Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106841/Gau-17180.inp" -scrdir="/home/scan-user-1/run/106841/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17181. 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 4-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8994762.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_1_OPT_frequency ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62287 0.46275 Al 0. -1.62287 0.46275 Cl -1.62742 0. 0.46348 Cl 1.62742 0. 0.46348 Cl 0. 2.63142 2.29772 Cl 0. -2.63142 2.29772 Br 0. -2.75005 -1.51303 Br 0. 2.75005 -1.51303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622872 0.462746 2 13 0 0.000000 -1.622872 0.462746 3 17 0 -1.627417 0.000000 0.463481 4 17 0 1.627417 0.000000 0.463481 5 17 0 0.000000 2.631418 2.297720 6 17 0 0.000000 -2.631418 2.297720 7 35 0 0.000000 -2.750051 -1.513034 8 35 0 0.000000 2.750051 -1.513034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245744 0.000000 3 Cl 2.298304 2.298304 0.000000 4 Cl 2.298304 2.298304 3.254834 0.000000 5 Cl 2.093870 4.633153 3.596842 3.596842 0.000000 6 Cl 4.633153 2.093870 3.596842 3.596842 5.262835 7 Br 4.798558 2.274696 3.757377 3.757377 6.594092 8 Br 2.274696 4.798558 3.757377 3.757377 3.812600 6 7 8 6 Cl 0.000000 7 Br 3.812600 0.000000 8 Br 6.594092 5.500101 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622872 0.462747 2 13 0 0.000000 -1.622872 0.462747 3 17 0 -1.627417 0.000000 0.463482 4 17 0 1.627417 0.000000 0.463482 5 17 0 0.000000 2.631418 2.297721 6 17 0 0.000000 -2.631418 2.297721 7 35 0 0.000000 -2.750051 -1.513033 8 35 0 0.000000 2.750051 -1.513033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5369777 0.2520204 0.1961870 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 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.6954130202 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= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.50D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41627779 A.U. after 11 cycles NFock= 11 Conv=0.70D-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 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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=37666744. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+02 4.49D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+01 8.43D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.43D-01 1.53D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.41D-02 2.32D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 9.12D-05 1.78D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 3.05D-07 1.12D-04. 10 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 5.71D-10 3.94D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.32D-12 1.88D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 2.37D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.15D-15 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 104.79 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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59183-101.59181-101.53729-101.53728 -56.16351 Alpha occ. eigenvalues -- -56.16349 -9.52755 -9.52749 -9.47105 -9.47102 Alpha occ. eigenvalues -- -7.28552 -7.28551 -7.28464 -7.28464 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23066 -7.23066 -7.22600 -7.22600 Alpha occ. eigenvalues -- -7.22578 -7.22578 -4.25134 -4.25132 -2.80533 Alpha occ. eigenvalues -- -2.80532 -2.80454 -2.80450 -2.80282 -2.80282 Alpha occ. eigenvalues -- -0.91063 -0.88774 -0.83724 -0.83567 -0.78012 Alpha occ. eigenvalues -- -0.77939 -0.51120 -0.50843 -0.46390 -0.43571 Alpha occ. eigenvalues -- -0.42592 -0.41235 -0.41197 -0.40141 -0.38673 Alpha occ. eigenvalues -- -0.37252 -0.35492 -0.35258 -0.35065 -0.34945 Alpha occ. eigenvalues -- -0.32287 -0.32276 -0.31967 -0.31905 Alpha virt. eigenvalues -- -0.06384 -0.04774 -0.03207 0.01411 0.01932 Alpha virt. eigenvalues -- 0.02803 0.03035 0.05135 0.08360 0.11547 Alpha virt. eigenvalues -- 0.13395 0.14620 0.14927 0.17126 0.18198 Alpha virt. eigenvalues -- 0.19690 0.27899 0.32847 0.33008 0.33485 Alpha virt. eigenvalues -- 0.33664 0.34859 0.37539 0.37718 0.37825 Alpha virt. eigenvalues -- 0.40940 0.43201 0.43772 0.47874 0.47933 Alpha virt. eigenvalues -- 0.50551 0.51312 0.52096 0.53688 0.54148 Alpha virt. eigenvalues -- 0.54374 0.55268 0.55308 0.58693 0.61790 Alpha virt. eigenvalues -- 0.61983 0.63147 0.64125 0.65066 0.65098 Alpha virt. eigenvalues -- 0.66647 0.69243 0.73909 0.79879 0.80721 Alpha virt. eigenvalues -- 0.81571 0.84435 0.84526 0.85537 0.85675 Alpha virt. eigenvalues -- 0.85748 0.86046 0.89704 0.95227 0.95311 Alpha virt. eigenvalues -- 0.97371 0.97510 1.05773 1.06495 1.09194 Alpha virt. eigenvalues -- 1.14454 1.25502 1.25826 19.16217 19.51582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289916 -0.043728 0.199015 0.199015 0.420096 -0.004522 2 Al -0.043728 11.289916 0.199015 0.199015 -0.004522 0.420096 3 Cl 0.199015 0.199015 16.884289 -0.050035 -0.018393 -0.018393 4 Cl 0.199015 0.199015 -0.050035 16.884289 -0.018393 -0.018393 5 Cl 0.420096 -0.004522 -0.018393 -0.018393 16.823471 0.000022 6 Cl -0.004522 0.420096 -0.018393 -0.018393 0.000022 16.823471 7 Br -0.002259 0.449218 -0.018084 -0.018084 -0.000003 -0.017291 8 Br 0.449218 -0.002259 -0.018084 -0.018084 -0.017291 -0.000003 7 8 1 Al -0.002259 0.449218 2 Al 0.449218 -0.002259 3 Cl -0.018084 -0.018084 4 Cl -0.018084 -0.018084 5 Cl -0.000003 -0.017291 6 Cl -0.017291 -0.000003 7 Br 6.755433 0.000004 8 Br 0.000004 6.755433 Mulliken charges: 1 1 Al 0.493250 2 Al 0.493250 3 Cl -0.159329 4 Cl -0.159329 5 Cl -0.184987 6 Cl -0.184987 7 Br -0.148934 8 Br -0.148934 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493250 2 Al 0.493250 3 Cl -0.159329 4 Cl -0.159329 5 Cl -0.184987 6 Cl -0.184987 7 Br -0.148934 8 Br -0.148934 APT charges: 1 1 Al 1.822714 2 Al 1.822714 3 Cl -0.722294 4 Cl -0.722294 5 Cl -0.584228 6 Cl -0.584228 7 Br -0.516193 8 Br -0.516193 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822714 2 Al 1.822714 3 Cl -0.722294 4 Cl -0.722294 5 Cl -0.584228 6 Cl -0.584228 7 Br -0.516193 8 Br -0.516193 Electronic spatial extent (au): = 2834.8855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1894 Tot= 0.1894 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9090 YY= -116.8611 ZZ= -114.4941 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5124 YY= -5.4397 ZZ= -3.0727 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.3698 XYY= 0.0000 XXY= 0.0000 XXZ= -32.8044 XZZ= 0.0000 YZZ= 0.0000 YYZ= -38.0520 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.4500 YYYY= -3095.1046 ZZZZ= -1429.2540 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.3699 XXZZ= -330.7227 YYZZ= -767.7359 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.256954130202D+02 E-N=-7.234815820291D+03 KE= 2.329922371148D+03 Symmetry A1 KE= 1.052371227137D+03 Symmetry A2 KE= 1.119187789891D+02 Symmetry B1 KE= 4.820983179257D+02 Symmetry B2 KE= 6.835340470971D+02 Exact polarizability: 78.154 0.000 117.572 0.000 0.000 118.649 Approx polarizability: 111.032 0.000 143.168 0.000 0.000 171.735 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 --- -1.3482 -0.9291 -0.0023 -0.0014 0.0020 2.2289 Low frequencies --- 17.5183 51.0778 78.6051 Diagonal vibrational polarizability: 41.0285532 98.6068776 71.0852656 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 A1 A2 A1 Frequencies -- 17.5183 51.0778 78.6051 Red. masses -- 51.8350 43.4271 42.2978 Frc consts -- 0.0094 0.0668 0.1540 IR Inten -- 0.4243 0.0000 0.0243 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.09 0.12 0.00 0.00 0.00 0.13 -0.02 2 13 0.00 0.00 0.09 -0.12 0.00 0.00 0.00 -0.13 -0.02 3 17 0.00 0.00 0.39 0.00 0.12 0.00 0.08 0.00 0.15 4 17 0.00 0.00 0.39 0.00 -0.12 0.00 -0.08 0.00 0.15 5 17 0.00 0.37 -0.12 0.61 0.00 0.00 0.00 0.55 -0.25 6 17 0.00 -0.37 -0.12 -0.61 0.00 0.00 0.00 -0.55 -0.25 7 35 0.00 0.41 -0.15 0.31 0.00 0.00 0.00 -0.29 0.06 8 35 0.00 -0.41 -0.15 -0.31 0.00 0.00 0.00 0.29 0.06 4 5 6 B2 B1 B2 Frequencies -- 98.6517 103.4310 120.6387 Red. masses -- 42.0267 37.8930 38.6703 Frc consts -- 0.2410 0.2388 0.3316 IR Inten -- 0.2088 2.5938 12.8659 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.15 0.36 -0.24 0.00 0.00 0.00 -0.28 0.00 2 13 0.00 0.15 -0.36 -0.24 0.00 0.00 0.00 -0.28 0.00 3 17 0.00 0.17 0.00 -0.31 0.00 0.55 0.00 -0.29 0.00 4 17 0.00 0.17 0.00 -0.31 0.00 -0.55 0.00 -0.29 0.00 5 17 0.00 0.38 0.25 0.02 0.00 0.00 0.00 0.37 -0.38 6 17 0.00 0.38 -0.25 0.02 0.00 0.00 0.00 0.37 0.38 7 35 0.00 -0.30 -0.15 0.21 0.00 0.00 0.00 0.06 -0.23 8 35 0.00 -0.30 0.15 0.21 0.00 0.00 0.00 0.06 0.23 7 8 9 B1 A2 A1 Frequencies -- 122.3832 156.7261 158.2732 Red. masses -- 34.1998 31.3213 41.1945 Frc consts -- 0.3018 0.4533 0.6080 IR Inten -- 6.0993 0.0000 5.2385 Atom AN X Y Z X Y Z X Y Z 1 13 0.25 0.00 0.00 0.53 0.00 0.00 0.00 0.06 -0.15 2 13 0.25 0.00 0.00 -0.53 0.00 0.00 0.00 -0.06 -0.15 3 17 0.36 0.00 0.34 0.00 0.38 0.00 0.02 0.00 0.55 4 17 0.36 0.00 -0.34 0.00 -0.38 0.00 -0.02 0.00 0.55 5 17 -0.43 0.00 0.00 -0.26 0.00 0.00 0.00 -0.30 0.05 6 17 -0.43 0.00 0.00 0.26 0.00 0.00 0.00 0.30 0.05 7 35 -0.05 0.00 0.00 0.09 0.00 0.00 0.00 -0.17 -0.21 8 35 -0.05 0.00 0.00 -0.09 0.00 0.00 0.00 0.17 -0.21 10 11 12 A1 A2 B2 Frequencies -- 193.9840 263.3911 278.6586 Red. masses -- 35.0620 31.0018 38.2721 Frc consts -- 0.7774 1.2672 1.7510 IR Inten -- 1.5149 0.0000 25.9804 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.39 0.17 -0.50 0.00 0.00 0.00 -0.11 -0.18 2 13 0.00 -0.39 0.17 0.50 0.00 0.00 0.00 -0.11 0.18 3 17 0.27 0.00 -0.14 0.00 0.50 0.00 0.00 0.52 0.00 4 17 -0.27 0.00 -0.14 0.00 -0.50 0.00 0.00 0.52 0.00 5 17 0.00 0.14 0.42 -0.04 0.00 0.00 0.00 -0.20 -0.32 6 17 0.00 -0.14 0.42 0.04 0.00 0.00 0.00 -0.20 0.32 7 35 0.00 -0.02 -0.18 0.01 0.00 0.00 0.00 -0.10 -0.19 8 35 0.00 0.02 -0.18 -0.01 0.00 0.00 0.00 -0.10 0.19 13 14 15 A1 B1 B2 Frequencies -- 308.3063 412.9016 419.6340 Red. masses -- 36.3823 29.3564 30.2193 Frc consts -- 2.0375 2.9488 3.1353 IR Inten -- 2.1976 149.1612 408.5612 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.04 -0.13 0.59 0.00 0.00 0.00 0.60 -0.23 2 13 0.00 -0.04 -0.13 0.59 0.00 0.00 0.00 0.60 0.23 3 17 0.63 0.00 0.03 -0.38 0.00 0.00 0.00 -0.21 0.00 4 17 -0.63 0.00 0.03 -0.38 0.00 0.00 0.00 -0.21 0.00 5 17 0.00 -0.15 -0.20 -0.04 0.00 0.00 0.00 -0.09 -0.12 6 17 0.00 0.15 -0.20 -0.04 0.00 0.00 0.00 -0.09 0.12 7 35 0.00 0.07 0.12 -0.02 0.00 0.00 0.00 -0.07 -0.12 8 35 0.00 -0.07 0.12 -0.02 0.00 0.00 0.00 -0.07 0.12 16 17 18 A1 B2 A1 Frequencies -- 460.9299 570.9200 582.9379 Red. masses -- 29.6018 29.4410 29.3176 Frc consts -- 3.7054 5.6540 5.8698 IR Inten -- 35.8466 33.8815 276.4795 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.61 -0.26 0.00 0.15 0.59 0.00 0.19 0.58 2 13 0.00 -0.61 -0.26 0.00 0.15 -0.59 0.00 -0.19 0.58 3 17 -0.19 0.00 0.02 0.00 -0.01 0.00 -0.03 0.00 -0.02 4 17 0.19 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 -0.02 5 17 0.00 -0.07 -0.08 0.00 -0.17 -0.31 0.00 -0.17 -0.31 6 17 0.00 0.07 -0.08 0.00 -0.17 0.31 0.00 0.17 -0.31 7 35 0.00 0.07 0.11 0.00 0.03 0.06 0.00 -0.02 -0.05 8 35 0.00 -0.07 0.11 0.00 0.03 -0.06 0.00 0.02 -0.05 ------------------- - 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 -- 3360.924107161.091809199.08618 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02577 0.01210 0.00942 Rotational constants (GHZ): 0.53698 0.25202 0.19619 Zero-point vibrational energy 26311.7 (Joules/Mol) 6.28864 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.20 73.49 113.10 141.94 148.81 (Kelvin) 173.57 176.08 225.49 227.72 279.10 378.96 400.93 443.58 594.07 603.76 663.17 821.43 838.72 Zero-point correction= 0.010022 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.033469 Sum of electronic and zero-point Energies= -2352.406256 Sum of electronic and thermal Energies= -2352.393711 Sum of electronic and thermal Enthalpies= -2352.392767 Sum of electronic and thermal Free Energies= -2352.449747 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.764 119.925 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.382 Vibrational 12.383 30.802 44.077 Vibration 1 0.593 1.986 6.897 Vibration 2 0.595 1.977 4.775 Vibration 3 0.600 1.964 3.925 Vibration 4 0.604 1.950 3.481 Vibration 5 0.605 1.946 3.389 Vibration 6 0.609 1.932 3.090 Vibration 7 0.610 1.930 3.062 Vibration 8 0.620 1.895 2.589 Vibration 9 0.621 1.893 2.570 Vibration 10 0.635 1.848 2.189 Vibration 11 0.670 1.740 1.639 Vibration 12 0.679 1.713 1.542 Vibration 13 0.698 1.658 1.371 Vibration 14 0.777 1.442 0.916 Vibration 15 0.782 1.428 0.893 Vibration 16 0.819 1.337 0.763 Vibration 17 0.927 1.094 0.502 Vibration 18 0.940 1.068 0.480 Q Log10(Q) Ln(Q) Total Bot 0.248117D+16 15.394657 35.447508 Total V=0 0.100985D+21 20.004257 46.061504 Vib (Bot) 0.359403D+01 0.555581 1.279273 Vib (Bot) 1 0.118255D+02 1.072820 2.470260 Vib (Bot) 2 0.404679D+01 0.607111 1.397924 Vib (Bot) 3 0.262054D+01 0.418391 0.963380 Vib (Bot) 4 0.208087D+01 0.318244 0.732784 Vib (Bot) 5 0.198286D+01 0.297292 0.684541 Vib (Bot) 6 0.169371D+01 0.228840 0.526922 Vib (Bot) 7 0.166889D+01 0.222427 0.512157 Vib (Bot) 8 0.129122D+01 0.110999 0.255584 Vib (Bot) 9 0.127800D+01 0.106529 0.245293 Vib (Bot) 10 0.103023D+01 0.012933 0.029780 Vib (Bot) 11 0.736191D+00 -0.133010 -0.306266 Vib (Bot) 12 0.690442D+00 -0.160873 -0.370423 Vib (Bot) 13 0.613930D+00 -0.211881 -0.487875 Vib (Bot) 14 0.427553D+00 -0.369010 -0.849677 Vib (Bot) 15 0.418552D+00 -0.378251 -0.870955 Vib (Bot) 16 0.368727D+00 -0.433295 -0.997699 Vib (Bot) 17 0.269329D+00 -0.569716 -1.311820 Vib (Bot) 18 0.260634D+00 -0.583969 -1.344637 Vib (V=0) 0.146279D+06 5.165182 11.893270 Vib (V=0) 1 0.123361D+02 1.091177 2.512529 Vib (V=0) 2 0.457756D+01 0.660634 1.521167 Vib (V=0) 3 0.316781D+01 0.500760 1.153042 Vib (V=0) 4 0.264009D+01 0.421619 0.970815 Vib (V=0) 5 0.254493D+01 0.405676 0.934103 Vib (V=0) 6 0.226597D+01 0.355255 0.818004 Vib (V=0) 7 0.224218D+01 0.350670 0.807447 Vib (V=0) 8 0.188464D+01 0.275229 0.633739 Vib (V=0) 9 0.187232D+01 0.272381 0.627180 Vib (V=0) 10 0.164515D+01 0.216206 0.497832 Vib (V=0) 11 0.138993D+01 0.142993 0.329254 Vib (V=0) 12 0.135247D+01 0.131129 0.301935 Vib (V=0) 13 0.129178D+01 0.111187 0.256018 Vib (V=0) 14 0.115788D+01 0.063662 0.146588 Vib (V=0) 15 0.115206D+01 0.061476 0.141554 Vib (V=0) 16 0.112126D+01 0.049705 0.114450 Vib (V=0) 17 0.106792D+01 0.028541 0.065717 Vib (V=0) 18 0.106385D+01 0.026882 0.061897 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.266322D+07 6.425408 14.795048 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000001682 0.000020017 2 13 0.000000000 -0.000001682 0.000020017 3 17 -0.000004300 0.000000000 -0.000026622 4 17 0.000004300 0.000000000 -0.000026622 5 17 0.000000000 -0.000004312 0.000001986 6 17 0.000000000 0.000004312 0.000001986 7 35 0.000000000 -0.000007063 0.000004619 8 35 0.000000000 0.000007063 0.000004619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026622 RMS 0.000010102 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 --- 0.00061 0.00475 0.01112 0.01637 0.01658 Eigenvalues --- 0.01963 0.02238 0.03007 0.03867 0.05401 Eigenvalues --- 0.08335 0.11765 0.13725 0.19232 0.23336 Eigenvalues --- 0.26902 0.37860 0.39168 Angle between quadratic step and forces= 54.12 degrees. ClnCor: largest displacement from symmetrization is 8.74D-10 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.82D-27 for atom 4. TrRot= 0.000000 0.000000 -0.000914 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 3.06678 0.00000 0.00000 -0.00001 -0.00001 3.06677 Z1 0.87446 0.00002 0.00000 -0.00043 -0.00134 0.87312 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -3.06678 0.00000 0.00000 0.00001 0.00001 -3.06677 Z2 0.87446 0.00002 0.00000 -0.00043 -0.00134 0.87312 X3 -3.07537 0.00000 0.00000 -0.00004 -0.00004 -3.07542 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 0.87585 -0.00003 0.00000 -0.01542 -0.01634 0.85952 X4 3.07537 0.00000 0.00000 0.00004 0.00004 3.07542 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.87585 -0.00003 0.00000 -0.01542 -0.01634 0.85952 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 4.97266 0.00000 0.00000 -0.01741 -0.01741 4.95525 Z5 4.34206 0.00000 0.00000 0.00915 0.00824 4.35030 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -4.97266 0.00000 0.00000 0.01741 0.01741 -4.95525 Z6 4.34206 0.00000 0.00000 0.00915 0.00824 4.35030 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -5.19684 -0.00001 0.00000 -0.01886 -0.01886 -5.21570 Z7 -2.85922 0.00000 0.00000 0.01036 0.00944 -2.84978 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 5.19684 0.00001 0.00000 0.01886 0.01886 5.21570 Z8 -2.85922 0.00000 0.00000 0.01036 0.00944 -2.84978 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.018856 0.001800 NO RMS Displacement 0.009506 0.001200 NO Predicted change in Energy=-6.764563D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-4\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\04-Mar-2015 \0\\# freq b3lyp/gen geom=connectivity pseudo=read gfinput integral=gr id=ultrafine\\LL_isomer_1_OPT_frequency\\0,1\Al,0.,1.62287194,0.462746 37\Al,0.,-1.62287194,0.46274637\Cl,-1.62741693,0.,0.46348117\Cl,1.6274 1693,0.,0.46348117\Cl,0.,2.63141761,2.29771954\Cl,0.,-2.63141761,2.297 71954\Br,0.,-2.75005071,-1.51303441\Br,0.,2.75005071,-1.51303441\\Vers ion=ES64L-G09RevD.01\State=1-A1\HF=-2352.4162778\RMSD=7.045e-09\RMSF=1 .010e-05\ZeroPoint=0.0100216\Thermal=0.0225669\Dipole=0.,0.,0.0745034\ DipoleDeriv=1.3037754,0.,0.,0.,2.2737666,-0.0173718,0.,-0.030009,1.890 6013,1.3037754,0.,0.,0.,2.2737665,0.0173717,0.,0.030009,1.8906013,-0.7 026994,0.,0.0223027,0.,-1.1508364,0.,0.0119928,0.,-0.3133457,-0.702699 4,0.,-0.0223027,0.,-1.1508364,0.,-0.0119928,0.,-0.3133457,-0.3114698,0 .,0.,0.,-0.585482,-0.2361258,0.,-0.3125115,-0.855731,-0.3114698,0.,0., 0.,-0.585482,0.2361258,0.,0.3125115,-0.855731,-0.2896062,0.,0.,0.,-0.5 374481,-0.2117195,0.,-0.3046517,-0.7215246,-0.2896062,0.,0.,0.,-0.5374 481,0.2117195,0.,0.3046517,-0.7215246\Polar=78.1541798,0.,117.5715881, 0.,0.,118.6494094\PG=C02V [SGV(Al2Br2Cl2),SGV'(Cl2)]\NImag=0\\0.079024 25,0.,0.15609679,0.,0.01260647,0.23896251,0.03627299,0.,0.,0.07902425, 0.,-0.02303414,0.00018375,0.,0.15609679,0.,-0.00018375,0.00565879,0.,- 0.01260647,0.23896251,-0.04479434,-0.02441936,0.00003463,-0.04479434,0 .02441936,0.00003463,0.10635187,-0.01428285,-0.02962087,0.00016443,0.0 1428285,-0.02962087,-0.00016443,0.,0.06986907,0.00043751,0.00050241,-0 .00930230,0.00043751,-0.00050241,-0.00930230,0.00008323,0.,0.01661420, -0.04479434,0.02441936,-0.00003463,-0.04479434,-0.02441936,-0.00003463 ,-0.02060702,0.,-0.00021249,0.10635187,0.01428285,-0.02962087,0.000164 43,-0.01428285,-0.02962087,-0.00016443,0.,0.00773435,0.,0.,0.06986907, -0.00043751,0.00050241,-0.00930230,-0.00043751,-0.00050241,-0.00930230 ,0.00021249,0.,0.00387515,-0.00008323,0.,0.01661420,-0.00910204,0.,0., -0.00459037,0.,0.,0.00101900,-0.00537583,-0.00291596,0.00101900,0.0053 7583,0.00291596,0.00799459,0.,-0.04368832,-0.06258355,0.,0.00315215,0. 00004186,-0.00237029,-0.00482990,-0.00441618,0.00237029,-0.00482990,-0 .00441618,0.,0.04942397,0.,-0.06138166,-0.12623116,0.,0.00256291,-0.00 153610,-0.00076718,-0.00400730,-0.00049231,0.00076718,-0.00400730,-0.0 0049231,0.,0.06941646,0.13482938,-0.00459037,0.,0.,-0.00910204,0.,0.,0 .00101900,0.00537583,-0.00291596,0.00101900,-0.00537583,0.00291596,0.0 0054650,0.,0.,0.00799459,0.,0.00315215,-0.00004186,0.,-0.04368832,0.06 258355,0.00237029,-0.00482990,0.00441618,-0.00237029,-0.00482990,0.004 41618,0.,-0.00067390,-0.00051340,0.,0.04942397,0.,-0.00256291,-0.00153 610,0.,0.06138166,-0.12623116,-0.00076718,0.00400730,-0.00049231,0.000 76718,0.00400730,-0.00049231,0.,0.00051340,0.00105676,0.,-0.06941646,0 .13482938,-0.00399619,0.,0.,-0.00801996,0.,0.,0.00090291,0.00481867,0. 00254308,0.00090291,-0.00481867,-0.00254308,0.00060384,0.,0.,0.0025094 8,0.,0.,0.00667862,0.,0.00273329,-0.00003811,0.,-0.03601802,-0.0495444 4,0.00199922,-0.00435093,-0.00387149,-0.00199922,-0.00435093,-0.003871 49,0.,-0.00058857,-0.00049318,0.,0.00203448,0.00157654,0.,0.04108163,0 .,0.00246609,-0.00126544,0.,-0.04805094,-0.09698400,0.00058468,-0.0036 5694,-0.00045007,-0.00058468,-0.00365694,-0.00045007,0.,-0.00053017,-0 .00008495,0.,-0.00197436,-0.00704932,0.,0.05582272,0.10545318,-0.00801 996,0.,0.,-0.00399619,0.,0.,0.00090291,-0.00481867,0.00254308,0.000902 91,0.00481867,-0.00254308,0.00250948,0.,0.,0.00060384,0.,0.,0.00041840 ,0.,0.,0.00667862,0.,-0.03601802,0.04954444,0.,0.00273329,0.00003811,- 0.00199922,-0.00435093,0.00387149,0.00199922,-0.00435093,0.00387149,0. ,0.00203448,-0.00157654,0.,-0.00058857,0.00049318,0.,-0.00054094,-0.00 041946,0.,0.04108163,0.,0.04805094,-0.09698400,0.,-0.00246609,-0.00126 544,0.00058468,0.00365694,-0.00045007,-0.00058468,0.00365694,-0.000450 07,0.,0.00197436,-0.00704932,0.,0.00053017,-0.00008495,0.,0.00041946,0 .00083067,0.,-0.05582272,0.10545318\\0.,-0.00000168,-0.00002002,0.,0.0 0000168,-0.00002002,0.00000430,0.,0.00002662,-0.00000430,0.,0.00002662 ,0.,0.00000431,-0.00000199,0.,-0.00000431,-0.00000199,0.,0.00000706,-0 .00000462,0.,-0.00000706,-0.00000462\\\@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 2 minutes 38.2 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Wed Mar 4 23:24:06 2015.