibration 4 0.604 1.950 3.487 Vibration 5 0.607 1.940 3.236 Vibration 6 0.607 1.940 3.235 Vibration 7 0.609 1.933 3.102 Vibration 8 0.622 1.892 2.553 Vibration 9 0.624 1.884 2.482 Vibration 10 0.632 1.858 2.260 Vibration 11 0.670 1.739 1.637 Vibration 12 0.674 1.727 1.592 Vibration 13 0.708 1.630 1.295 Vibration 14 0.777 1.441 0.915 Vibration 15 0.781 1.430 0.897 Vibration 16 0.851 1.260 0.669 Vibration 17 0.858 1.244 0.651 Vibration 18 0.974 1.000 0.425 Q Log10(Q) Ln(Q) Total Bot 0.518399D+16 15.714664 36.184351 Total V=0 0.210246D+21 20.322727 46.794808 Vib (Bot) 0.380429D+01 0.580273 1.336129 Vib (Bot) 1 0.117423D+02 1.069754 2.463199 Vib (Bot) 2 0.405917D+01 0.608437 1.400978 Vib (Bot) 3 0.285734D+01 0.455963 1.049893 Vib (Bot) 4 0.208804D+01 0.319739 0.736226 Vib (Bot) 5 0.182951D+01 0.262336 0.604050 Vib (Bot) 6 0.182849D+01 0.262091 0.603488 Vib (Bot) 7 0.170486D+01 0.231689 0.533483 Vib (Bot) 8 0.126570D+01 0.102331 0.235627 Vib (Bot) 9 0.121667D+01 0.085174 0.196121 Vib (Bot) 10 0.107298D+01 0.030593 0.070443 Vib (Bot) 11 0.734910D+00 -0.133766 -0.308007 Vib (Bot) 12 0.713803D+00 -0.146422 -0.337149 Vib (Bot) 13 0.581087D+00 -0.235759 -0.542854 Vib (Bot) 14 0.426999D+00 -0.369573 -0.850973 Vib (Bot) 15 0.420128D+00 -0.376618 -0.867195 Vib (Bot) 16 0.332957D+00 -0.477611 -1.099741 Vib (Bot) 17 0.326046D+00 -0.486721 -1.120718 Vib (Bot) 18 0.239131D+00 -0.621363 -1.430742 Vib (V=0) 0.154289D+06 5.188336 11.946586 Vib (V=0) 1 0.122530D+02 1.088241 2.505767 Vib (V=0) 2 0.458985D+01 0.661798 1.523847 Vib (V=0) 3 0.340076D+01 0.531576 1.223999 Vib (V=0) 4 0.264707D+01 0.422765 0.973453 Vib (V=0) 5 0.239661D+01 0.379597 0.874054 Vib (V=0) 6 0.239562D+01 0.379417 0.873640 Vib (V=0) 7 0.227667D+01 0.357300 0.822713 Vib (V=0) 8 0.186088D+01 0.269719 0.621051 Vib (V=0) 9 0.181541D+01 0.258974 0.596310 Vib (V=0) 10 0.168376D+01 0.226281 0.521031 Vib (V=0) 11 0.138887D+01 0.142662 0.328492 Vib (V=0) 12 0.137150D+01 0.137196 0.315906 Vib (V=0) 13 0.126659D+01 0.102637 0.236329 Vib (V=0) 14 0.115752D+01 0.063527 0.146277 Vib (V=0) 15 0.115308D+01 0.061858 0.142433 Vib (V=0) 16 0.110072D+01 0.041676 0.095962 Vib (V=0) 17 0.109691D+01 0.040172 0.092500 Vib (V=0) 18 0.105424D+01 0.022940 0.052822 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.525682D+07 6.720723 15.475036 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000018124 -0.000007582 -0.000079172 2 13 -0.000072557 0.000006592 0.000016007 3 17 -0.000020520 -0.000013973 0.000004656 4 17 -0.000019666 0.000016034 0.000009663 5 35 0.000018010 0.000002661 0.000008204 6 35 0.000009719 -0.000014643 0.000002937 7 17 0.000096615 0.000005085 -0.000001259 8 17 0.000006523 0.000005825 0.000038964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096615 RMS 0.000032446 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 --- 0.00055 0.00472 0.01082 0.01711 0.01743 Eigenvalues --- 0.01840 0.02287 0.03051 0.03886 0.05473 Eigenvalues --- 0.08358 0.11735 0.13901 0.19267 0.22890 Eigenvalues --- 0.29104 0.32735 0.42196 Angle between quadratic step and forces= 66.34 degrees. Linear search not attempted -- first point. TrRot= -0.000097 0.000135 -0.000013 0.000021 0.000008 0.000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.23656 -0.00002 0.00000 -0.00046 -0.00056 -4.23712 Y1 -0.00047 -0.00001 0.00000 0.00005 0.00001 -0.00046 Z1 0.00101 -0.00008 0.00000 -0.00113 -0.00111 -0.00010 X2 1.89712 -0.00007 0.00000 -0.00016 -0.00025 1.89686 Y2 -0.00013 0.00001 0.00000 -0.00010 0.00012 -0.00001 Z2 -0.00038 0.00002 0.00000 0.00051 0.00048 0.00010 X3 -6.16190 -0.00002 0.00000 0.00026 0.00032 -6.16158 Y3 -3.45422 -0.00001 0.00000 -0.00043 -0.00056 -3.45478 Z3 0.00029 0.00000 0.00000 -0.00014 -0.00011 0.00018 X4 -6.15981 -0.00002 0.00000 -0.00205 -0.00229 -6.16210 Y4 3.45443 0.00002 0.00000 -0.00073 -0.00086 3.45357 Z4 -0.00129 0.00001 0.00000 0.00075 0.00079 -0.00051 X5 4.00000 0.00002 0.00000 -0.00026 -0.00019 3.99981 Y5 -3.75302 0.00000 0.00000 -0.00028 0.00002 -3.75300 Z5 -0.00018 0.00001 0.00000 0.00076 0.00072 0.00054 X6 3.99689 0.00001 0.00000 0.00263 0.00237 3.99926 Y6 3.75463 -0.00001 0.00000 -0.00164 -0.00133 3.75329 Z6 0.00031 0.00000 0.00000 -0.00046 -0.00051 -0.00020 X7 -1.17726 0.00010 0.00000 0.00079 0.00072 -1.17655 Y7 -0.00125 0.00001 0.00000 0.00124 0.00132 0.00007 Z7 3.07522 0.00000 0.00000 -0.00042 -0.00042 3.07480 X8 -1.17624 0.00001 0.00000 0.00001 -0.00011 -1.17635 Y8 -0.00182 0.00001 0.00000 0.00120 0.00128 -0.00054 Z8 -3.07496 0.00004 0.00000 0.00016 0.00016 -3.07481 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002373 0.001800 NO RMS Displacement 0.000940 0.001200 YES Predicted change in Energy=-1.484875D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-2\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\22-Nov-2012 \0\\# freq b3lyp/gen geom=connectivity gfinput pseudo=read\\lm2510_dim er2_Brsameside\\0,1\Al,-2.24189,-0.000247,0.000532\Al,1.003911,-0.0000 67,-0.000202\Cl,-3.260735,-1.827894,0.000152\Cl,-3.259629,1.828006,-0. 000684\Br,2.116711,-1.986012,-0.000093\Br,2.115063,1.986862,0.000162\C l,-0.622981,-0.000661,1.627337\Cl,-0.62244,-0.000961,-1.627199\\Versio n=EM64L-G09RevC.01\State=1-A\HF=-2352.4163288\RMSD=3.976e-09\RMSF=3.24 5e-05\ZeroPoint=0.0100182\Thermal=0.022569\Dipole=-0.0738283,-0.000424 2,0.0009266\DipoleDeriv=2.3080556,0.0000825,0.0000867,-0.0000962,1.882 9755,-0.0001807,0.0002074,-0.0001818,1.3342774,2.2354675,-0.0000207,0. 0000491,0.0001057,1.8959927,0.0001042,0.0000701,0.0000943,1.275338,-0. 6028776,-0.2329373,0.0000003,-0.3348542,-0.7955073,0.0000135,-0.000064 6,-0.0000862,-0.3201144,-0.6025461,0.2327316,-0.0000957,0.3347091,-0.7 957493,0.0001906,-0.0002075,0.0003175,-0.3201089,-0.5204981,0.2142595, -0.0000197,0.2873296,-0.7795823,0.0000217,-0.0000201,-0.0000053,-0.282 4186,-0.520095,-0.2139812,-0.0000391,-0.2870758,-0.7799317,-0.0000687, -0.0000535,-0.0000729,-0.2824279,-1.1487945,-0.0001058,0.0291311,-0.00 00475,-0.3140537,0.0001633,0.0317159,0.0001559,-0.702237,-1.1487118,-0 .0000287,-0.0291126,-0.0000708,-0.314144,-0.000244,-0.0316477,-0.00022 15,-0.7023086\Polar=116.9549584,-0.0028312,119.610566,0.0019531,-0.001 0397,78.1698061\PG=C01 [X(Al2Br2Cl4)]\NImag=0\\0.16611349,0.00003172,0 .26626550,0.00024255,-0.00004736,0.08143197,-0.02302064,0.00000317,0.0 0000128,0.14603108,-0.00000622,0.00562320,0.00000228,-0.00004520,0.211 11636,0.00000282,0.00000341,0.03628408,0.00014118,0.00001400,0.0770417 1,-0.04475609,-0.06354291,-0.00001674,0.00319490,-0.00000527,0.0000006 3,0.05040354,-0.06149090,-0.12523565,-0.00002663,0.00266499,-0.0014481 7,-0.00000023,0.07024571,0.13488690,-0.00001435,-0.00002279,-0.0094420 5,0.00000039,-0.00000069,-0.00462814,0.00001741,0.00002350,0.00805490, -0.04468118,0.06349593,-0.00004712,0.00319379,0.00000685,0.00000186,0. 00239415,-0.00199546,0.00000006,0.05031696,0.06144419,-0.12531580,0.00 007929,-0.00266804,-0.00145264,-0.00000165,0.00198900,-0.00805248,0.00 000339,-0.07019528,0.13497665,-0.00004345,0.00007506,-0.00944047,0.000 00155,0.00000008,-0.00462696,-0.00000084,0.00000161,0.00286470,0.00004 595,-0.00007980,0.00805402,0.00269619,0.00000285,-0.00000044,-0.034822 08,0.04846570,-0.00000450,-0.00058652,-0.00045142,0.00000007,-0.000590 53,0.00050499,-0.00000006,0.04000207,-0.00238714,-0.00134710,0.0000006 1,0.04766984,-0.09747712,0.00000789,0.00048567,0.00093592,0.,0.0005215 9,-0.00008535,-0.00000012,-0.05486818,0.10512731,-0.00000007,-0.000000 07,-0.00398154,-0.00000340,0.00000458,-0.00775363,-0.00000004,-0.00000 008,0.00047801,-0.00000035,0.00000023,0.00060702,0.00000894,-0.0000085 3,0.00659230,0.00269443,-0.00000297,0.00000085,-0.03473683,-0.04839902 ,-0.00001132,-0.00059038,-0.00050423,-0.00000017,-0.00058627,0.0004506 3,-0.00000025,0.00176135,0.00159388,0.00000007,0.03990285,0.00239079,- 0.00135043,0.00000023,-0.04760329,-0.09753631,-0.00001840,-0.00052251, -0.00008547,0.00000004,-0.00048571,0.00093758,-0.00000030,-0.00158727, -0.00628763,-0.00000081,0.05479869,0.10519778,0.00000021,-0.00000038,- 0.00398025,-0.00001000,-0.00001511,-0.00775573,-0.00000011,0.00000008, 0.00060699,-0.00000019,0.00000019,0.00047779,-0.00000013,-0.00000027,0 .00224415,0.00001160,0.00001876,0.00659464,-0.02961325,0.00000489,-0.0 1380264,-0.02985433,-0.00000713,0.01477179,-0.00502912,-0.00423469,-0. 00559615,-0.00501955,0.00423378,-0.00559361,-0.00422795,0.00349021,0.0 0469447,-0.00422374,-0.00349546,0.00469332,0.07021124,0.00000612,-0.00 931546,0.00001039,-0.00000874,-0.00941264,0.00001330,-0.00432747,-0.00 050104,-0.00287676,0.00432599,-0.00050288,0.00287805,0.00396266,-0.000 43196,-0.00260931,-0.00396669,-0.00043739,0.00261206,0.00000804,0.0167 3666,-0.02494389,0.00000907,-0.04552034,0.02409007,0.00001249,-0.04421 982,-0.00239093,-0.00076849,0.00103325,-0.00239089,0.00076983,0.001031 20,0.00200069,-0.00061265,0.00090703,0.00200214,0.00061470,0.00090631, 0.00122632,-0.00002408,0.10652824,-0.02943295,0.00000732,0.01362226,-0 .02998588,-0.00000972,-0.01490245,-0.00503047,-0.00423399,0.00559274,- 0.00502738,0.00424073,0.00559071,-0.00423253,0.00349413,-0.00469961,-0 .00422142,-0.00349523,-0.00469471,0.00775670,0.00000008,0.00040650,0.0 7017393,0.00001143,-0.00932428,-0.00001881,-0.00001273,-0.00941267,-0. 00001832,-0.00432222,-0.00050000,0.00287330,0.00432609,-0.00050508,-0. 00287460,0.00397067,-0.00043408,0.00261399,-0.00397030,-0.00043815,-0. 00261531,0.00000038,0.00386471,-0.00000088,-0.00000332,0.01674953,0.02 475619,-0.00001694,-0.04535141,-0.02422107,-0.00001764,-0.04434152,0.0 0239062,0.00077023,0.00103234,0.00239068,-0.00077149,0.00103268,-0.002 00457,0.00061307,0.00090666,-0.00200293,-0.00061423,0.00090611,-0.0003 9350,-0.00000365,-0.02066588,-0.00091543,0.00004063,0.10648101\\0.0000 1812,0.00000758,0.00007917,0.00007256,-0.00000659,-0.00001601,0.000020 52,0.00001397,-0.00000466,0.00001967,-0.00001603,-0.00000966,-0.000018 01,-0.00000266,-0.00000820,-0.00000972,0.00001464,-0.00000294,-0.00009 662,-0.00000508,0.00000126,-0.00000652,-0.00000583,-0.00003896\\\@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 5 minutes 18.7 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 12:12:01 2012.