Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105487/Gau-30036.inp" -scrdir="/home/scan-user-1/run/105487/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30037. 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.8774204.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; ------------------- Al2Cl4Br2 frequency ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62286 0.46088 Al 0. -1.62286 0.46088 Cl 1.62744 0. 0.4537 Cl -1.62744 0. 0.4537 Cl 0. 2.62217 2.3009 Br 0. -2.76006 -1.50913 Br 0. 2.76006 -1.50913 Cl 0. -2.62217 2.3009 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 1.622859 0.460879 2 13 0 0.000000 -1.622859 0.460879 3 17 0 1.627437 0.000000 0.453695 4 17 0 -1.627437 0.000000 0.453695 5 17 0 0.000000 2.622174 2.300903 6 35 0 0.000000 -2.760058 -1.509131 7 35 0 0.000000 2.760058 -1.509131 8 17 0 0.000000 -2.622174 2.300903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245718 0.000000 3 Cl 2.298320 2.298320 0.000000 4 Cl 2.298320 2.298320 3.254874 0.000000 5 Cl 2.093876 4.626661 3.596738 3.596738 0.000000 6 Br 4.805299 2.274678 3.757547 3.757547 6.594299 7 Br 2.274678 4.805299 3.757547 3.757547 3.812528 8 Cl 4.626661 2.093876 3.596738 3.596738 5.244348 6 7 8 6 Br 0.000000 7 Br 5.520116 0.000000 8 Cl 3.812528 6.594299 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 1.622859 0.460879 2 13 0 0.000000 -1.622859 0.460879 3 17 0 1.627437 0.000000 0.453695 4 17 0 -1.627437 0.000000 0.453695 5 17 0 0.000000 2.622174 2.300903 6 35 0 0.000000 -2.760058 -1.509131 7 35 0 0.000000 2.760058 -1.509131 8 17 0 0.000000 -2.622174 2.300903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378624 0.2513549 0.1959017 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 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 825.8235342036 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 5.49D-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) = -2352.41627846 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= 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 8.45D-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= 8.95D-05 1.78D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.99D-07 1.11D-04. 10 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 5.65D-10 3.98D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.31D-12 1.87D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 2.34D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 104.80 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 -- -101.59183-101.59181-101.53727-101.53726 -56.16351 Alpha occ. eigenvalues -- -56.16349 -9.52755 -9.52749 -9.47103 -9.47100 Alpha occ. eigenvalues -- -7.28553 -7.28551 -7.28464 -7.28464 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23065 -7.23064 -7.22598 -7.22598 Alpha occ. eigenvalues -- -7.22576 -7.22576 -4.25134 -4.25132 -2.80533 Alpha occ. eigenvalues -- -2.80533 -2.80454 -2.80451 -2.80283 -2.80282 Alpha occ. eigenvalues -- -0.91063 -0.88774 -0.83721 -0.83566 -0.78014 Alpha occ. eigenvalues -- -0.77941 -0.51120 -0.50844 -0.46389 -0.43576 Alpha occ. eigenvalues -- -0.42584 -0.41237 -0.41200 -0.40141 -0.38669 Alpha occ. eigenvalues -- -0.37257 -0.35486 -0.35258 -0.35065 -0.34942 Alpha occ. eigenvalues -- -0.32292 -0.32277 -0.31972 -0.31904 Alpha virt. eigenvalues -- -0.06384 -0.04775 -0.03207 0.01410 0.01941 Alpha virt. eigenvalues -- 0.02803 0.03027 0.05135 0.08359 0.11547 Alpha virt. eigenvalues -- 0.13388 0.14620 0.14930 0.17125 0.18201 Alpha virt. eigenvalues -- 0.19685 0.27900 0.32838 0.33001 0.33490 Alpha virt. eigenvalues -- 0.33674 0.34868 0.37529 0.37707 0.37832 Alpha virt. eigenvalues -- 0.40935 0.43206 0.43773 0.47858 0.47933 Alpha virt. eigenvalues -- 0.50570 0.51292 0.52094 0.53699 0.54154 Alpha virt. eigenvalues -- 0.54393 0.55274 0.55290 0.58695 0.61776 Alpha virt. eigenvalues -- 0.61980 0.63119 0.64137 0.65058 0.65090 Alpha virt. eigenvalues -- 0.66690 0.69198 0.74002 0.79891 0.80707 Alpha virt. eigenvalues -- 0.81569 0.84438 0.84527 0.85541 0.85674 Alpha virt. eigenvalues -- 0.85762 0.86035 0.89701 0.95223 0.95319 Alpha virt. eigenvalues -- 0.97359 0.97530 1.05754 1.06501 1.09192 Alpha virt. eigenvalues -- 1.14453 1.25498 1.25839 19.15996 19.51551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289908 -0.043703 0.199009 0.199009 0.420033 -0.002305 2 Al -0.043703 11.289908 0.199009 0.199009 -0.004519 0.449324 3 Cl 0.199009 0.199009 16.884297 -0.050028 -0.018400 -0.018077 4 Cl 0.199009 0.199009 -0.050028 16.884297 -0.018400 -0.018077 5 Cl 0.420033 -0.004519 -0.018400 -0.018400 16.823575 -0.000003 6 Br -0.002305 0.449324 -0.018077 -0.018077 -0.000003 6.755310 7 Br 0.449324 -0.002305 -0.018077 -0.018077 -0.017287 0.000004 8 Cl -0.004519 0.420033 -0.018400 -0.018400 0.000022 -0.017287 7 8 1 Al 0.449324 -0.004519 2 Al -0.002305 0.420033 3 Cl -0.018077 -0.018400 4 Cl -0.018077 -0.018400 5 Cl -0.017287 0.000022 6 Br 0.000004 -0.017287 7 Br 6.755310 -0.000003 8 Cl -0.000003 16.823575 Mulliken charges: 1 1 Al 0.493242 2 Al 0.493242 3 Cl -0.159333 4 Cl -0.159333 5 Cl -0.185020 6 Br -0.148890 7 Br -0.148890 8 Cl -0.185020 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493242 2 Al 0.493242 3 Cl -0.159333 4 Cl -0.159333 5 Cl -0.185020 6 Br -0.148890 7 Br -0.148890 8 Cl -0.185020 APT charges: 1 1 Al 1.822803 2 Al 1.822803 3 Cl -0.722345 4 Cl -0.722345 5 Cl -0.584117 6 Br -0.516341 7 Br -0.516341 8 Cl -0.584117 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822803 2 Al 1.822803 3 Cl -0.722345 4 Cl -0.722345 5 Cl -0.584117 6 Br -0.516341 7 Br -0.516341 8 Cl -0.584117 Electronic spatial extent (au): = 2831.7015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1730 Tot= 0.1730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9092 YY= -116.8675 ZZ= -114.5067 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5186 YY= -5.4397 ZZ= -3.0788 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.1264 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7350 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.8621 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.4602 YYYY= -3097.9496 ZZZZ= -1427.8589 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.8461 XXZZ= -330.4859 YYZZ= -767.8088 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.258235342036D+02 E-N=-7.235072250903D+03 KE= 2.329922257686D+03 Symmetry A1 KE= 1.052370616285D+03 Symmetry A2 KE= 1.119185582480D+02 Symmetry B1 KE= 4.820986273658D+02 Symmetry B2 KE= 6.835344557880D+02 Exact polarizability: 78.152 0.000 117.674 0.000 0.000 118.571 Approx polarizability: 111.028 0.000 143.314 0.000 0.000 171.593 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 --- -1.3471 -0.7287 -0.0035 -0.0034 -0.0033 2.1924 Low frequencies --- 17.4939 51.1433 78.5269 Diagonal vibrational polarizability: 41.0473609 98.6961219 71.3003444 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 -- 17.4939 51.1433 78.5269 Red. masses -- 51.7127 43.3380 42.3568 Frc consts -- 0.0093 0.0668 0.1539 IR Inten -- 0.4262 0.0000 0.0211 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 -0.03 2 13 0.00 0.00 0.09 -0.12 0.00 0.00 0.00 -0.13 -0.03 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 35 0.00 0.41 -0.15 0.31 0.00 0.00 0.00 -0.29 0.06 7 35 0.00 -0.41 -0.15 -0.31 0.00 0.00 0.00 0.29 0.06 8 17 0.00 -0.37 -0.12 -0.61 0.00 0.00 0.00 -0.55 -0.25 4 5 6 B2 B1 B2 Frequencies -- 98.7706 103.0559 120.5805 Red. masses -- 41.9857 37.9242 38.6488 Frc consts -- 0.2413 0.2373 0.3311 IR Inten -- 0.1878 2.6221 12.8979 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 0.01 2 13 0.00 -0.15 0.36 0.24 0.00 0.00 0.00 0.28 -0.01 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 35 0.00 0.30 0.14 -0.21 0.00 0.00 0.00 -0.06 0.23 7 35 0.00 0.30 -0.14 -0.21 0.00 0.00 0.00 -0.06 -0.23 8 17 0.00 -0.38 0.25 -0.02 0.00 0.00 0.00 -0.37 -0.38 7 8 9 B1 A2 A1 Frequencies -- 122.7310 156.7024 158.2580 Red. masses -- 34.1966 31.3230 41.2170 Frc consts -- 0.3035 0.4532 0.6082 IR Inten -- 6.0769 0.0000 5.1977 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 -0.35 0.00 -0.38 0.00 -0.02 0.00 0.55 4 17 0.36 0.00 0.35 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 35 -0.05 0.00 0.00 0.09 0.00 0.00 0.00 -0.17 -0.21 7 35 -0.05 0.00 0.00 -0.09 0.00 0.00 0.00 0.17 -0.21 8 17 -0.43 0.00 0.00 0.26 0.00 0.00 0.00 0.30 0.05 10 11 12 A1 A2 B2 Frequencies -- 193.9086 263.3664 278.5839 Red. masses -- 35.0719 31.0019 38.2828 Frc consts -- 0.7770 1.2669 1.7505 IR Inten -- 1.5726 0.0000 25.9172 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.39 0.18 0.50 0.00 0.00 0.00 -0.11 -0.18 2 13 0.00 -0.39 0.18 -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 35 0.00 -0.02 -0.18 -0.01 0.00 0.00 0.00 -0.11 -0.19 7 35 0.00 0.02 -0.18 0.01 0.00 0.00 0.00 -0.11 0.19 8 17 0.00 -0.14 0.42 -0.04 0.00 0.00 0.00 -0.20 0.32 13 14 15 A1 B1 B2 Frequencies -- 308.3875 412.8781 419.7052 Red. masses -- 36.3726 29.3564 30.2186 Frc consts -- 2.0381 2.9485 3.1363 IR Inten -- 2.2085 149.1532 409.8864 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 -0.04 -0.38 0.00 0.00 0.00 -0.21 0.00 4 17 -0.63 0.00 -0.04 -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 35 0.00 -0.07 -0.12 -0.02 0.00 0.00 0.00 -0.08 -0.12 7 35 0.00 0.07 -0.12 -0.02 0.00 0.00 0.00 -0.08 0.12 8 17 0.00 -0.15 0.20 -0.04 0.00 0.00 0.00 -0.09 0.12 16 17 18 A1 B2 A1 Frequencies -- 460.9688 570.8748 582.9086 Red. masses -- 29.5998 29.4415 29.3185 Frc consts -- 3.7058 5.6532 5.8694 IR Inten -- 34.9067 32.6926 277.4164 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 35 0.00 0.07 0.11 0.00 0.03 0.06 0.00 -0.02 -0.05 7 35 0.00 -0.07 0.11 0.00 0.03 -0.06 0.00 0.02 -0.05 8 17 0.00 0.07 -0.08 0.00 -0.17 0.31 0.00 0.17 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3355.395957180.051629212.48522 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) 0.02581 0.01206 0.00940 Rotational constants (GHZ): 0.53786 0.25135 0.19590 Zero-point vibrational energy 26310.9 (Joules/Mol) 6.28846 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.17 73.58 112.98 142.11 148.27 (Kelvin) 173.49 176.58 225.46 227.70 278.99 378.92 400.82 443.70 594.04 603.86 663.23 821.36 838.67 Zero-point correction= 0.010021 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.033472 Sum of electronic and zero-point Energies= -2352.406257 Sum of electronic and thermal Energies= -2352.393712 Sum of electronic and thermal Enthalpies= -2352.392767 Sum of electronic and thermal Free Energies= -2352.449750 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.764 119.931 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.384 Vibrational 12.383 30.802 44.080 Vibration 1 0.593 1.986 6.900 Vibration 2 0.595 1.977 4.773 Vibration 3 0.600 1.964 3.927 Vibration 4 0.604 1.950 3.478 Vibration 5 0.605 1.947 3.396 Vibration 6 0.609 1.932 3.091 Vibration 7 0.610 1.930 3.057 Vibration 8 0.620 1.895 2.589 Vibration 9 0.621 1.893 2.571 Vibration 10 0.635 1.848 2.190 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 0.917 Vibration 15 0.782 1.427 0.893 Vibration 16 0.819 1.337 0.763 Vibration 17 0.927 1.094 0.503 Vibration 18 0.940 1.068 0.480 Q Log10(Q) Ln(Q) Total Bot 0.248890D+16 15.396008 35.450619 Total V=0 0.101269D+21 20.005479 46.064317 Vib (Bot) 0.360081D+01 0.556400 1.281158 Vib (Bot) 1 0.118420D+02 1.073426 2.471654 Vib (Bot) 2 0.404158D+01 0.606552 1.396637 Vib (Bot) 3 0.262318D+01 0.418828 0.964387 Vib (Bot) 4 0.207831D+01 0.317711 0.731556 Vib (Bot) 5 0.199023D+01 0.298903 0.688249 Vib (Bot) 6 0.169455D+01 0.229055 0.527419 Vib (Bot) 7 0.166402D+01 0.221159 0.509236 Vib (Bot) 8 0.129142D+01 0.111067 0.255742 Vib (Bot) 9 0.127812D+01 0.106573 0.245393 Vib (Bot) 10 0.103066D+01 0.013114 0.030196 Vib (Bot) 11 0.736269D+00 -0.132964 -0.306160 Vib (Bot) 12 0.690654D+00 -0.160739 -0.370116 Vib (Bot) 13 0.613739D+00 -0.212016 -0.488185 Vib (Bot) 14 0.427585D+00 -0.368977 -0.849602 Vib (Bot) 15 0.418458D+00 -0.378348 -0.871179 Vib (Bot) 16 0.368684D+00 -0.433346 -0.997816 Vib (Bot) 17 0.269363D+00 -0.569662 -1.311696 Vib (Bot) 18 0.260655D+00 -0.583934 -1.344558 Vib (V=0) 0.146511D+06 5.165870 11.894856 Vib (V=0) 1 0.123526D+02 1.091757 2.513864 Vib (V=0) 2 0.457240D+01 0.660144 1.520037 Vib (V=0) 3 0.317041D+01 0.501115 1.153860 Vib (V=0) 4 0.263761D+01 0.421211 0.969874 Vib (V=0) 5 0.255207D+01 0.406893 0.936906 Vib (V=0) 6 0.226678D+01 0.355409 0.818360 Vib (V=0) 7 0.223752D+01 0.349766 0.805366 Vib (V=0) 8 0.188483D+01 0.275273 0.633840 Vib (V=0) 9 0.187244D+01 0.272409 0.627244 Vib (V=0) 10 0.164554D+01 0.216307 0.498066 Vib (V=0) 11 0.139000D+01 0.143013 0.329300 Vib (V=0) 12 0.135264D+01 0.131184 0.302062 Vib (V=0) 13 0.129163D+01 0.111138 0.255904 Vib (V=0) 14 0.115790D+01 0.063670 0.146606 Vib (V=0) 15 0.115200D+01 0.061453 0.141502 Vib (V=0) 16 0.112123D+01 0.049695 0.114427 Vib (V=0) 17 0.106794D+01 0.028547 0.065732 Vib (V=0) 18 0.106386D+01 0.026886 0.061906 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.266649D+07 6.425940 14.796275 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000001561 0.000003716 2 13 0.000000000 0.000001561 0.000003716 3 17 -0.000001410 0.000000000 -0.000001443 4 17 0.000001410 0.000000000 -0.000001443 5 17 0.000000000 -0.000000045 0.000000322 6 35 0.000000000 -0.000000157 -0.000002595 7 35 0.000000000 0.000000157 -0.000002595 8 17 0.000000000 0.000000045 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003716 RMS 0.000001505 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 0.01628 0.01659 Eigenvalues --- 0.01973 0.02235 0.03007 0.03867 0.05400 Eigenvalues --- 0.08333 0.11763 0.13727 0.19230 0.23341 Eigenvalues --- 0.26905 0.37856 0.39166 Angle between quadratic step and forces= 62.84 degrees. ClnCor: largest displacement from symmetrization is 1.01D-11 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.90D-29 for atom 4. TrRot= 0.000000 0.000000 0.000003 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 3.06676 0.00000 0.00000 -0.00001 -0.00001 3.06675 Z1 0.87094 0.00000 0.00000 0.00003 0.00003 0.87096 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -3.06676 0.00000 0.00000 0.00001 0.00001 -3.06675 Z2 0.87094 0.00000 0.00000 0.00003 0.00003 0.87096 X3 3.07541 0.00000 0.00000 -0.00001 -0.00001 3.07541 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 0.85736 0.00000 0.00000 -0.00002 -0.00002 0.85734 X4 -3.07541 0.00000 0.00000 0.00001 0.00001 -3.07541 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.85736 0.00000 0.00000 -0.00002 -0.00002 0.85734 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 4.95519 0.00000 0.00000 -0.00001 -0.00001 4.95518 Z5 4.34808 0.00000 0.00000 0.00002 0.00003 4.34810 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -5.21575 0.00000 0.00000 0.00008 0.00008 -5.21567 Z6 -2.85184 0.00000 0.00000 -0.00004 -0.00004 -2.85188 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 5.21575 0.00000 0.00000 -0.00008 -0.00008 5.21567 Z7 -2.85184 0.00000 0.00000 -0.00004 -0.00004 -2.85188 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -4.95519 0.00000 0.00000 0.00001 0.00001 -4.95518 Z8 4.34808 0.00000 0.00000 0.00002 0.00003 4.34810 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000084 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-2.424445D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-3\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\07-Feb-2015 \0\\# freq b3lyp/gen geom=connectivity pseudo=read gfinput integral=gr id=ultrafine\\Al2Cl4Br2 frequency\\0,1\Al,0.,1.622859,0.460879\Al,0.,- 1.622859,0.460879\Cl,1.627437,0.,0.453695\Cl,-1.627437,0.,0.453695\Cl, 0.,2.622174,2.300903\Br,0.,-2.760058,-1.509131\Br,0.,2.760058,-1.50913 1\Cl,0.,-2.622174,2.300903\\Version=ES64L-G09RevD.01\State=1-A1\HF=-23 52.4162785\RMSD=7.121e-09\RMSF=1.505e-06\ZeroPoint=0.0100213\Thermal=0 .0225668\Dipole=0.,0.,0.0680589\DipoleDeriv=1.3037782,0.,0.,0.,2.27424 63,-0.0183182,0.,-0.0290953,1.8903839,1.3037782,0.,0.,0.,2.2742463,0.0 183182,0.,0.0290953,1.8903839,-0.7026968,0.,-0.0199091,0.,-1.1513076,0 .,-0.0095447,0.,-0.3130291,-0.7026968,0.,0.0199091,0.,-1.1513076,0.,0. 0095447,0.,-0.3130291,-0.3114833,0.,0.,0.,-0.5829767,-0.2341749,0.,-0. 3110465,-0.8578924,-0.2895982,0.,0.,0.,-0.5399619,-0.213162,0.,-0.3057 791,-0.7194624,-0.2895981,0.,0.,0.,-0.5399619,0.213162,0.,0.3057791,-0 .7194624,-0.3114833,0.,0.,0.,-0.5829767,0.2341749,0.,0.3110465,-0.8578 924\Polar=78.151865,0.,117.6737698,0.,0.,118.5712546\PG=C02V [SGV(Al2B r2Cl2),SGV'(Cl2)]\NImag=0\\0.07901403,0.,0.15597111,0.,0.01208674,0.23 908507,0.03627183,0.,0.,0.07901403,0.,-0.02303638,0.00012327,0.,0.1559 7111,0.,-0.00012327,0.00566332,0.,-0.01208674,0.23908507,-0.04479056,0 .02441493,0.00013503,-0.04479056,-0.02441493,0.00013503,0.10634564,0.0 1428026,-0.02961963,0.00007899,-0.01428025,-0.02961963,-0.00007899,0., 0.06985926,-0.00025511,0.00038795,-0.00930088,-0.00025511,-0.00038795, -0.00930088,-0.00048972,0.,0.01661778,-0.04479056,-0.02441493,-0.00013 503,-0.04479056,0.02441493,-0.00013503,-0.02060624,0.,0.00019279,0.106 34564,-0.01428025,-0.02961963,0.00007899,0.01428026,-0.02961963,-0.000 07899,0.,0.00773357,0.,0.,0.06985926,0.00025511,0.00038795,-0.00930088 ,0.00025511,-0.00038795,-0.00930088,-0.00019279,0.,0.00387586,0.000489 72,0.,0.01661778,-0.00909817,0.,0.,-0.00458471,0.,0.,0.00101208,0.0053 6489,0.00293177,0.00101208,-0.00536489,-0.00293177,0.00799992,0.,-0.04 306503,-0.06216022,0.,0.00314317,0.00003676,0.00237481,-0.00478917,-0. 00443319,-0.00237481,-0.00478917,-0.00443319,0.,0.04872794,0.,-0.06096 047,-0.12684564,0.,0.00258765,-0.00156319,0.00077997,-0.00403461,-0.00 052426,-0.00077997,-0.00403461,-0.00052426,0.,0.06898305,0.13552060,-0 .00400145,0.,0.,-0.00802043,0.,0.,0.00090877,-0.00482806,-0.00252820,0 .00090877,0.00482806,0.00252820,0.00060384,0.,0.,0.00667194,0.,0.00274 350,-0.00003245,0.,-0.03651711,-0.04986143,-0.00199465,-0.00438762,-0. 00385539,0.00199465,-0.00438762,-0.00385539,0.,-0.00058873,-0.00049869 ,0.,0.04164648,0.,0.00244395,-0.00124137,0.,-0.04836479,-0.09649642,-0 .00057375,-0.00363204,-0.00042168,0.00057375,-0.00363204,-0.00042168,0 .,-0.00052457,-0.00008532,0.,0.05615094,0.10489424,-0.00802043,0.,0.,- 0.00400145,0.,0.,0.00090877,0.00482806,-0.00252820,0.00090877,-0.00482 806,0.00252820,0.00250943,0.,0.,0.00041912,0.,0.,0.00667194,0.,-0.0365 1711,0.04986143,0.,0.00274350,0.00003245,0.00199465,-0.00438762,0.0038 5539,-0.00199465,-0.00438762,0.00385539,0.,0.00203241,-0.00153082,0.,- 0.00054132,-0.00042160,0.,0.04164648,0.,0.04836479,-0.09649642,0.,-0.0 0244395,-0.00124137,-0.00057375,0.00363204,-0.00042168,0.00057375,0.00 363204,-0.00042168,0.,0.00201985,-0.00704795,0.,0.00042160,0.00082017, 0.,-0.05615094,0.10489424,-0.00458471,0.,0.,-0.00909817,0.,0.,0.001012 08,-0.00536489,0.00293177,0.00101208,0.00536489,-0.00293177,0.00054552 ,0.,0.,0.00250943,0.,0.,0.00060384,0.,0.,0.00799992,0.,0.00314317,-0.0 0003676,0.,-0.04306503,0.06216022,-0.00237481,-0.00478917,0.00443319,0 .00237481,-0.00478917,0.00443319,0.,-0.00067143,-0.00051150,0.,0.00203 241,-0.00201985,0.,-0.00058873,0.00052457,0.,0.04872794,0.,-0.00258765 ,-0.00156319,0.,0.06096047,-0.12684564,0.00077997,0.00403461,-0.000524 26,-0.00077997,0.00403461,-0.00052426,0.,0.00051150,0.00107001,0.,0.00 153082,-0.00704795,0.,0.00049869,-0.00008532,0.,-0.06898305,0.13552060 \\0.,0.00000156,-0.00000372,0.,-0.00000156,-0.00000372,0.00000141,0.,0 .00000144,-0.00000141,0.,0.00000144,0.,0.00000005,-0.00000032,0.,0.000 00016,0.00000259,0.,-0.00000016,0.00000259,0.,-0.00000005,-0.00000032\ \\@ IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 2 minutes 19.4 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Feb 7 17:54:02 2015.