Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105449/Gau-2374.inp" -scrdir="/home/scan-user-1/run/105449/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2375. 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.8773883.cx1b/rwf ------------------------------------------------------ # freq b3lyp/gen geom=connectivity pseudo=read gfinput ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=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; ------------------------------------------ JNNG_AlCl2Brisomer1_opt_631Gpp_1_frequency ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62324 0.46007 Al 0. -1.62324 0.46007 Cl 1.62711 0. 0.45032 Cl -1.62711 0. 0.45032 Br 0. 2.76437 -1.50755 Br 0. -2.76437 -1.50755 Cl 0. 2.61949 2.30165 Cl 0. -2.61949 2.30165 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 1.623242 0.460067 2 13 0 0.000000 -1.623242 0.460067 3 17 0 1.627112 0.000000 0.450323 4 17 0 -1.627112 0.000000 0.450323 5 35 0 0.000000 2.764366 -1.507552 6 35 0 0.000000 -2.764366 -1.507552 7 17 0 0.000000 2.619494 2.301645 8 17 0 0.000000 -2.619494 2.301645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246484 0.000000 3 Cl 2.298370 2.298370 0.000000 4 Cl 2.298370 2.298370 3.254224 0.000000 5 Br 2.274574 4.808599 3.757990 3.757990 0.000000 6 Br 4.808599 2.274574 3.757990 3.757990 5.528732 7 Cl 2.093783 4.625172 3.596753 3.596753 3.811951 8 Cl 4.625172 2.093783 3.596753 3.596753 6.595144 6 7 8 6 Br 0.000000 7 Cl 6.595144 0.000000 8 Cl 3.811951 5.238988 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 1.623242 0.460067 2 13 0 0.000000 -1.623242 0.460067 3 17 0 1.627112 0.000000 0.450323 4 17 0 -1.627112 0.000000 0.450323 5 35 0 0.000000 2.764366 -1.507552 6 35 0 0.000000 -2.764366 -1.507552 7 17 0 0.000000 2.619494 2.301645 8 17 0 0.000000 -2.619494 2.301645 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5383425 0.2510095 0.1957441 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 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 0.1398310000D+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 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 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 825.8478845239 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= 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2352.41626675 A.U. after 12 cycles NFock= 12 Conv=0.50D-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=37666058. 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 4.48D+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 8.42D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.54D-01 1.69D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.44D-02 2.37D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 8.37D-05 1.90D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.41D-07 1.07D-04. 9 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 4.58D-10 4.02D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.11D-12 1.67D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 2.65D-15 8.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 104 with 15 vectors. Isotropic polarizability for W= 0.000000 104.81 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 -- -101.59180-101.59178-101.53727-101.53726 -56.16349 Alpha occ. eigenvalues -- -56.16347 -9.52752 -9.52746 -9.47102 -9.47100 Alpha occ. eigenvalues -- -7.28550 -7.28548 -7.28461 -7.28460 -7.28118 Alpha occ. eigenvalues -- -7.28115 -7.23064 -7.23064 -7.22598 -7.22597 Alpha occ. eigenvalues -- -7.22576 -7.22576 -4.25132 -4.25131 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91061 -0.88770 -0.83721 -0.83566 -0.78017 Alpha occ. eigenvalues -- -0.77943 -0.51121 -0.50839 -0.46388 -0.43576 Alpha occ. eigenvalues -- -0.42582 -0.41230 -0.41202 -0.40137 -0.38670 Alpha occ. eigenvalues -- -0.37259 -0.35485 -0.35259 -0.35066 -0.34941 Alpha occ. eigenvalues -- -0.32295 -0.32278 -0.31974 -0.31904 Alpha virt. eigenvalues -- -0.06384 -0.04773 -0.03211 0.01411 0.01956 Alpha virt. eigenvalues -- 0.02801 0.03033 0.05129 0.08362 0.11550 Alpha virt. eigenvalues -- 0.13385 0.14617 0.14937 0.17137 0.18199 Alpha virt. eigenvalues -- 0.19675 0.27905 0.32837 0.33001 0.33491 Alpha virt. eigenvalues -- 0.33678 0.34874 0.37526 0.37700 0.37837 Alpha virt. eigenvalues -- 0.40936 0.43196 0.43775 0.47857 0.47932 Alpha virt. eigenvalues -- 0.50573 0.51284 0.52091 0.53705 0.54164 Alpha virt. eigenvalues -- 0.54398 0.55275 0.55284 0.58697 0.61772 Alpha virt. eigenvalues -- 0.61973 0.63107 0.64145 0.65061 0.65089 Alpha virt. eigenvalues -- 0.66700 0.69182 0.74046 0.79901 0.80705 Alpha virt. eigenvalues -- 0.81575 0.84442 0.84529 0.85542 0.85673 Alpha virt. eigenvalues -- 0.85767 0.86032 0.89702 0.95223 0.95324 Alpha virt. eigenvalues -- 0.97357 0.97543 1.05753 1.06501 1.09194 Alpha virt. eigenvalues -- 1.14454 1.25501 1.25847 19.15909 19.51494 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289827 -0.043712 0.199008 0.199008 0.449409 -0.002334 2 Al -0.043712 11.289827 0.199008 0.199008 -0.002334 0.449409 3 Cl 0.199008 0.199008 16.884457 -0.050093 -0.018055 -0.018055 4 Cl 0.199008 0.199008 -0.050093 16.884457 -0.018055 -0.018055 5 Br 0.449409 -0.002334 -0.018055 -0.018055 6.755150 0.000005 6 Br -0.002334 0.449409 -0.018055 -0.018055 0.000005 6.755150 7 Cl 0.420067 -0.004524 -0.018397 -0.018397 -0.017310 -0.000003 8 Cl -0.004524 0.420067 -0.018397 -0.018397 -0.000003 -0.017310 7 8 1 Al 0.420067 -0.004524 2 Al -0.004524 0.420067 3 Cl -0.018397 -0.018397 4 Cl -0.018397 -0.018397 5 Br -0.017310 -0.000003 6 Br -0.000003 -0.017310 7 Cl 16.823507 0.000022 8 Cl 0.000022 16.823507 Mulliken charges: 1 1 Al 0.493251 2 Al 0.493251 3 Cl -0.159477 4 Cl -0.159477 5 Br -0.148807 6 Br -0.148807 7 Cl -0.184967 8 Cl -0.184967 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493251 2 Al 0.493251 3 Cl -0.159477 4 Cl -0.159477 5 Br -0.148807 6 Br -0.148807 7 Cl -0.184967 8 Cl -0.184967 APT charges: 1 1 Al 1.822990 2 Al 1.822990 3 Cl -0.722588 4 Cl -0.722588 5 Br -0.516291 6 Br -0.516291 7 Cl -0.584110 8 Cl -0.584110 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822990 2 Al 1.822990 3 Cl -0.722588 4 Cl -0.722588 5 Br -0.516291 6 Br -0.516291 7 Cl -0.584110 8 Cl -0.584110 Electronic spatial extent (au): = 2830.9149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1662 Tot= 0.1662 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9118 YY= -116.8719 ZZ= -114.5068 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5184 YY= -5.4417 ZZ= -3.0767 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.0164 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7065 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.7950 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.3403 YYYY= -3100.4377 ZZZZ= -1426.9850 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -573.2188 XXZZ= -330.3094 YYZZ= -767.9911 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.258478845239D+02 E-N=-7.235122406001D+03 KE= 2.329922576689D+03 Symmetry A1 KE= 1.052370372693D+03 Symmetry A2 KE= 1.119184300451D+02 Symmetry B1 KE= 4.820993636996D+02 Symmetry B2 KE= 6.835344102514D+02 Exact polarizability: 78.136 0.000 117.760 0.000 0.000 118.522 Approx polarizability: 111.002 0.000 143.395 0.000 0.000 171.501 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 --- -4.2139 -1.7201 0.0022 0.0029 0.0031 1.4869 Low frequencies --- 17.1717 50.8720 78.5418 Diagonal vibrational polarizability: 41.1847303 98.6682296 73.7868278 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 -- 17.1717 50.8720 78.5418 Red. masses -- 51.6953 43.2941 42.3603 Frc consts -- 0.0090 0.0660 0.1540 IR Inten -- 0.4383 0.0000 0.0225 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 35 0.00 0.41 0.15 0.31 0.00 0.00 0.00 0.29 0.06 6 35 0.00 -0.41 0.15 -0.31 0.00 0.00 0.00 -0.29 0.06 7 17 0.00 -0.37 0.11 -0.61 0.00 0.00 0.00 0.55 -0.25 8 17 0.00 0.37 0.11 0.61 0.00 0.00 0.00 -0.55 -0.25 4 5 6 B2 B1 B2 Frequencies -- 98.9628 103.1361 120.5165 Red. masses -- 41.9911 37.9327 38.6287 Frc consts -- 0.2423 0.2377 0.3306 IR Inten -- 0.1717 2.7561 12.9202 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.15 -0.36 0.25 0.00 0.00 0.00 -0.28 -0.01 2 13 0.00 -0.15 0.36 0.25 0.00 0.00 0.00 -0.28 0.01 3 17 0.00 -0.17 0.00 0.32 0.00 0.54 0.00 -0.29 0.00 4 17 0.00 -0.17 0.00 0.32 0.00 -0.54 0.00 -0.29 0.00 5 35 0.00 0.30 -0.15 -0.21 0.00 0.00 0.00 0.06 0.23 6 35 0.00 0.30 0.15 -0.21 0.00 0.00 0.00 0.06 -0.23 7 17 0.00 -0.38 -0.25 -0.03 0.00 0.00 0.00 0.37 -0.38 8 17 0.00 -0.38 0.25 -0.03 0.00 0.00 0.00 0.37 0.38 7 8 9 B1 A2 A1 Frequencies -- 122.6550 156.7555 158.4370 Red. masses -- 34.1953 31.3173 41.2700 Frc consts -- 0.3031 0.4534 0.6104 IR Inten -- 5.9784 0.0000 5.1407 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 0.35 0.00 -0.36 0.00 -0.38 0.00 -0.02 0.00 0.55 4 17 0.35 0.00 0.36 0.00 0.38 0.00 0.02 0.00 0.55 5 35 -0.05 0.00 0.00 -0.09 0.00 0.00 0.00 0.17 -0.22 6 35 -0.05 0.00 0.00 0.09 0.00 0.00 0.00 -0.17 -0.22 7 17 -0.43 0.00 0.00 -0.26 0.00 0.00 0.00 -0.30 0.05 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 -- 193.8999 263.6217 278.8174 Red. masses -- 35.0469 31.0134 38.2949 Frc consts -- 0.7763 1.2699 1.7540 IR Inten -- 1.5870 0.0000 25.6092 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 -0.10 -0.18 2 13 0.00 0.39 -0.18 -0.50 0.00 0.00 0.00 -0.10 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 35 0.00 -0.02 0.18 0.01 0.00 0.00 0.00 -0.11 0.19 6 35 0.00 0.02 0.18 -0.01 0.00 0.00 0.00 -0.11 -0.19 7 17 0.00 -0.14 -0.42 0.04 0.00 0.00 0.00 -0.20 -0.32 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 -- 308.6220 413.0155 419.9657 Red. masses -- 36.3699 29.3578 30.2110 Frc consts -- 2.0410 2.9506 3.1394 IR Inten -- 2.2046 149.0708 411.0902 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.05 0.13 0.59 0.00 0.00 0.00 0.60 -0.22 2 13 0.00 0.05 0.13 0.59 0.00 0.00 0.00 0.60 0.22 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 35 0.00 0.07 -0.12 -0.02 0.00 0.00 0.00 -0.08 0.12 6 35 0.00 -0.07 -0.12 -0.02 0.00 0.00 0.00 -0.08 -0.12 7 17 0.00 0.15 0.20 -0.04 0.00 0.00 0.00 -0.09 -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 -- 461.1448 570.3421 582.3587 Red. masses -- 29.5977 29.4406 29.3170 Frc consts -- 3.7084 5.6424 5.8580 IR Inten -- 34.5607 32.2331 277.7409 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.61 -0.25 0.00 0.15 0.59 0.00 0.19 0.58 2 13 0.00 -0.61 -0.25 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 35 0.00 -0.07 0.11 0.00 0.03 -0.06 0.00 0.02 -0.05 6 35 0.00 0.07 0.11 0.00 0.03 0.06 0.00 -0.02 -0.05 7 17 0.00 -0.07 -0.08 0.00 -0.17 -0.31 0.00 -0.16 -0.31 8 17 0.00 0.07 -0.08 0.00 -0.17 0.31 0.00 0.16 -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 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 -- 3352.403447189.932909219.90234 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) 0.02584 0.01205 0.00939 Rotational constants (GHZ): 0.53834 0.25101 0.19574 Zero-point vibrational energy 26310.9 (Joules/Mol) 6.28845 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.71 73.19 113.00 142.39 148.39 (Kelvin) 173.40 176.47 225.54 227.96 278.98 379.29 401.16 444.04 594.24 604.24 663.48 820.59 837.88 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= -0.033490 Sum of electronic and zero-point Energies= -2352.406245 Sum of electronic and thermal Energies= -2352.393700 Sum of electronic and thermal Enthalpies= -2352.392756 Sum of electronic and thermal Free Energies= -2352.449757 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.764 119.969 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.385 Vibrational 12.383 30.802 44.117 Vibration 1 0.593 1.986 6.937 Vibration 2 0.595 1.977 4.783 Vibration 3 0.600 1.964 3.927 Vibration 4 0.604 1.950 3.475 Vibration 5 0.605 1.947 3.394 Vibration 6 0.609 1.932 3.092 Vibration 7 0.610 1.930 3.058 Vibration 8 0.620 1.895 2.589 Vibration 9 0.621 1.893 2.568 Vibration 10 0.635 1.848 2.190 Vibration 11 0.670 1.740 1.638 Vibration 12 0.679 1.713 1.541 Vibration 13 0.698 1.657 1.370 Vibration 14 0.777 1.442 0.916 Vibration 15 0.783 1.427 0.892 Vibration 16 0.819 1.336 0.763 Vibration 17 0.926 1.095 0.504 Vibration 18 0.939 1.069 0.481 Q Log10(Q) Ln(Q) Total Bot 0.253801D+16 15.404494 35.470157 Total V=0 0.103266D+21 20.013955 46.083835 Vib (Bot) 0.366949D+01 0.564606 1.300052 Vib (Bot) 1 0.120644D+02 1.081504 2.490256 Vib (Bot) 2 0.406325D+01 0.608873 1.401982 Vib (Bot) 3 0.262268D+01 0.418745 0.964195 Vib (Bot) 4 0.207420D+01 0.316851 0.729576 Vib (Bot) 5 0.198865D+01 0.298558 0.687455 Vib (Bot) 6 0.169548D+01 0.229292 0.527965 Vib (Bot) 7 0.166508D+01 0.221435 0.509874 Vib (Bot) 8 0.129096D+01 0.110914 0.255388 Vib (Bot) 9 0.127661D+01 0.106058 0.244208 Vib (Bot) 10 0.103071D+01 0.013135 0.030245 Vib (Bot) 11 0.735462D+00 -0.133440 -0.307256 Vib (Bot) 12 0.689991D+00 -0.161156 -0.371076 Vib (Bot) 13 0.613190D+00 -0.212405 -0.489081 Vib (Bot) 14 0.427399D+00 -0.369167 -0.850038 Vib (Bot) 15 0.418115D+00 -0.378704 -0.871998 Vib (Bot) 16 0.368489D+00 -0.433575 -0.998343 Vib (Bot) 17 0.269756D+00 -0.569028 -1.310236 Vib (Bot) 18 0.261045D+00 -0.583284 -1.343061 Vib (V=0) 0.149303D+06 5.174067 11.913730 Vib (V=0) 1 0.125747D+02 1.099498 2.531688 Vib (V=0) 2 0.459389D+01 0.662181 1.524728 Vib (V=0) 3 0.316991D+01 0.501047 1.153704 Vib (V=0) 4 0.263361D+01 0.420552 0.968357 Vib (V=0) 5 0.255054D+01 0.406632 0.936306 Vib (V=0) 6 0.226767D+01 0.355579 0.818751 Vib (V=0) 7 0.223853D+01 0.349963 0.805820 Vib (V=0) 8 0.188441D+01 0.275175 0.633613 Vib (V=0) 9 0.187103D+01 0.272082 0.626491 Vib (V=0) 10 0.164558D+01 0.216319 0.498094 Vib (V=0) 11 0.138933D+01 0.142805 0.328820 Vib (V=0) 12 0.135211D+01 0.131011 0.301665 Vib (V=0) 13 0.129120D+01 0.110994 0.255574 Vib (V=0) 14 0.115778D+01 0.063625 0.146501 Vib (V=0) 15 0.115178D+01 0.061370 0.141311 Vib (V=0) 16 0.112112D+01 0.049650 0.114324 Vib (V=0) 17 0.106813D+01 0.028623 0.065907 Vib (V=0) 18 0.106404D+01 0.026959 0.062076 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.266821D+07 6.426220 14.796919 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000071012 -0.000007035 2 13 0.000000000 0.000071012 -0.000007035 3 17 -0.000048355 0.000000000 -0.000001268 4 17 0.000048355 0.000000000 -0.000001268 5 35 0.000000000 -0.000003472 -0.000015642 6 35 0.000000000 0.000003472 -0.000015642 7 17 0.000000000 0.000001552 0.000023945 8 17 0.000000000 -0.000001552 0.000023945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071012 RMS 0.000026243 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 --- 0.00058 0.00470 0.01112 0.01630 0.01664 Eigenvalues --- 0.01969 0.02234 0.03006 0.03879 0.05397 Eigenvalues --- 0.08352 0.11789 0.13747 0.19244 0.23350 Eigenvalues --- 0.26915 0.37791 0.39097 Angle between quadratic step and forces= 66.40 degrees. ClnCor: largest displacement from symmetrization is 5.05D-11 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.63D-29 for atom 4. TrRot= 0.000000 0.000000 0.000051 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 3.06748 -0.00007 0.00000 -0.00064 -0.00064 3.06684 Z1 0.86940 -0.00001 0.00000 0.00000 0.00005 0.86945 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -3.06748 0.00007 0.00000 0.00064 0.00064 -3.06684 Z2 0.86940 -0.00001 0.00000 0.00000 0.00005 0.86945 X3 3.07480 -0.00005 0.00000 -0.00007 -0.00007 3.07473 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 0.85099 0.00000 0.00000 0.00014 0.00019 0.85117 X4 -3.07480 0.00005 0.00000 0.00007 0.00007 -3.07473 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.85099 0.00000 0.00000 0.00014 0.00019 0.85117 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 5.22389 0.00000 0.00000 -0.00140 -0.00140 5.22249 Z5 -2.84886 -0.00002 0.00000 -0.00057 -0.00051 -2.84938 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -5.22389 0.00000 0.00000 0.00140 0.00140 -5.22249 Z6 -2.84886 -0.00002 0.00000 -0.00057 -0.00051 -2.84938 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 4.95013 0.00000 0.00000 -0.00077 -0.00077 4.94936 Z7 4.34948 0.00002 0.00000 0.00023 0.00028 4.34976 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -4.95013 0.00000 0.00000 0.00077 0.00077 -4.94936 Z8 4.34948 0.00002 0.00000 0.00023 0.00028 4.34976 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001400 0.001800 YES RMS Displacement 0.000528 0.001200 YES Predicted change in Energy=-6.673123D-08 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 pseudo=read gfinput\\JNNG_AlCl2 Brisomer1_opt_631Gpp_1_frequency\\0,1\Al,0.,1.623242,0.460067\Al,0.,-1 .623242,0.460067\Cl,1.627112,0.,0.450323\Cl,-1.627112,0.,0.450323\Br,0 .,2.764366,-1.507552\Br,0.,-2.764366,-1.507552\Cl,0.,2.619494,2.301645 \Cl,0.,-2.619494,2.301645\\Version=ES64L-G09RevD.01\State=1-A1\HF=-235 2.4162667\RMSD=5.018e-09\RMSF=2.624e-05\ZeroPoint=0.0100213\Thermal=0. 0225666\Dipole=0.,0.,0.0653947\DipoleDeriv=1.303648,0.,0.,0.,2.275221, -0.0188012,0.,-0.0290437,1.8900996,1.303648,0.,0.,0.,2.275221,0.018801 2,0.,0.0290437,1.8900996,-0.7023471,0.,-0.0190275,0.,-1.1526466,0.,-0. 0087636,0.,-0.3127718,-0.7023471,0.,0.0190275,0.,-1.1526466,0.,0.00876 36,0.,-0.3127718,-0.2896904,0.,0.,0.,-0.5404759,0.2137921,0.,0.3063472 ,-0.7187062,-0.2896904,0.,0.,0.,-0.5404759,-0.2137921,0.,-0.3063472,-0 .7187062,-0.3116105,0.,0.,0.,-0.5820985,-0.2335353,0.,-0.3106149,-0.85 86216,-0.3116105,0.,0.,0.,-0.5820985,0.2335352,0.,0.3106149,-0.8586216 \Polar=78.1362581,0.,117.7597675,0.,0.,118.5223833\PG=C02V [SGV(Al2Br2 Cl2),SGV'(Cl2)]\NImag=0\\0.07905172,0.,0.15602742,0.,0.01180123,0.2388 7255,0.03626973,0.,0.,0.07905172,0.,-0.02301271,0.00010110,0.,0.156027 42,0.,-0.00010110,0.00563162,0.,-0.01180123,0.23887255,-0.04484013,0.0 2448127,0.00019450,-0.04484013,-0.02448127,0.00019450,0.10648232,0.014 29306,-0.02970509,0.00004986,-0.01429306,-0.02970509,-0.00004986,0.,0. 07008740,-0.00018960,0.00033547,-0.00936665,-0.00018960,-0.00033547,-0 .00936665,-0.00062633,0.,0.01673023,-0.04484013,-0.02448127,-0.0001945 0,-0.04484013,0.02448127,-0.00019450,-0.02068557,0.,0.00019349,0.10648 232,-0.01429306,-0.02970509,0.00004986,0.01429306,-0.02970509,-0.00004 986,0.,0.00775290,0.,0.,0.07008740,0.00018960,0.00033547,-0.00936665,0 .00018960,-0.00033547,-0.00936665,-0.00019349,0.,0.00387577,0.00062633 ,0.,0.01673023,-0.00801152,0.,0.,-0.00400890,0.,0.,0.00092118,0.004850 74,-0.00253701,0.00092118,-0.00485074,0.00253701,0.00664003,0.,-0.0366 8127,0.04998630,0.,0.00275324,0.00003453,0.00199326,-0.00443045,0.0038 5288,-0.00199326,-0.00443045,0.00385288,0.,0.04185766,0.,0.04848483,-0 .09633011,0.,-0.00243328,-0.00123311,-0.00057925,0.00362251,-0.0004024 2,0.00057925,0.00362251,-0.00040242,0.,-0.05629158,0.10469856,-0.00400 890,0.,0.,-0.00801152,0.,0.,0.00092118,-0.00485074,-0.00253701,0.00092 118,0.00485074,0.00253701,0.00041952,0.,0.,0.00664003,0.,0.00275324,-0 .00003453,0.,-0.03668127,-0.04998630,-0.00199326,-0.00443045,-0.003852 88,0.00199326,-0.00443045,-0.00385288,0.,-0.00052535,0.00042795,0.,0.0 4185766,0.,0.00243328,-0.00123311,0.,-0.04848483,-0.09633011,-0.000579 25,-0.00362251,-0.00040242,0.00057925,-0.00362251,-0.00040242,0.,-0.00 042795,0.00081444,0.,0.05629158,0.10469856,-0.00903041,0.,0.,-0.004590 35,0.,0.,0.00102058,0.00537450,0.00294304,0.00102058,-0.00537450,-0.00 294304,0.00251287,0.,0.,0.00060564,0.,0.,0.00791487,0.,-0.04281938,-0. 06192047,0.,0.00314288,0.00003334,0.00237830,-0.00478461,-0.00443496,- 0.00237830,-0.00478461,-0.00443495,0.,0.00204718,0.00204474,0.,-0.0005 9056,-0.00052232,0.,0.04846218,0.,-0.06069560,-0.12663810,0.,0.0025935 9,-0.00156955,0.00079466,-0.00405370,-0.00053392,-0.00079466,-0.004053 70,-0.00053392,0.,-0.00150672,-0.00705868,0.,-0.00049966,-0.00008626,0 .,0.06872521,0.13534884,-0.00459035,0.,0.,-0.00903041,0.,0.,0.00102058 ,-0.00537450,0.00294304,0.00102058,0.00537450,-0.00294304,0.00060564,0 .,0.,0.00251287,0.,0.,0.00054622,0.,0.,0.00791487,0.,0.00314288,-0.000 03334,0.,-0.04281938,0.06192047,-0.00237830,-0.00478461,0.00443495,0.0 0237830,-0.00478461,0.00443496,0.,-0.00059056,0.00052232,0.,0.00204718 ,-0.00204474,0.,-0.00067308,-0.00050941,0.,0.04846218,0.,-0.00259359,- 0.00156955,0.,0.06069560,-0.12663810,0.00079466,0.00405370,-0.00053392 ,-0.00079466,0.00405370,-0.00053392,0.,0.00049966,-0.00008626,0.,0.001 50672,-0.00705868,0.,0.00050941,0.00107160,0.,-0.06872521,0.13534884\\ 0.,0.00007101,0.00000703,0.,-0.00007101,0.00000703,0.00004835,0.,0.000 00127,-0.00004835,0.,0.00000127,0.,0.00000347,0.00001564,0.,-0.0000034 7,0.00001564,0.,-0.00000155,-0.00002395,0.,0.00000155,-0.00002395\\\@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 1 minutes 17.7 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Feb 7 12:17:44 2015.