Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105468/Gau-11946.inp" -scrdir="/home/scan-user-1/run/105468/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11947. 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 7-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8773973.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pse udo=read ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,75=-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; ------------------------------- SJL_Al2Cl4Br2_isomer6_frequency ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 1.82781 -3.26073 Al 0. 0. 1.00381 Al 0. 0. -2.24202 Cl 0. -1.82781 -3.26073 Br 0. -1.98637 2.11607 Br 0. 1.98637 2.11607 Cl 1.62748 0. -0.62246 Cl -1.62748 0. -0.62246 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 17 0 0.000000 1.827809 -3.260726 2 13 0 0.000000 0.000000 1.003810 3 13 0 0.000000 0.000000 -2.242022 4 17 0 0.000000 -1.827809 -3.260726 5 35 0 0.000000 -1.986365 2.116074 6 35 0 0.000000 1.986365 2.116074 7 17 0 1.627477 0.000000 -0.622463 8 17 0 -1.627477 0.000000 -0.622463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 4.639736 0.000000 3 Al 2.092521 3.245832 0.000000 4 Cl 3.655618 4.639736 2.092521 0.000000 5 Br 6.592261 2.276571 4.789431 5.379137 0.000000 6 Br 5.379137 2.276571 4.789431 6.592261 3.972730 7 Cl 3.598611 2.300749 2.296008 3.598611 3.754186 8 Cl 3.598611 2.300749 2.296008 3.598611 3.754186 6 7 8 6 Br 0.000000 7 Cl 3.754186 0.000000 8 Cl 3.754186 3.254954 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),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 17 0 0.000000 1.827809 3.260726 2 13 0 0.000000 0.000000 -1.003810 3 13 0 0.000000 0.000000 2.242022 4 17 0 0.000000 -1.827809 3.260726 5 35 0 0.000000 -1.986365 -2.116074 6 35 0 0.000000 1.986365 -2.116074 7 17 0 -1.627477 0.000000 0.622463 8 17 0 1.627477 0.000000 0.622463 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851650 0.2772055 0.2026136 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 17 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 13 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+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 **** 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 0.1398310000D+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 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 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 830.6372457708 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.03D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 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) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A2) (B2) Virtual (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (A2) (B1) (B1) (A1) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. 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) = -2352.41634373 A.U. after 11 cycles NFock= 11 Conv=0.71D-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= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. 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=37704124. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 2.10D-14 5.56D-09 XBig12= 1.09D+02 4.97D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.10D-14 5.56D-09 XBig12= 1.06D+01 8.76D-01. 18 vectors produced by pass 2 Test12= 2.10D-14 5.56D-09 XBig12= 2.57D-01 9.83D-02. 18 vectors produced by pass 3 Test12= 2.10D-14 5.56D-09 XBig12= 1.29D-02 2.59D-02. 18 vectors produced by pass 4 Test12= 2.10D-14 5.56D-09 XBig12= 5.38D-05 1.38D-03. 18 vectors produced by pass 5 Test12= 2.10D-14 5.56D-09 XBig12= 1.36D-07 4.99D-05. 10 vectors produced by pass 6 Test12= 2.10D-14 5.56D-09 XBig12= 1.78D-10 2.30D-06. 3 vectors produced by pass 7 Test12= 2.10D-14 5.56D-09 XBig12= 3.29D-13 9.69D-08. 1 vectors produced by pass 8 Test12= 2.10D-14 5.56D-09 XBig12= 7.47D-16 6.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 122 with 18 vectors. Isotropic polarizability for W= 0.000000 104.91 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) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B1) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59174-101.59172-101.53679-101.53679 -56.16368 Alpha occ. eigenvalues -- -56.16308 -9.52747 -9.52741 -9.47055 -9.47054 Alpha occ. eigenvalues -- -7.28544 -7.28542 -7.28456 -7.28455 -7.28113 Alpha occ. eigenvalues -- -7.28110 -7.23018 -7.23016 -7.22553 -7.22550 Alpha occ. eigenvalues -- -7.22531 -7.22529 -4.25259 -4.24985 -2.80634 Alpha occ. eigenvalues -- -2.80561 -2.80423 -2.80409 -2.80315 -2.80124 Alpha occ. eigenvalues -- -0.91056 -0.88767 -0.84028 -0.83105 -0.78528 Alpha occ. eigenvalues -- -0.77560 -0.51167 -0.50778 -0.46384 -0.43363 Alpha occ. eigenvalues -- -0.43028 -0.41227 -0.40214 -0.40133 -0.39693 Alpha occ. eigenvalues -- -0.36821 -0.35841 -0.35684 -0.34651 -0.33995 Alpha occ. eigenvalues -- -0.33072 -0.32875 -0.31899 -0.31306 Alpha virt. eigenvalues -- -0.06639 -0.04458 -0.03247 0.01247 0.02148 Alpha virt. eigenvalues -- 0.02846 0.02951 0.05101 0.08382 0.11549 Alpha virt. eigenvalues -- 0.13459 0.14632 0.14966 0.17037 0.18291 Alpha virt. eigenvalues -- 0.19600 0.27895 0.32451 0.32607 0.33290 Alpha virt. eigenvalues -- 0.34201 0.36331 0.36673 0.37538 0.37802 Alpha virt. eigenvalues -- 0.41405 0.43046 0.43278 0.47053 0.48980 Alpha virt. eigenvalues -- 0.51589 0.51789 0.52026 0.53838 0.54726 Alpha virt. eigenvalues -- 0.54974 0.55361 0.55510 0.57971 0.60432 Alpha virt. eigenvalues -- 0.62338 0.62493 0.63291 0.64097 0.65900 Alpha virt. eigenvalues -- 0.66313 0.69519 0.75089 0.79519 0.80653 Alpha virt. eigenvalues -- 0.81894 0.82489 0.84960 0.85107 0.85147 Alpha virt. eigenvalues -- 0.85257 0.85682 0.89872 0.92668 0.96396 Alpha virt. eigenvalues -- 0.98022 1.01106 1.05232 1.06956 1.09198 Alpha virt. eigenvalues -- 1.14464 1.24639 1.27719 19.30640 19.39603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.817448 -0.003766 0.423915 -0.017273 -0.000002 -0.000004 2 Al -0.003766 11.316339 -0.045261 -0.003766 0.443824 0.443824 3 Al 0.423915 -0.045261 11.269126 0.423915 -0.002413 -0.002413 4 Cl -0.017273 -0.003766 0.423915 16.817448 -0.000004 -0.000002 5 Br -0.000002 0.443824 -0.002413 -0.000004 6.763038 -0.017688 6 Br -0.000004 0.443824 -0.002413 -0.000002 -0.017688 6.763038 7 Cl -0.018335 0.193735 0.204295 -0.018335 -0.018258 -0.018258 8 Cl -0.018335 0.193735 0.204295 -0.018335 -0.018258 -0.018258 7 8 1 Cl -0.018335 -0.018335 2 Al 0.193735 0.193735 3 Al 0.204295 0.204295 4 Cl -0.018335 -0.018335 5 Br -0.018258 -0.018258 6 Br -0.018258 -0.018258 7 Cl 16.884245 -0.050032 8 Cl -0.050032 16.884245 Mulliken charges: 1 1 Cl -0.183647 2 Al 0.461337 3 Al 0.524543 4 Cl -0.183647 5 Br -0.150238 6 Br -0.150238 7 Cl -0.159056 8 Cl -0.159056 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183647 2 Al 0.461337 3 Al 0.524543 4 Cl -0.183647 5 Br -0.150238 6 Br -0.150238 7 Cl -0.159056 8 Cl -0.159056 APT charges: 1 1 Cl -0.572833 2 Al 1.802246 3 Al 1.841884 4 Cl -0.572833 5 Br -0.527592 6 Br -0.527592 7 Cl -0.721639 8 Cl -0.721639 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.572833 2 Al 1.802246 3 Al 1.841884 4 Cl -0.572833 5 Br -0.527592 6 Br -0.527592 7 Cl -0.721639 8 Cl -0.721639 Electronic spatial extent (au): = 3014.9315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1908 Tot= 0.1908 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9075 YY= -114.6653 ZZ= -116.6095 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4866 YY= -3.2712 ZZ= -5.2154 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -159.6340 XYY= 0.0000 XXY= 0.0000 XXZ= -45.4357 XZZ= 0.0000 YZZ= 0.0000 YYZ= -52.6334 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.4878 YYYY= -1366.1473 ZZZZ= -3215.4692 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -323.0171 XXZZ= -587.9908 YYZZ= -778.4740 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.306372457708D+02 E-N=-7.244717279943D+03 KE= 2.329924049724D+03 Symmetry A1 KE= 1.231995032817D+03 Symmetry A2 KE= 9.272887327664D+01 Symmetry B1 KE= 5.012885849062D+02 Symmetry B2 KE= 5.039115587241D+02 Exact polarizability: 78.181 0.000 119.605 0.000 0.000 116.958 Approx polarizability: 111.065 0.000 173.281 0.000 0.000 142.543 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.8331 -0.5980 -0.0035 -0.0032 -0.0015 2.0360 Low frequencies --- 18.6229 51.2070 72.2009 Diagonal vibrational polarizability: 40.9910225 70.3535853 98.3004894 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 B2 A2 A1 Frequencies -- 18.6229 51.2070 72.2009 Red. masses -- 43.2370 43.7482 50.8653 Frc consts -- 0.0088 0.0676 0.1562 IR Inten -- 0.4704 0.0000 0.5508 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.28 -0.45 0.60 0.00 0.00 0.00 0.08 -0.46 2 13 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 3 13 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 4 17 0.00 0.28 0.45 -0.60 0.00 0.00 0.00 -0.08 -0.46 5 35 0.00 0.05 -0.31 0.32 0.00 0.00 0.00 -0.25 0.36 6 35 0.00 0.05 0.31 -0.32 0.00 0.00 0.00 0.25 0.36 7 17 0.00 -0.34 0.00 0.00 0.19 0.00 -0.07 0.00 -0.20 8 17 0.00 -0.34 0.00 0.00 -0.19 0.00 0.07 0.00 -0.20 4 5 6 B2 A2 B1 Frequencies -- 98.2298 111.6137 112.0820 Red. masses -- 44.1679 35.8021 35.9645 Frc consts -- 0.2511 0.2628 0.2662 IR Inten -- 0.0485 0.0000 7.5171 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.18 -0.40 -0.32 0.00 0.00 0.28 0.00 0.00 2 13 0.00 0.32 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 3 13 0.00 -0.39 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 4 17 0.00 -0.18 0.40 0.32 0.00 0.00 0.28 0.00 0.00 5 35 0.00 0.19 0.30 0.10 0.00 0.00 0.20 0.00 0.00 6 35 0.00 0.19 -0.30 -0.10 0.00 0.00 0.20 0.00 0.00 7 17 0.00 -0.23 0.00 0.00 0.62 0.00 -0.46 0.00 0.15 8 17 0.00 -0.23 0.00 0.00 -0.62 0.00 -0.46 0.00 -0.15 7 8 9 A1 B1 B2 Frequencies -- 119.9545 159.7036 165.6048 Red. masses -- 40.6214 31.2167 35.4437 Frc consts -- 0.3444 0.4691 0.5727 IR Inten -- 10.5968 1.2071 6.5946 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.30 -0.43 0.31 0.00 0.00 0.00 0.18 0.36 2 13 0.00 0.00 0.37 0.45 0.00 0.00 0.00 0.08 0.00 3 13 0.00 0.00 0.11 -0.56 0.00 0.00 0.00 0.34 0.00 4 17 0.00 -0.30 -0.43 0.31 0.00 0.00 0.00 0.18 -0.36 5 35 0.00 0.28 0.00 -0.07 0.00 0.00 0.00 0.07 0.11 6 35 0.00 -0.28 0.00 -0.07 0.00 0.00 0.00 0.07 -0.11 7 17 -0.08 0.00 0.25 -0.11 0.00 -0.36 0.00 -0.51 0.00 8 17 0.08 0.00 0.25 -0.11 0.00 0.36 0.00 -0.51 0.00 10 11 12 A1 B1 A1 Frequencies -- 186.8061 263.3177 270.5064 Red. masses -- 41.1763 31.0074 38.0521 Frc consts -- 0.8466 1.2667 1.6405 IR Inten -- 1.5807 0.0368 13.6867 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.38 0.06 -0.04 0.00 0.00 0.00 0.23 0.08 2 13 0.00 0.00 0.20 0.51 0.00 0.00 0.00 0.00 -0.19 3 13 0.00 0.00 -0.49 -0.49 0.00 0.00 0.00 0.00 0.30 4 17 0.00 0.38 0.06 -0.04 0.00 0.00 0.00 -0.23 0.08 5 35 0.00 0.28 0.13 0.01 0.00 0.00 0.00 0.18 0.12 6 35 0.00 -0.28 0.13 0.01 0.00 0.00 0.00 -0.18 0.12 7 17 -0.22 0.00 -0.25 0.00 0.00 0.50 0.41 0.00 -0.40 8 17 0.22 0.00 -0.25 0.00 0.00 -0.50 -0.41 0.00 -0.40 13 14 15 A1 B1 A1 Frequencies -- 322.5256 413.0088 418.3533 Red. masses -- 34.3216 29.3510 29.9292 Frc consts -- 2.1035 2.9498 3.0862 IR Inten -- 41.4255 149.5882 308.6665 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.31 -0.17 -0.04 0.00 0.00 0.00 -0.12 -0.06 2 13 0.00 0.00 -0.14 0.58 0.00 0.00 0.00 0.00 0.88 3 13 0.00 0.00 -0.28 0.61 0.00 0.00 0.00 0.00 0.16 4 17 0.00 0.31 -0.17 -0.04 0.00 0.00 0.00 0.12 -0.06 5 35 0.00 0.03 0.02 -0.02 0.00 0.00 0.00 -0.11 -0.07 6 35 0.00 -0.03 0.02 -0.02 0.00 0.00 0.00 0.11 -0.07 7 17 0.49 0.00 0.28 -0.38 0.00 0.00 0.16 0.00 -0.18 8 17 -0.49 0.00 0.28 -0.38 0.00 0.00 -0.16 0.00 -0.18 16 17 18 B2 A1 B2 Frequencies -- 495.3789 502.9208 615.6656 Red. masses -- 30.1795 29.6601 29.0984 Frc consts -- 4.3635 4.4200 6.4984 IR Inten -- 133.8357 105.3392 177.0301 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.02 0.01 0.00 -0.33 -0.20 0.00 -0.32 -0.17 2 13 0.00 0.97 0.00 0.00 0.00 -0.24 0.00 0.04 0.00 3 13 0.00 -0.03 0.00 0.00 0.00 0.78 0.00 0.86 0.00 4 17 0.00 0.02 -0.01 0.00 0.33 -0.20 0.00 -0.32 0.17 5 35 0.00 -0.16 -0.08 0.00 0.02 0.02 0.00 -0.01 0.00 6 35 0.00 -0.16 0.08 0.00 -0.02 0.02 0.00 -0.01 0.00 7 17 0.00 -0.03 0.00 -0.11 0.00 -0.04 0.00 -0.01 0.00 8 17 0.00 -0.03 0.00 0.11 0.00 -0.04 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 13 and mass 26.98154 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3719.850326510.481808907.30495 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 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) 0.02328 0.01330 0.00972 Rotational constants (GHZ): 0.48517 0.27721 0.20261 Zero-point vibrational energy 26304.1 (Joules/Mol) 6.28683 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.79 73.68 103.88 141.33 160.59 (Kelvin) 161.26 172.59 229.78 238.27 268.77 378.85 389.20 464.04 594.23 601.92 712.74 723.59 885.80 Zero-point correction= 0.010019 (Hartree/Particle) Thermal correction to Energy= 0.022569 Thermal correction to Enthalpy= 0.023513 Thermal correction to Gibbs Free Energy= -0.033460 Sum of electronic and zero-point Energies= -2352.406325 Sum of electronic and thermal Energies= -2352.393775 Sum of electronic and thermal Enthalpies= -2352.392831 Sum of electronic and thermal Free Energies= -2352.449804 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.162 36.761 119.909 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.356 Vibrational 12.385 30.800 44.087 Vibration 1 0.593 1.986 6.776 Vibration 2 0.595 1.977 4.770 Vibration 3 0.598 1.967 4.092 Vibration 4 0.604 1.950 3.489 Vibration 5 0.607 1.940 3.241 Vibration 6 0.607 1.939 3.233 Vibration 7 0.609 1.933 3.101 Vibration 8 0.622 1.892 2.553 Vibration 9 0.624 1.885 2.485 Vibration 10 0.632 1.858 2.259 Vibration 11 0.670 1.740 1.640 Vibration 12 0.674 1.728 1.593 Vibration 13 0.708 1.630 1.297 Vibration 14 0.777 1.442 0.916 Vibration 15 0.781 1.430 0.898 Vibration 16 0.851 1.260 0.670 Vibration 17 0.858 1.244 0.651 Vibration 18 0.975 0.999 0.423 Q Log10(Q) Ln(Q) Total Bot 0.245730D+16 15.390458 35.437840 Total V=0 0.997085D+20 19.998732 46.048783 Vib (Bot) 0.360605D+01 0.557032 1.282613 Vib (Bot) 1 0.111237D+02 1.046249 2.409077 Vib (Bot) 2 0.403653D+01 0.606008 1.395385 Vib (Bot) 3 0.285565D+01 0.455705 1.049299 Vib (Bot) 4 0.208997D+01 0.320140 0.737150 Vib (Bot) 5 0.183437D+01 0.263487 0.606702 Vib (Bot) 6 0.182652D+01 0.261625 0.602414 Vib (Bot) 7 0.170364D+01 0.231379 0.532769 Vib (Bot) 8 0.126599D+01 0.102432 0.235858 Vib (Bot) 9 0.121863D+01 0.085873 0.197730 Vib (Bot) 10 0.107261D+01 0.030444 0.070099 Vib (Bot) 11 0.736423D+00 -0.132873 -0.305951 Vib (Bot) 12 0.714259D+00 -0.146144 -0.336510 Vib (Bot) 13 0.581963D+00 -0.235105 -0.541348 Vib (Bot) 14 0.427408D+00 -0.369158 -0.850017 Vib (Bot) 15 0.420243D+00 -0.376499 -0.866922 Vib (Bot) 16 0.333131D+00 -0.477385 -1.099220 Vib (Bot) 17 0.325949D+00 -0.486850 -1.121014 Vib (Bot) 18 0.238619D+00 -0.622296 -1.432889 Vib (V=0) 0.146321D+06 5.165306 11.893556 Vib (V=0) 1 0.116349D+02 1.065763 2.454011 Vib (V=0) 2 0.456738D+01 0.659667 1.518939 Vib (V=0) 3 0.339909D+01 0.531363 1.223508 Vib (V=0) 4 0.264895D+01 0.423073 0.974162 Vib (V=0) 5 0.240129D+01 0.380445 0.876008 Vib (V=0) 6 0.239372D+01 0.379074 0.872850 Vib (V=0) 7 0.227550D+01 0.357077 0.822200 Vib (V=0) 8 0.186116D+01 0.269783 0.621197 Vib (V=0) 9 0.181722D+01 0.259407 0.597308 Vib (V=0) 10 0.168343D+01 0.226195 0.520832 Vib (V=0) 11 0.139012D+01 0.143053 0.329392 Vib (V=0) 12 0.137187D+01 0.137315 0.316178 Vib (V=0) 13 0.126726D+01 0.102864 0.236854 Vib (V=0) 14 0.115778D+01 0.063627 0.146506 Vib (V=0) 15 0.115315D+01 0.061886 0.142497 Vib (V=0) 16 0.110081D+01 0.041714 0.096049 Vib (V=0) 17 0.109686D+01 0.040152 0.092452 Vib (V=0) 18 0.105402D+01 0.022849 0.052612 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.262881D+07 6.419759 14.782041 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000003653 -0.000001107 2 13 0.000000000 0.000000000 -0.000001246 3 13 0.000000000 0.000000000 0.000001262 4 17 0.000000000 -0.000003653 -0.000001107 5 35 0.000000000 0.000000601 0.000000447 6 35 0.000000000 -0.000000601 0.000000447 7 17 -0.000000759 0.000000000 0.000000653 8 17 0.000000759 0.000000000 0.000000653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003653 RMS 0.000001215 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 --- 0.00059 0.00477 0.01084 0.01708 0.01734 Eigenvalues --- 0.01847 0.02290 0.03052 0.03873 0.05478 Eigenvalues --- 0.08326 0.11706 0.13870 0.19237 0.22894 Eigenvalues --- 0.29125 0.32722 0.42306 Angle between quadratic step and forces= 53.36 degrees. ClnCor: largest displacement from symmetrization is 1.47D-11 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.31D-29 for atom 7. TrRot= 0.000000 0.000000 -0.000002 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 3.45406 0.00000 0.00000 0.00004 0.00004 3.45410 Z1 -6.16188 0.00000 0.00000 0.00001 0.00000 -6.16187 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 1.89693 0.00000 0.00000 -0.00001 -0.00002 1.89691 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -4.23681 0.00000 0.00000 -0.00003 -0.00003 -4.23684 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -3.45406 0.00000 0.00000 -0.00004 -0.00004 -3.45410 Z4 -6.16188 0.00000 0.00000 0.00001 0.00000 -6.16187 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -3.75369 0.00000 0.00000 0.00003 0.00003 -3.75366 Z5 3.99880 0.00000 0.00000 0.00003 0.00003 3.99883 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 3.75369 0.00000 0.00000 -0.00003 -0.00003 3.75366 Z6 3.99880 0.00000 0.00000 0.00003 0.00003 3.99883 X7 3.07549 0.00000 0.00000 -0.00001 -0.00001 3.07548 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -1.17628 0.00000 0.00000 -0.00001 -0.00001 -1.17630 X8 -3.07549 0.00000 0.00000 0.00001 0.00001 -3.07548 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -1.17628 0.00000 0.00000 -0.00001 -0.00001 -1.17630 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-1.677972D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-2\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\07-Feb-2015 \0\\# freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseudo=read\\SJL_Al2Cl4Br2_isomer6_frequency\\0,1\Cl,0.,1.827809,-3.2 6072588\Al,0.,0.,1.00381012\Al,0.,0.,-2.24202188\Cl,0.,-1.827809,-3.26 072588\Br,0.,-1.986365,2.11607412\Br,0.,1.986365,2.11607412\Cl,1.62747 687,0.,-0.62246295\Cl,-1.62747687,0.,-0.62246295\\Version=ES64L-G09Rev D.01\State=1-A1\HF=-2352.4163437\RMSD=7.142e-09\RMSF=1.215e-06\ZeroPoi nt=0.0100187\Thermal=0.0225687\Dipole=0.,0.,-0.0750553\DipoleDeriv=-0. 3199554,0.,0.,0.,-0.7955141,0.3346728,0.,0.2328998,-0.6030295,1.275409 3,0.,0.,0.,1.8960656,0.,0.,0.,2.2352622,1.334334,0.,0.,0.,1.8830168,0. ,0.,0.,2.3083002,-0.3199554,0.,0.,0.,-0.7955141,-0.3346728,0.,-0.23289 98,-0.6030295,-0.2823497,0.,0.,0.,-0.7797399,0.2870884,0.,0.2142242,-0 .5206873,-0.2823497,0.,0.,0.,-0.7797399,-0.2870884,0.,-0.2142242,-0.52 06873,-0.7025665,0.,0.0318116,0.,-0.3142872,0.,0.0290502,0.,-1.1480644 ,-0.7025665,0.,-0.0318116,0.,-0.3142872,0.,-0.0290502,0.,-1.1480644\Po lar=78.1806982,0.,119.6053355,0.,0.,116.9578928\PG=C02V [C2(Al1Al1),SG V(Br2Cl2),SGV'(Cl2)]\NImag=0\\0.00811889,0.,0.13532351,0.,-0.07031426, 0.05043799,-0.00461756,0.,0.,0.07698566,0.,-0.00145109,0.00000280,0.,0 .21091177,0.,-0.00266773,0.00319088,0.,0.,0.14600931,-0.00949215,0.,0. ,0.03627628,0.,0.,0.08125501,0.,-0.12567048,0.06362931,0.,0.00565022,0 .,0.,0.26692422,0.,0.06159181,-0.04478592,0.,0.,-0.02302638,0.,0.,0.16 596339,0.00286361,0.,0.,-0.00461756,0.,0.,-0.00949215,0.,0.,0.00811889 ,0.,-0.00805527,-0.00199409,0.,-0.00145109,0.00266773,0.,-0.12567048,- 0.06159181,0.,0.13532351,0.,0.00199409,0.00235915,0.,-0.00000280,0.003 19088,0.,-0.06362931,-0.04478592,0.,0.07031426,0.05043799,0.00060468,0 .,0.,-0.00777300,0.,0.,-0.00397347,0.,0.,0.00047681,0.,0.,0.00663086,0 .,-0.00008460,0.00052242,0.,-0.09749136,0.04765377,0.,-0.00134868,-0.0 0238935,0.,0.00093769,0.00048095,0.,0.10516290,0.,0.00050480,-0.000589 22,0.,0.04844629,-0.03483068,0.,0.00000080,0.00269360,0.,-0.00044832,- 0.00059975,0.,-0.05483534,0.03997353,0.00047681,0.,0.,-0.00777300,0.,0 .,-0.00397347,0.,0.,0.00060468,0.,0.,0.00224271,0.,0.,0.00663086,0.,0. 00093769,-0.00048095,0.,-0.09749136,-0.04765377,0.,-0.00134867,0.00238 935,0.,-0.00008460,-0.00052242,0.,-0.00628836,-0.00159209,0.,0.1051629 0,0.,0.00044832,-0.00059975,0.,-0.04844629,-0.03483068,0.,-0.00000080, 0.00269359,0.,-0.00050480,-0.00058922,0.,0.00159209,0.00175908,0.,0.05 483534,0.03997353,0.00102286,0.00075805,-0.00238287,-0.04424040,0.,0.0 2409937,-0.04530003,0.,-0.02471769,0.00102286,-0.00075805,-0.00238287, 0.00089570,-0.00060186,0.00199871,0.00089570,0.00060186,0.00199871,0.1 0630704,0.00286466,-0.00049988,0.00431738,0.,-0.00933854,0.,0.,-0.0092 6807,0.,-0.00286466,-0.00049988,-0.00431738,-0.00259656,-0.00044380,0. 00396193,0.00259656,-0.00044380,-0.00396193,0.,0.01662777,-0.00557145, 0.00422148,-0.00500657,0.01483183,0.,-0.02985167,-0.01361962,0.,-0.029 37618,-0.00557145,-0.00422148,-0.00500657,0.00467609,0.00348773,-0.004 20328,0.00467609,-0.00348773,-0.00420328,0.00098258,0.,0.06990417,0.00 102286,-0.00075805,0.00238287,-0.04424040,0.,-0.02409937,-0.04530003,0 .,0.02471769,0.00102286,0.00075805,0.00238287,0.00089570,0.00060186,-0 .00199871,0.00089570,-0.00060186,-0.00199871,-0.02060374,0.,-0.0004040 7,0.10630704,-0.00286466,-0.00049988,0.00431738,0.,-0.00933854,0.,0.,- 0.00926807,0.,0.00286466,-0.00049988,-0.00431738,0.00259656,-0.0004438 0,0.00396193,-0.00259656,-0.00044380,-0.00396193,0.,0.00386621,0.,0.,0 .01662777,0.00557145,0.00422148,-0.00500657,-0.01483183,0.,-0.02985167 ,0.01361962,0.,-0.02937618,0.00557145,-0.00422148,-0.00500657,-0.00467 609,0.00348773,-0.00420328,-0.00467609,-0.00348773,-0.00420328,0.00040 407,0.,0.00774338,-0.00098258,0.,0.06990417\\0.,-0.00000365,0.00000111 ,0.,0.,0.00000125,0.,0.,-0.00000126,0.,0.00000365,0.00000111,0.,-0.000 00060,-0.00000045,0.,0.00000060,-0.00000045,0.00000076,0.,-0.00000065, -0.00000076,0.,-0.00000065\\\@ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 2 minutes 20.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Feb 7 14:06:19 2015.