Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106857/Gau-22844.inp" -scrdir="/home/scan-user-1/run/106857/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22845. 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 5-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9002553.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity pseudo=read gfinput integral=grid=u ltrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------- LL_isomer_4_OPT_frequency ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.7334 0. 0. Al 1.7334 0. 0. Cl -2.75264 -1.82856 0. Cl -2.75264 1.82856 0. Cl 2.75264 1.82856 0. Cl 2.75264 -1.82856 0. Br 0. 0. -1.78668 Br 0. 0. 1.78668 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 -1.733401 0.000000 0.000000 2 13 0 1.733401 0.000000 0.000000 3 17 0 -2.752640 -1.828559 0.000000 4 17 0 -2.752640 1.828559 0.000000 5 17 0 2.752640 1.828559 0.000000 6 17 0 2.752640 -1.828559 0.000000 7 35 0 0.000000 0.000000 -1.786683 8 35 0 0.000000 0.000000 1.786683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466802 0.000000 3 Cl 2.093437 4.844398 0.000000 4 Cl 2.093437 4.844398 3.657118 0.000000 5 Cl 4.844398 2.093437 6.609283 5.505279 0.000000 6 Cl 4.844398 2.093437 5.505279 6.609283 3.657118 7 Br 2.489360 2.489360 3.756713 3.756713 3.756713 8 Br 2.489360 2.489360 3.756713 3.756713 3.756713 6 7 8 6 Cl 0.000000 7 Br 3.756713 0.000000 8 Br 3.756713 3.573366 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 -1.733401 0.000000 0.000000 2 13 0 1.733401 0.000000 0.000000 3 17 0 -2.752640 1.828559 0.000000 4 17 0 -2.752640 -1.828559 0.000000 5 17 0 2.752640 -1.828559 0.000000 6 17 0 2.752640 1.828559 0.000000 7 35 0 0.000000 0.000000 1.786683 8 35 0 0.000000 0.000000 -1.786683 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201816 0.2990988 0.2928319 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 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 750.0228755225 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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) = -2352.40632549 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 3.63D+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 8.53D-01. 12 vectors produced by pass 2 Test12= 3.15D-14 8.33D-09 XBig12= 3.32D-01 1.71D-01. 12 vectors produced by pass 3 Test12= 3.15D-14 8.33D-09 XBig12= 2.60D-02 3.25D-02. 12 vectors produced by pass 4 Test12= 3.15D-14 8.33D-09 XBig12= 2.76D-04 4.82D-03. 12 vectors produced by pass 5 Test12= 3.15D-14 8.33D-09 XBig12= 3.66D-06 4.56D-04. 11 vectors produced by pass 6 Test12= 3.15D-14 8.33D-09 XBig12= 1.19D-08 2.02D-05. 4 vectors produced by pass 7 Test12= 3.15D-14 8.33D-09 XBig12= 4.04D-11 1.31D-06. 3 vectors produced by pass 8 Test12= 3.15D-14 8.33D-09 XBig12= 1.03D-13 6.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.29D-15 Solved reduced A of dimension 90 with 12 vectors. Isotropic polarizability for W= 0.000000 107.04 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 -- -101.53734-101.53734-101.53733-101.53732 -56.15907 Alpha occ. eigenvalues -- -56.15906 -9.47113 -9.47111 -9.47108 -9.47108 Alpha occ. eigenvalues -- -7.23076 -7.23076 -7.23074 -7.23074 -7.22606 Alpha occ. eigenvalues -- -7.22605 -7.22603 -7.22603 -7.22587 -7.22585 Alpha occ. eigenvalues -- -7.22585 -7.22584 -4.24815 -4.24815 -2.80226 Alpha occ. eigenvalues -- -2.80226 -2.80143 -2.80143 -2.79926 -2.79925 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83146 -0.83134 -0.83026 Alpha occ. eigenvalues -- -0.82362 -0.49395 -0.48452 -0.43059 -0.42576 Alpha occ. eigenvalues -- -0.41811 -0.40558 -0.40317 -0.38054 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35662 -0.35472 -0.34942 Alpha occ. eigenvalues -- -0.34691 -0.34238 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06868 -0.06249 -0.03017 0.01478 0.01665 Alpha virt. eigenvalues -- 0.02759 0.02916 0.04712 0.08945 0.11973 Alpha virt. eigenvalues -- 0.13535 0.14951 0.16250 0.17931 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32016 0.32839 0.32973 0.33801 Alpha virt. eigenvalues -- 0.34031 0.34117 0.34782 0.41248 0.43196 Alpha virt. eigenvalues -- 0.43427 0.43576 0.45081 0.45512 0.46132 Alpha virt. eigenvalues -- 0.48472 0.50122 0.50685 0.53933 0.55139 Alpha virt. eigenvalues -- 0.55989 0.57297 0.59706 0.60598 0.61078 Alpha virt. eigenvalues -- 0.61900 0.62571 0.62888 0.64004 0.67430 Alpha virt. eigenvalues -- 0.68126 0.68427 0.79573 0.84946 0.85003 Alpha virt. eigenvalues -- 0.85079 0.85221 0.85303 0.85404 0.85562 Alpha virt. eigenvalues -- 0.86536 0.89329 0.90273 0.91718 0.92679 Alpha virt. eigenvalues -- 0.94962 0.95380 0.98991 1.01990 1.20463 Alpha virt. eigenvalues -- 1.21257 1.27174 1.27702 19.05621 19.81287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303503 -0.036927 0.412334 0.412334 -0.004221 -0.004221 2 Al -0.036927 11.303503 -0.004221 -0.004221 0.412334 0.412334 3 Cl 0.412334 -0.004221 16.828104 -0.017329 -0.000001 0.000047 4 Cl 0.412334 -0.004221 -0.017329 16.828104 0.000047 -0.000001 5 Cl -0.004221 0.412334 -0.000001 0.000047 16.828104 -0.017329 6 Cl -0.004221 0.412334 0.000047 -0.000001 -0.017329 16.828104 7 Br 0.213331 0.213331 -0.017810 -0.017810 -0.017810 -0.017810 8 Br 0.213331 0.213331 -0.017810 -0.017810 -0.017810 -0.017810 7 8 1 Al 0.213331 0.213331 2 Al 0.213331 0.213331 3 Cl -0.017810 -0.017810 4 Cl -0.017810 -0.017810 5 Cl -0.017810 -0.017810 6 Cl -0.017810 -0.017810 7 Br 6.815797 -0.047309 8 Br -0.047309 6.815797 Mulliken charges: 1 1 Al 0.490537 2 Al 0.490537 3 Cl -0.183314 4 Cl -0.183314 5 Cl -0.183314 6 Cl -0.183314 7 Br -0.123909 8 Br -0.123909 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490537 2 Al 0.490537 3 Cl -0.183314 4 Cl -0.183314 5 Cl -0.183314 6 Cl -0.183314 7 Br -0.123909 8 Br -0.123909 APT charges: 1 1 Al 1.847806 2 Al 1.847806 3 Cl -0.587971 4 Cl -0.587971 5 Cl -0.587971 6 Cl -0.587971 7 Br -0.671865 8 Br -0.671865 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.847806 2 Al 1.847806 3 Cl -0.587971 4 Cl -0.587971 5 Cl -0.587971 6 Cl -0.587971 7 Br -0.671865 8 Br -0.671865 Electronic spatial extent (au): = 3338.8330 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= -115.7167 YY= -114.1674 ZZ= -104.1838 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3607 YY= -2.8114 ZZ= 7.1722 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= -2991.9449 YYYY= -1154.7357 ZZZZ= -708.5960 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.2370 XXZZ= -580.4320 YYZZ= -317.4322 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500228755225D+02 E-N=-7.084721130048D+03 KE= 2.329846414874D+03 Symmetry AG KE= 6.165032280306D+02 Symmetry B1G KE= 4.348499534134D+02 Symmetry B2G KE= 6.651073592962D+01 Symmetry B3G KE= 4.698318050930D+01 Symmetry AU KE= 4.561559287970D+01 Symmetry B1U KE= 6.739541007499D+01 Symmetry B2U KE= 4.361653984145D+02 Symmetry B3U KE= 6.158229156222D+02 Exact polarizability: 125.338 0.000 105.366 0.000 0.000 90.430 Approx polarizability: 155.122 0.000 148.786 0.000 0.000 133.328 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 --- -0.4957 0.0010 0.0021 0.0023 0.4843 0.8103 Low frequencies --- 16.0191 63.5832 86.0889 Diagonal vibrational polarizability: 102.6546731 68.1393451 47.6104012 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 -- 16.0191 63.5832 86.0889 Red. masses -- 41.0424 34.9689 47.7772 Frc consts -- 0.0062 0.0833 0.2086 IR Inten -- 0.3320 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 0.06 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 17 -0.37 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 7 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 8 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 4 5 6 AG B1U B1G Frequencies -- 86.8569 107.7676 111.2301 Red. masses -- 36.1734 44.4483 32.7394 Frc consts -- 0.1608 0.3041 0.2387 IR Inten -- 0.0000 4.5432 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 17 -0.45 0.13 0.00 0.00 0.00 0.43 0.39 0.17 0.00 7 35 0.00 0.00 0.15 0.00 0.00 -0.33 0.00 0.00 0.00 8 35 0.00 0.00 -0.15 0.00 0.00 -0.33 0.00 0.00 0.00 7 8 9 B3U B2G B2U Frequencies -- 125.8013 134.9910 138.3371 Red. masses -- 40.9016 47.2206 39.3032 Frc consts -- 0.3814 0.5070 0.4432 IR Inten -- 8.1096 0.0000 7.0351 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 17 0.35 -0.28 0.00 0.00 0.00 0.36 -0.36 -0.17 0.00 7 35 -0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.27 0.00 8 35 -0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 0.00 10 11 12 AG B2G B3U Frequencies -- 162.7479 197.1332 241.1270 Red. masses -- 53.7075 30.8541 36.9742 Frc consts -- 0.8381 0.7065 1.2666 IR Inten -- 0.0000 0.0000 99.9879 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 17 0.15 -0.27 0.00 0.00 0.00 0.02 0.10 0.31 0.00 7 35 0.00 0.00 0.48 -0.19 0.00 0.00 -0.25 0.00 0.00 8 35 0.00 0.00 -0.48 0.19 0.00 0.00 -0.25 0.00 0.00 13 14 15 AG B1U B3U Frequencies -- 246.8914 341.3617 467.7457 Red. masses -- 36.4868 30.2259 30.5957 Frc consts -- 1.3104 2.0752 3.9439 IR Inten -- 0.0000 160.5727 346.2150 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 17 0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 -0.29 0.00 7 35 0.00 0.00 0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 8 35 0.00 0.00 -0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 16 17 18 AG B1G B2U Frequencies -- 494.3685 609.1982 617.3756 Red. masses -- 30.0695 29.1523 29.0944 Frc consts -- 4.3299 6.3744 6.5337 IR Inten -- 0.0000 0.0000 331.8115 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 17 0.16 0.26 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 7 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 8 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3469.444676033.930686163.06246 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 0.01405 Rotational constants (GHZ): 0.52018 0.29910 0.29283 Zero-point vibrational energy 25412.4 (Joules/Mol) 6.07371 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.05 91.48 123.86 124.97 155.05 (Kelvin) 160.04 181.00 194.22 199.04 234.16 283.63 346.93 355.22 491.14 672.98 711.29 876.50 888.26 Zero-point correction= 0.009679 (Hartree/Particle) Thermal correction to Energy= 0.022532 Thermal correction to Enthalpy= 0.023476 Thermal correction to Gibbs Free Energy= -0.033443 Sum of electronic and zero-point Energies= -2352.396646 Sum of electronic and thermal Energies= -2352.383793 Sum of electronic and thermal Enthalpies= -2352.382849 Sum of electronic and thermal Free Energies= -2352.439768 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.139 36.942 119.796 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.468 Vibrational 12.362 30.981 45.862 Vibration 1 0.593 1.986 7.075 Vibration 2 0.597 1.972 4.343 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 3.009 Vibration 8 0.613 1.918 2.874 Vibration 9 0.614 1.915 2.827 Vibration 10 0.623 1.888 2.518 Vibration 11 0.637 1.844 2.160 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 0.672 Vibration 17 0.968 1.012 0.434 Vibration 18 0.977 0.995 0.421 Q Log10(Q) Ln(Q) Total Bot 0.241274D+16 15.382511 35.419541 Total V=0 0.683233D+20 19.834569 45.670782 Vib (Bot) 0.915648D+01 0.961728 2.214461 Vib (Bot) 1 0.129329D+02 1.111697 2.559776 Vib (Bot) 2 0.324636D+01 0.511397 1.177535 Vib (Bot) 3 0.238988D+01 0.378376 0.871244 Vib (Bot) 4 0.236844D+01 0.374463 0.862233 Vib (Bot) 5 0.190139D+01 0.279071 0.642584 Vib (Bot) 6 0.184085D+01 0.265018 0.610227 Vib (Bot) 7 0.162221D+01 0.210108 0.483792 Vib (Bot) 8 0.150829D+01 0.178485 0.410977 Vib (Bot) 9 0.147051D+01 0.167469 0.385611 Vib (Bot) 10 0.124114D+01 0.093822 0.216033 Vib (Bot) 11 0.101258D+01 0.005428 0.012498 Vib (Bot) 12 0.812767D+00 -0.090034 -0.207311 Vib (Bot) 13 0.791675D+00 -0.101453 -0.233605 Vib (Bot) 14 0.543485D+00 -0.264812 -0.609753 Vib (Bot) 15 0.361295D+00 -0.442138 -1.018060 Vib (Bot) 16 0.334109D+00 -0.476112 -1.096289 Vib (Bot) 17 0.242787D+00 -0.614774 -1.415570 Vib (Bot) 18 0.237531D+00 -0.624281 -1.437459 Vib (V=0) 0.259290D+06 5.413786 12.465703 Vib (V=0) 1 0.134426D+02 1.128483 2.598427 Vib (V=0) 2 0.378464D+01 0.578025 1.330951 Vib (V=0) 3 0.294162D+01 0.468587 1.078962 Vib (V=0) 4 0.292065D+01 0.465479 1.071805 Vib (V=0) 5 0.246603D+01 0.391998 0.902610 Vib (V=0) 6 0.240754D+01 0.381574 0.878607 Vib (V=0) 7 0.219752D+01 0.341933 0.787330 Vib (V=0) 8 0.208901D+01 0.319940 0.736688 Vib (V=0) 9 0.205319D+01 0.312430 0.719396 Vib (V=0) 10 0.183807D+01 0.264362 0.608717 Vib (V=0) 11 0.162930D+01 0.212000 0.488148 Vib (V=0) 12 0.145425D+01 0.162639 0.374489 Vib (V=0) 13 0.143635D+01 0.157260 0.362104 Vib (V=0) 14 0.123850D+01 0.092895 0.213898 Vib (V=0) 15 0.111687D+01 0.048004 0.110534 Vib (V=0) 16 0.110136D+01 0.041928 0.096542 Vib (V=0) 17 0.105583D+01 0.023593 0.054326 Vib (V=0) 18 0.105355D+01 0.022656 0.052168 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 0.000000324 0.000000000 0.000000000 2 13 -0.000000324 0.000000000 0.000000000 3 17 0.000001964 -0.000020534 0.000000000 4 17 0.000001964 0.000020534 0.000000000 5 17 -0.000001964 0.000020534 0.000000000 6 17 -0.000001964 -0.000020534 0.000000000 7 35 0.000000000 0.000000000 0.000009672 8 35 0.000000000 0.000000000 -0.000009672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020534 RMS 0.000008872 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 0.00535 0.01025 0.01520 0.01534 Eigenvalues --- 0.02038 0.02458 0.02870 0.03284 0.04725 Eigenvalues --- 0.06389 0.09883 0.11510 0.15674 0.25891 Eigenvalues --- 0.28509 0.41518 0.42493 Angle between quadratic step and forces= 48.75 degrees. ClnCor: largest displacement from symmetrization is 4.47D-11 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.08D-28 for atom 8. 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 -3.27565 0.00000 0.00000 -0.00002 -0.00002 -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 3.27565 0.00000 0.00000 0.00002 0.00002 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 -5.20174 0.00000 0.00000 0.00056 0.00056 -5.20118 Y3 -3.45548 -0.00002 0.00000 -0.00042 -0.00042 -3.45589 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -5.20174 0.00000 0.00000 0.00056 0.00056 -5.20118 Y4 3.45548 0.00002 0.00000 0.00042 0.00042 3.45589 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 5.20174 0.00000 0.00000 -0.00056 -0.00056 5.20118 Y5 3.45548 0.00002 0.00000 0.00042 0.00042 3.45589 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 5.20174 0.00000 0.00000 -0.00056 -0.00056 5.20118 Y6 -3.45548 -0.00002 0.00000 -0.00042 -0.00042 -3.45589 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -3.37634 0.00001 0.00000 0.00006 0.00006 -3.37628 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 3.37634 -0.00001 0.00000 -0.00006 -0.00006 3.37628 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000555 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-1.995784D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-3\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\05-Mar-2015 \0\\# freq b3lyp/gen geom=connectivity pseudo=read gfinput integral=gr id=ultrafine\\LL_isomer_4_OPT_frequency\\0,1\Al,-1.73340079,0.,0.\Al,1 .73340079,0.,0.\Cl,-2.7526397,-1.82855918,0.\Cl,-2.7526397,1.82855918, 0.\Cl,2.7526397,1.82855918,0.\Cl,2.7526397,-1.82855918,0.\Br,0.,0.,-1. 78668315\Br,0.,0.,1.78668315\\Version=ES64L-G09RevD.01\State=1-AG\HF=- 2352.4063255\RMSD=7.597e-09\RMSF=8.872e-06\ZeroPoint=0.0096791\Thermal =0.022532\Dipole=0.,0.,0.\DipoleDeriv=2.2631808,0.,0.,0.,1.8894368,0., 0.,0.,1.3907998,2.2631808,0.,0.,0.,1.8894368,0.,0.,0.,1.3907998,-0.631 2674,-0.2487836,0.,-0.3668481,-0.8057074,0.,0.,0.,-0.3269367,-0.631267 4,0.2487836,0.,0.3668481,-0.8057074,0.,0.,0.,-0.3269367,-0.6312674,-0. 2487836,0.,-0.3668481,-0.8057074,0.,0.,0.,-0.3269367,-0.6312674,0.2487 836,0.,0.3668481,-0.8057074,0.,0.,0.,-0.3269367,-1.0006459,0.,0.,0.,-0 .278022,0.,0.,0.,-0.7369263,-1.0006459,0.,0.,0.,-0.278022,0.,0.,0.,-0. 7369263\Polar=125.3381351,0.,105.3659128,0.,0.,90.4298476\PG=D02H [C2( Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]\NImag=0\\0.14520860,0.,0.26351621,0.,0 .,0.06605707,-0.01548543,0.,0.,0.14520860,0.,0.00519522,0.,0.,0.263516 21,0.,0.,0.03218103,0.,0.,0.06605707,-0.04459452,-0.06423835,0.,0.0027 3992,-0.00000188,0.,0.04941019,-0.06153582,-0.12535770,0.,0.00222006,- 0.00135916,0.,0.06954471,0.13424886,0.,0.,-0.00900931,0.,0.,-0.0046314 0,0.,0.,0.00798952,-0.04459452,0.06423835,0.,0.00273992,0.00000188,0., 0.00236569,-0.00213380,0.,0.04941019,0.06153582,-0.12535770,0.,-0.0022 2006,-0.00135916,0.,0.00213380,-0.00771560,0.,-0.06954471,0.13424886,0 .,0.,-0.00900931,0.,0.,-0.00463140,0.,0.,0.00277132,0.,0.,0.00798952,0 .00273992,-0.00000188,0.,-0.04459452,-0.06423835,0.,-0.00064644,-0.000 56334,0.,-0.00067832,0.00056501,0.,0.04941019,0.00222006,-0.00135916,0 .,-0.06153582,-0.12535770,0.,-0.00056334,-0.00014592,0.,-0.00056501,0. 00098707,0.,0.06954471,0.13424886,0.,0.,-0.00463140,0.,0.,-0.00900931, 0.,0.,0.00075684,0.,0.,0.00062499,0.,0.,0.00798952,0.00273992,0.000001 88,0.,-0.04459452,0.06423835,0.,-0.00067832,-0.00056501,0.,-0.00064644 ,0.00056334,0.,0.00236569,-0.00213380,0.,0.04941019,-0.00222006,-0.001 35916,0.,0.06153582,-0.12535770,0.,0.00056501,0.00098707,0.,0.00056334 ,-0.00014592,0.,0.00213380,-0.00771560,0.,-0.06954471,0.13424886,0.,0. ,-0.00463140,0.,0.,-0.00900931,0.,0.,0.00062499,0.,0.,0.00075684,0.,0. ,0.00277132,0.,0.,0.00798952,-0.02300699,0.,0.00969160,-0.02300699,0., -0.00969160,-0.00429826,-0.00348339,0.00510012,-0.00429826,0.00348339, 0.00510012,-0.00429826,-0.00348339,-0.00510012,-0.00429826,0.00348339, -0.00510012,0.05671988,0.,-0.00763886,0.,0.,-0.00763886,0.,-0.00371997 ,-0.00032878,0.00260271,0.00371997,-0.00032878,-0.00260271,-0.00371997 ,-0.00032878,-0.00260271,0.00371997,-0.00032878,0.00260271,0.,0.013624 37,0.01896101,0.,-0.03547834,-0.01896101,0.,-0.03547834,0.00225178,0.0 0068125,0.00074901,0.00225178,-0.00068125,0.00074902,-0.00225178,-0.00 068125,0.00074902,-0.00225178,0.00068125,0.00074902,0.,0.,0.08437851,- 0.02300699,0.,-0.00969160,-0.02300699,0.,0.00969160,-0.00429826,-0.003 48339,-0.00510012,-0.00429826,0.00348339,-0.00510012,-0.00429826,-0.00 348339,0.00510012,-0.00429826,0.00348339,0.00510012,0.00648715,0.,0.,0 .05671988,0.,-0.00763886,0.,0.,-0.00763886,0.,-0.00371997,-0.00032878, -0.00260271,0.00371997,-0.00032878,0.00260271,-0.00371997,-0.00032878, 0.00260271,0.00371997,-0.00032878,-0.00260271,0.,0.00296846,0.,0.,0.01 362437,-0.01896101,0.,-0.03547834,0.01896101,0.,-0.03547834,-0.0022517 8,-0.00068125,0.00074902,-0.00225178,0.00068125,0.00074902,0.00225178, 0.00068125,0.00074902,0.00225178,-0.00068125,0.00074901,0.,0.,-0.01641 790,0.,0.,0.08437851\\-0.00000032,0.,0.,0.00000032,0.,0.,-0.00000196,0 .00002053,0.,-0.00000196,-0.00002053,0.,0.00000196,-0.00002053,0.,0.00 000196,0.00002053,0.,0.,0.,-0.00000967,0.,0.,0.00000967\\\@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 1 minutes 29.4 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Mar 5 09:47:32 2015.