Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103805/Gau-620.inp" -scrdir="/home/scan-user-1/run/103805/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 621. 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 15-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8474424.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo=read gfinput ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- Al2Cl4Br2 frequency5 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.73392 0. 0. Al 1.73392 0. 0. Cl 2.75241 1.829 0. Cl -2.75241 1.829 0. Cl -2.75241 -1.829 0. Br 0. 0. 1.78639 Br 0. 0. -1.78639 Cl 2.75241 -1.829 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 -1.733919 0.000000 0.000000 2 13 0 1.733919 0.000000 0.000000 3 17 0 2.752409 1.828998 0.000000 4 17 0 -2.752409 1.828998 0.000000 5 17 0 -2.752409 -1.828998 0.000000 6 35 0 0.000000 0.000000 1.786385 7 35 0 0.000000 0.000000 -1.786385 8 17 0 2.752409 -1.828998 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467838 0.000000 3 Cl 4.844829 2.093455 0.000000 4 Cl 2.093455 4.844829 5.504818 0.000000 5 Cl 2.093455 4.844829 6.609384 3.657996 0.000000 6 Br 2.489507 2.489507 3.756616 3.756616 3.756616 7 Br 2.489507 2.489507 3.756616 3.756616 3.756616 8 Cl 4.844829 2.093455 3.657996 6.609384 5.504818 6 7 8 6 Br 0.000000 7 Br 3.572770 0.000000 8 Cl 3.756616 3.756616 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733919 0.000000 0.000000 2 13 0 1.733919 0.000000 0.000000 3 17 0 2.752409 1.828998 0.000000 4 17 0 -2.752409 1.828998 0.000000 5 17 0 -2.752409 -1.828998 0.000000 6 35 0 0.000000 0.000000 1.786385 7 35 0 0.000000 0.000000 -1.786385 8 17 0 2.752409 -1.828998 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201514 0.2990733 0.2928741 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 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.9885408295 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= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.80D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B1G) (B3G) (AU) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (AG) (B2G) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B3U) (AU) (B1U) (B1G) (B2G) (B2U) (B3G) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (B1G) (B2U) (AG) (B3U) (AG) (B3G) (AU) (B3U) (B3G) (B1U) (AG) (AU) (B2U) (B2G) (B1G) (AG) (B1U) (B2G) (B3U) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (B1G) (AG) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. 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) = -2352.40632543 A.U. after 11 cycles NFock= 11 Conv=0.76D-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 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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=33919742. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.15D-14 8.33D-09 XBig12= 9.52D+01 3.64D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.15D-14 8.33D-09 XBig12= 1.07D+01 8.50D-01. 12 vectors produced by pass 2 Test12= 3.15D-14 8.33D-09 XBig12= 2.39D-01 1.39D-01. 12 vectors produced by pass 3 Test12= 3.15D-14 8.33D-09 XBig12= 1.97D-02 2.97D-02. 12 vectors produced by pass 4 Test12= 3.15D-14 8.33D-09 XBig12= 1.94D-04 4.16D-03. 12 vectors produced by pass 5 Test12= 3.15D-14 8.33D-09 XBig12= 7.20D-07 1.89D-04. 12 vectors produced by pass 6 Test12= 3.15D-14 8.33D-09 XBig12= 2.07D-09 8.05D-06. 6 vectors produced by pass 7 Test12= 3.15D-14 8.33D-09 XBig12= 7.07D-12 5.89D-07. 3 vectors produced by pass 8 Test12= 3.15D-14 8.33D-09 XBig12= 2.08D-14 4.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 93 with 12 vectors. Isotropic polarizability for W= 0.000000 107.05 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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53736-101.53736-101.53735-101.53734 -56.15908 Alpha occ. eigenvalues -- -56.15907 -9.47115 -9.47113 -9.47110 -9.47110 Alpha occ. eigenvalues -- -7.23078 -7.23078 -7.23076 -7.23076 -7.22607 Alpha occ. eigenvalues -- -7.22607 -7.22605 -7.22604 -7.22589 -7.22587 Alpha occ. eigenvalues -- -7.22586 -7.22586 -4.24816 -4.24815 -2.80226 Alpha occ. eigenvalues -- -2.80226 -2.80143 -2.80143 -2.79926 -2.79925 Alpha occ. eigenvalues -- -0.85441 -0.84202 -0.83148 -0.83136 -0.83024 Alpha occ. eigenvalues -- -0.82354 -0.49395 -0.48447 -0.43055 -0.42574 Alpha occ. eigenvalues -- -0.41811 -0.40560 -0.40316 -0.38046 -0.37059 Alpha occ. eigenvalues -- -0.36915 -0.35835 -0.35660 -0.35471 -0.34943 Alpha occ. eigenvalues -- -0.34691 -0.34241 -0.33788 -0.33501 Alpha virt. eigenvalues -- -0.06869 -0.06246 -0.03022 0.01467 0.01668 Alpha virt. eigenvalues -- 0.02754 0.02926 0.04715 0.08946 0.11975 Alpha virt. eigenvalues -- 0.13531 0.14951 0.16254 0.17932 0.18189 Alpha virt. eigenvalues -- 0.21433 0.32025 0.32839 0.32972 0.33801 Alpha virt. eigenvalues -- 0.34032 0.34115 0.34782 0.41242 0.43204 Alpha virt. eigenvalues -- 0.43430 0.43575 0.45090 0.45509 0.46123 Alpha virt. eigenvalues -- 0.48465 0.50132 0.50683 0.53935 0.55138 Alpha virt. eigenvalues -- 0.55992 0.57301 0.59707 0.60592 0.61064 Alpha virt. eigenvalues -- 0.61893 0.62567 0.62895 0.64003 0.67438 Alpha virt. eigenvalues -- 0.68132 0.68421 0.79568 0.84945 0.85001 Alpha virt. eigenvalues -- 0.85078 0.85219 0.85302 0.85403 0.85559 Alpha virt. eigenvalues -- 0.86534 0.89339 0.90279 0.91710 0.92667 Alpha virt. eigenvalues -- 0.94965 0.95383 0.98984 1.01979 1.20472 Alpha virt. eigenvalues -- 1.21263 1.27163 1.27691 19.05550 19.81320 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303282 -0.036859 -0.004214 0.412296 0.412296 0.213320 2 Al -0.036859 11.303282 0.412296 -0.004214 -0.004214 0.213320 3 Cl -0.004214 0.412296 16.828103 0.000047 -0.000001 -0.017818 4 Cl 0.412296 -0.004214 0.000047 16.828103 -0.017283 -0.017818 5 Cl 0.412296 -0.004214 -0.000001 -0.017283 16.828103 -0.017818 6 Br 0.213320 0.213320 -0.017818 -0.017818 -0.017818 6.816149 7 Br 0.213320 0.213320 -0.017818 -0.017818 -0.017818 -0.047369 8 Cl -0.004214 0.412296 -0.017283 -0.000001 0.000047 -0.017818 7 8 1 Al 0.213320 -0.004214 2 Al 0.213320 0.412296 3 Cl -0.017818 -0.017283 4 Cl -0.017818 -0.000001 5 Cl -0.017818 0.000047 6 Br -0.047369 -0.017818 7 Br 6.816149 -0.017818 8 Cl -0.017818 16.828103 Mulliken charges: 1 1 Al 0.490774 2 Al 0.490774 3 Cl -0.183312 4 Cl -0.183312 5 Cl -0.183312 6 Br -0.124149 7 Br -0.124149 8 Cl -0.183312 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490774 2 Al 0.490774 3 Cl -0.183312 4 Cl -0.183312 5 Cl -0.183312 6 Br -0.124149 7 Br -0.124149 8 Cl -0.183312 APT charges: 1 1 Al 1.847903 2 Al 1.847903 3 Cl -0.587955 4 Cl -0.587955 5 Cl -0.587955 6 Br -0.671993 7 Br -0.671993 8 Cl -0.587955 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.847903 2 Al 1.847903 3 Cl -0.587955 4 Cl -0.587955 5 Cl -0.587955 6 Br -0.671993 7 Br -0.671993 8 Cl -0.587955 Electronic spatial extent (au): = 3339.0176 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.6927 YY= -114.1686 ZZ= -104.1926 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3414 YY= -2.8173 ZZ= 7.1587 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.6580 YYYY= -1155.1620 ZZZZ= -708.5012 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.3084 XXZZ= -580.3626 YYZZ= -317.4867 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.499885408295D+02 E-N=-7.084651744599D+03 KE= 2.329845957591D+03 Symmetry AG KE= 6.165030909697D+02 Symmetry B1G KE= 4.348496188715D+02 Symmetry B2G KE= 6.651080295824D+01 Symmetry B3G KE= 4.698312773445D+01 Symmetry AU KE= 4.561552400323D+01 Symmetry B1U KE= 6.739556837038D+01 Symmetry B2U KE= 4.361650547636D+02 Symmetry B3U KE= 6.158231699195D+02 Exact polarizability: 125.329 0.000 105.395 0.000 0.000 90.411 Approx polarizability: 155.106 0.000 148.840 0.000 0.000 133.286 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 --- -0.4550 -0.0039 -0.0025 -0.0024 1.3606 1.6872 Low frequencies --- 16.0957 63.6185 86.1024 Diagonal vibrational polarizability: 102.7443538 67.6349501 47.6174339 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 B2U AU B3G Frequencies -- 16.0957 63.6185 86.1024 Red. masses -- 41.0415 34.9689 47.7846 Frc consts -- 0.0063 0.0834 0.2087 IR Inten -- 0.3303 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 -0.37 0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 4 17 0.37 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 5 17 -0.37 0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 6 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 7 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 8 17 0.37 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 4 5 6 AG B1U B1G Frequencies -- 86.8482 107.7555 111.2568 Red. masses -- 36.1707 44.4511 32.7407 Frc consts -- 0.1607 0.3041 0.2388 IR Inten -- 0.0000 4.5368 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.20 0.00 0.00 0.00 0.00 -0.14 0.00 -0.37 0.00 2 13 -0.20 0.00 0.00 0.00 0.00 -0.14 0.00 0.37 0.00 3 17 -0.45 0.13 0.00 0.00 0.00 0.43 0.39 0.17 0.00 4 17 0.45 0.13 0.00 0.00 0.00 0.43 0.39 -0.17 0.00 5 17 0.45 -0.13 0.00 0.00 0.00 0.43 -0.39 -0.17 0.00 6 35 0.00 0.00 0.15 0.00 0.00 -0.33 0.00 0.00 0.00 7 35 0.00 0.00 -0.15 0.00 0.00 -0.33 0.00 0.00 0.00 8 17 -0.45 -0.13 0.00 0.00 0.00 0.43 -0.39 0.17 0.00 7 8 9 B3U B2G B2U Frequencies -- 125.7781 135.0081 138.3403 Red. masses -- 40.9021 47.2307 39.3050 Frc consts -- 0.3812 0.5072 0.4432 IR Inten -- 8.1132 0.0000 7.0333 Atom AN X Y Z X Y Z X Y Z 1 13 -0.14 0.00 0.00 0.00 0.00 -0.29 0.00 0.34 0.00 2 13 -0.14 0.00 0.00 0.00 0.00 0.29 0.00 0.34 0.00 3 17 0.35 -0.28 0.00 0.00 0.00 -0.36 0.36 0.17 0.00 4 17 0.35 0.28 0.00 0.00 0.00 0.36 -0.36 0.17 0.00 5 17 0.35 -0.28 0.00 0.00 0.00 0.36 0.36 0.17 0.00 6 35 -0.27 0.00 0.00 -0.39 0.00 0.00 0.00 -0.27 0.00 7 35 -0.27 0.00 0.00 0.39 0.00 0.00 0.00 -0.27 0.00 8 17 0.35 0.28 0.00 0.00 0.00 -0.36 -0.36 0.17 0.00 10 11 12 AG B2G B3U Frequencies -- 162.7597 196.9964 241.1171 Red. masses -- 53.7137 30.8512 36.9705 Frc consts -- 0.8384 0.7054 1.2664 IR Inten -- 0.0000 0.0000 100.1220 Atom AN X Y Z X Y Z X Y Z 1 13 0.29 0.00 0.00 0.00 0.00 0.68 0.48 0.00 0.00 2 13 -0.29 0.00 0.00 0.00 0.00 -0.68 0.48 0.00 0.00 3 17 0.15 -0.27 0.00 0.00 0.00 0.02 0.10 0.31 0.00 4 17 -0.15 -0.27 0.00 0.00 0.00 -0.02 0.10 -0.31 0.00 5 17 -0.15 0.27 0.00 0.00 0.00 -0.02 0.10 0.31 0.00 6 35 0.00 0.00 0.48 -0.19 0.00 0.00 -0.25 0.00 0.00 7 35 0.00 0.00 -0.48 0.19 0.00 0.00 -0.25 0.00 0.00 8 17 0.15 0.27 0.00 0.00 0.00 0.02 0.10 -0.31 0.00 13 14 15 AG B1U B3U Frequencies -- 246.8703 341.2590 467.5859 Red. masses -- 36.4838 30.2245 30.5979 Frc consts -- 1.3101 2.0739 3.9415 IR Inten -- 0.0000 160.5603 346.0798 Atom AN X Y Z X Y Z X Y Z 1 13 -0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 2 13 0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 3 17 0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 -0.29 0.00 4 17 -0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 0.29 0.00 5 17 -0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 -0.29 0.00 6 35 0.00 0.00 0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 7 35 0.00 0.00 -0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 8 17 0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 0.29 0.00 16 17 18 AG B1G B2U Frequencies -- 494.1988 609.2649 617.4384 Red. masses -- 30.0715 29.1516 29.0938 Frc consts -- 4.3272 6.3757 6.5349 IR Inten -- 0.0000 0.0000 331.9261 Atom AN X Y Z X Y Z X Y Z 1 13 0.56 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 2 13 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 3 17 0.16 0.26 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 4 17 -0.16 0.26 0.00 0.12 -0.23 0.00 0.12 -0.23 0.00 5 17 -0.16 -0.26 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 6 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 7 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 8 17 0.16 -0.26 0.00 -0.12 0.23 0.00 0.12 -0.23 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 -- 3469.645926034.444276162.17388 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02496 0.01435 0.01406 Rotational constants (GHZ): 0.52015 0.29907 0.29287 Zero-point vibrational energy 25410.4 (Joules/Mol) 6.07324 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.16 91.53 123.88 124.96 155.04 (Kelvin) 160.07 180.97 194.25 199.04 234.17 283.43 346.91 355.19 490.99 672.75 711.04 876.60 888.35 Zero-point correction= 0.009678 (Hartree/Particle) Thermal correction to Energy= 0.022532 Thermal correction to Enthalpy= 0.023476 Thermal correction to Gibbs Free Energy= -0.033439 Sum of electronic and zero-point Energies= -2352.396647 Sum of electronic and thermal Energies= -2352.383794 Sum of electronic and thermal Enthalpies= -2352.382850 Sum of electronic and thermal Free Energies= -2352.439765 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.139 36.943 119.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.468 Vibrational 12.361 30.982 45.853 Vibration 1 0.593 1.986 7.066 Vibration 2 0.597 1.972 4.342 Vibration 3 0.601 1.959 3.747 Vibration 4 0.601 1.958 3.730 Vibration 5 0.606 1.943 3.309 Vibration 6 0.607 1.940 3.247 Vibration 7 0.611 1.927 3.010 Vibration 8 0.613 1.918 2.873 Vibration 9 0.614 1.915 2.827 Vibration 10 0.623 1.888 2.517 Vibration 11 0.636 1.844 2.161 Vibration 12 0.658 1.777 1.795 Vibration 13 0.661 1.768 1.753 Vibration 14 0.721 1.593 1.206 Vibration 15 0.825 1.322 0.744 Vibration 16 0.850 1.263 0.673 Vibration 17 0.968 1.012 0.434 Vibration 18 0.977 0.995 0.421 Q Log10(Q) Ln(Q) Total Bot 0.240385D+16 15.380907 35.415847 Total V=0 0.680172D+20 19.832619 45.666292 Vib (Bot) 0.912273D+01 0.960125 2.210769 Vib (Bot) 1 0.128713D+02 1.109622 2.554998 Vib (Bot) 2 0.324455D+01 0.511154 1.176975 Vib (Bot) 3 0.238950D+01 0.378307 0.871084 Vib (Bot) 4 0.236869D+01 0.374507 0.862335 Vib (Bot) 5 0.190160D+01 0.279120 0.642698 Vib (Bot) 6 0.184040D+01 0.264912 0.609982 Vib (Bot) 7 0.162252D+01 0.210191 0.483982 Vib (Bot) 8 0.150809D+01 0.178428 0.410846 Vib (Bot) 9 0.147048D+01 0.167458 0.385586 Vib (Bot) 10 0.124105D+01 0.093789 0.215956 Vib (Bot) 11 0.101333D+01 0.005752 0.013244 Vib (Bot) 12 0.812804D+00 -0.090014 -0.207266 Vib (Bot) 13 0.791750D+00 -0.101412 -0.233509 Vib (Bot) 14 0.543684D+00 -0.264653 -0.609387 Vib (Bot) 15 0.361467D+00 -0.441931 -1.017584 Vib (Bot) 16 0.334273D+00 -0.475899 -1.095797 Vib (Bot) 17 0.242744D+00 -0.614852 -1.415749 Vib (Bot) 18 0.237491D+00 -0.624353 -1.437627 Vib (V=0) 0.258129D+06 5.411836 12.461214 Vib (V=0) 1 0.133810D+02 1.126488 2.593835 Vib (V=0) 2 0.378285D+01 0.577819 1.330477 Vib (V=0) 3 0.294125D+01 0.468532 1.078835 Vib (V=0) 4 0.292088D+01 0.465514 1.071886 Vib (V=0) 5 0.246624D+01 0.392035 0.902695 Vib (V=0) 6 0.240711D+01 0.381496 0.878426 Vib (V=0) 7 0.219782D+01 0.341991 0.787464 Vib (V=0) 8 0.208882D+01 0.319901 0.736599 Vib (V=0) 9 0.205316D+01 0.312422 0.719379 Vib (V=0) 10 0.183798D+01 0.264342 0.608669 Vib (V=0) 11 0.162997D+01 0.212181 0.488564 Vib (V=0) 12 0.145428D+01 0.162648 0.374511 Vib (V=0) 13 0.143641D+01 0.157279 0.362149 Vib (V=0) 14 0.123864D+01 0.092946 0.214016 Vib (V=0) 15 0.111698D+01 0.048044 0.110624 Vib (V=0) 16 0.110145D+01 0.041964 0.096625 Vib (V=0) 17 0.105581D+01 0.023586 0.054308 Vib (V=0) 18 0.105354D+01 0.022649 0.052152 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.101652D+07 6.007115 13.831893 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000071797 0.000000000 0.000000000 2 13 -0.000071797 0.000000000 0.000000000 3 17 0.000013218 -0.000005079 0.000000000 4 17 -0.000013218 -0.000005079 0.000000000 5 17 -0.000013218 0.000005079 0.000000000 6 35 0.000000000 0.000000000 0.000011666 7 35 0.000000000 0.000000000 -0.000011666 8 17 0.000013218 0.000005079 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071797 RMS 0.000021779 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 --- 0.00042 0.00536 0.01025 0.01520 0.01535 Eigenvalues --- 0.02038 0.02457 0.02870 0.03284 0.04725 Eigenvalues --- 0.06382 0.09882 0.11509 0.15663 0.25875 Eigenvalues --- 0.28491 0.41526 0.42500 Angle between quadratic step and forces= 35.85 degrees. ClnCor: largest displacement from symmetrization is 9.89D-11 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.83D-27 for atom 6. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.27663 0.00007 0.00000 0.00096 0.00096 -3.27567 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.27663 -0.00007 0.00000 -0.00096 -0.00096 3.27567 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 5.20130 0.00001 0.00000 -0.00012 -0.00012 5.20118 Y3 3.45631 -0.00001 0.00000 -0.00041 -0.00041 3.45589 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -5.20130 -0.00001 0.00000 0.00012 0.00012 -5.20118 Y4 3.45631 -0.00001 0.00000 -0.00041 -0.00041 3.45589 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -5.20130 -0.00001 0.00000 0.00012 0.00012 -5.20118 Y5 -3.45631 0.00001 0.00000 0.00041 0.00041 -3.45589 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 3.37578 0.00001 0.00000 0.00050 0.00050 3.37628 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -3.37578 -0.00001 0.00000 -0.00050 -0.00050 -3.37628 X8 5.20130 0.00001 0.00000 -0.00012 -0.00012 5.20118 Y8 -3.45631 0.00001 0.00000 0.00041 0.00041 -3.45589 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000962 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-7.590094D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-4\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\15-Dec-2014 \0\\# freq b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo= read gfinput\\Al2Cl4Br2 frequency5\\0,1\Al,-1.733919,0.,0.\Al,1.733919 ,0.,0.\Cl,2.752409,1.828998,0.\Cl,-2.752409,1.828998,0.\Cl,-2.752409,- 1.828998,0.\Br,0.,0.,1.786385\Br,0.,0.,-1.786385\Cl,2.752409,-1.828998 ,0.\\Version=ES64L-G09RevD.01\State=1-AG\HF=-2352.4063254\RMSD=7.602e- 09\RMSF=2.178e-05\ZeroPoint=0.0096783\Thermal=0.0225316\Dipole=0.,0.,0 .\DipoleDeriv=2.2631905,0.,0.,0.,1.8897984,0.,0.,0.,1.3907205,2.263190 5,0.,0.,0.,1.8897984,0.,0.,0.,1.3907205,-0.6310927,-0.2485919,0.,-0.36 69252,-0.8058259,0.,0.,0.,-0.3269463,-0.6310927,0.2485919,0.,0.3669252 ,-0.8058259,0.,0.,0.,-0.3269463,-0.6310927,-0.2485919,0.,-0.3669252,-0 .8058259,0.,0.,0.,-0.3269463,-1.0010052,0.,0.,0.,-0.2781467,0.,0.,0.,- 0.7368279,-1.0010052,0.,0.,0.,-0.2781467,0.,0.,0.,-0.7368279,-0.631092 7,0.2485919,0.,0.3669252,-0.8058259,0.,0.,0.,-0.3269463\Polar=125.3294 846,0.,105.3950712,0.,0.,90.4110243\PG=D02H [C2(Al1.Al1),C2"(Br1.Br1), SG"(Cl4)]\NImag=0\\0.14507095,0.,0.26360531,0.,0.,0.06601016,-0.015473 73,0.,0.,0.14507095,0.,0.00519010,0.,0.,0.26360531,0.,0.,0.03217310,0. ,0.,0.06601016,0.00273936,-0.00000245,0.,-0.04454166,-0.06420002,0.,0. 04936027,0.00222129,-0.00135963,0.,-0.06149761,-0.12539998,0.,0.069509 54,0.13427677,0.,0.,-0.00463149,0.,0.,-0.00901007,0.,0.,0.00799246,-0. 04454166,0.06420002,0.,0.00273936,0.00000245,0.,-0.00067789,-0.0005651 2,0.,0.04936027,0.06149761,-0.12539998,0.,-0.00222129,-0.00135963,0.,0 .00056512,0.00098777,0.,-0.06950954,0.13427677,0.,0.,-0.00901007,0.,0. ,-0.00463149,0.,0.,0.00062510,0.,0.,0.00799246,-0.04454166,-0.06420002 ,0.,0.00273936,-0.00000245,0.,-0.00064634,-0.00056353,0.,0.00236455,0. 00213293,0.,0.04936027,-0.06149761,-0.12539998,0.,0.00222129,-0.001359 63,0.,-0.00056353,-0.00014626,0.,-0.00213293,-0.00769839,0.,0.06950954 ,0.13427677,0.,0.,-0.00901007,0.,0.,-0.00463149,0.,0.,0.00075706,0.,0. ,0.00276842,0.,0.,0.00799246,-0.02299632,0.,-0.00966818,-0.02299632,0. ,0.00966818,-0.00429915,-0.00348582,0.00510141,-0.00429915,0.00348582, -0.00510141,-0.00429915,-0.00348582,-0.00510141,0.05669476,0.,-0.00763 810,0.,0.,-0.00763810,0.,-0.00372080,-0.00033014,0.00260290,0.00372080 ,-0.00033014,0.00260290,-0.00372080,-0.00033014,-0.00260290,0.,0.01362 576,-0.01894477,0.,-0.03545007,0.01894477,0.,-0.03545007,0.00225200,0. 00068167,0.00074926,-0.00225200,0.00068167,0.00074926,-0.00225200,-0.0 0068167,0.00074926,0.,0.,0.08435063,-0.02299632,0.,0.00966818,-0.02299 632,0.,-0.00966818,-0.00429915,-0.00348582,-0.00510141,-0.00429915,0.0 0348582,0.00510141,-0.00429915,-0.00348582,0.00510141,0.00649447,0.,0. ,0.05669476,0.,-0.00763810,0.,0.,-0.00763810,0.,-0.00372080,-0.0003301 4,-0.00260290,0.00372080,-0.00033014,-0.00260290,-0.00372080,-0.000330 14,0.00260290,0.,0.00297099,0.,0.,0.01362576,0.01894477,0.,-0.03545007 ,-0.01894477,0.,-0.03545007,-0.00225200,-0.00068167,0.00074926,0.00225 200,-0.00068167,0.00074926,0.00225200,0.00068167,0.00074926,0.,0.,-0.0 1644753,0.,0.,0.08435063,0.00273936,0.00000245,0.,-0.04454166,0.064200 02,0.,0.00236455,-0.00213293,0.,-0.00064634,0.00056353,0.,-0.00067789, -0.00056512,0.,-0.00429915,0.00372080,0.00225200,-0.00429915,0.0037208 0,-0.00225200,0.04936027,-0.00222129,-0.00135963,0.,0.06149761,-0.1253 9998,0.,0.00213293,-0.00769839,0.,0.00056353,-0.00014626,0.,0.00056512 ,0.00098777,0.,0.00348582,-0.00033014,-0.00068167,0.00348582,-0.000330 14,0.00068167,-0.06950954,0.13427677,0.,0.,-0.00463149,0.,0.,-0.009010 07,0.,0.,0.00276842,0.,0.,0.00075706,0.,0.,0.00062510,0.00510141,-0.00 260290,0.00074926,-0.00510141,0.00260290,0.00074926,0.,0.,0.00799246\\ -0.00007180,0.,0.,0.00007180,0.,0.,-0.00001322,0.00000508,0.,0.0000132 2,0.00000508,0.,0.00001322,-0.00000508,0.,0.,0.,-0.00001167,0.,0.,0.00 001167,-0.00001322,-0.00000508,0.\\\@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 1 minutes 29.3 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Dec 15 14:07:24 2014.