Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103813/Gau-3925.inp" -scrdir="/home/scan-user-1/run/103813/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 3926. 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 15-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8474502.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity integral=grid=ultrafine 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=-5,75=-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 frequency6 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. 2.24229 Al 0. 0. -1.00392 Cl -1.62813 0. 0.62181 Cl 1.62813 0. 0.62181 Cl 0. 1.82778 3.26106 Br 0. -1.98655 -2.11595 Cl 0. -1.82778 3.26106 Br 0. 1.98655 -2.11595 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 0.000000 2.242288 2 13 0 0.000000 0.000000 -1.003919 3 17 0 -1.628133 0.000000 0.621814 4 17 0 1.628133 0.000000 0.621814 5 17 0 0.000000 1.827775 3.261063 6 35 0 0.000000 -1.986550 -2.115952 7 17 0 0.000000 -1.827775 3.261063 8 35 0 0.000000 1.986550 -2.115952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246207 0.000000 3 Cl 2.297118 2.300831 0.000000 4 Cl 2.297118 2.300831 3.256266 0.000000 5 Cl 2.092526 4.640133 3.599613 3.599613 0.000000 6 Br 4.789638 2.276620 3.754006 3.754006 6.592523 7 Cl 2.092526 4.640133 3.599613 3.599613 3.655550 8 Br 4.789638 2.276620 3.754006 3.754006 5.379359 6 7 8 6 Br 0.000000 7 Cl 5.379359 0.000000 8 Br 3.973100 6.592523 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 13 0 0.000000 0.000000 2.242288 2 13 0 0.000000 0.000000 -1.003919 3 17 0 -1.628133 0.000000 0.621814 4 17 0 1.628133 0.000000 0.621814 5 17 0 0.000000 1.827775 3.261063 6 35 0 0.000000 -1.986550 -2.115952 7 17 0 0.000000 -1.827775 3.261063 8 35 0 0.000000 1.986550 -2.115952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4850455 0.2771745 0.2026005 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 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 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 830.5102108892 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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) = -2352.41634331 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 8.77D-01. 18 vectors produced by pass 2 Test12= 2.10D-14 5.56D-09 XBig12= 2.58D-01 9.74D-02. 18 vectors produced by pass 3 Test12= 2.10D-14 5.56D-09 XBig12= 1.29D-02 2.60D-02. 18 vectors produced by pass 4 Test12= 2.10D-14 5.56D-09 XBig12= 5.41D-05 1.38D-03. 18 vectors produced by pass 5 Test12= 2.10D-14 5.56D-09 XBig12= 1.37D-07 5.01D-05. 9 vectors produced by pass 6 Test12= 2.10D-14 5.56D-09 XBig12= 1.79D-10 2.31D-06. 3 vectors produced by pass 7 Test12= 2.10D-14 5.56D-09 XBig12= 3.38D-13 1.02D-07. 1 vectors produced by pass 8 Test12= 2.10D-14 5.56D-09 XBig12= 7.91D-16 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 121 with 18 vectors. Isotropic polarizability for W= 0.000000 104.93 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) (B1) (B2) (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 -- -101.59172-101.59170-101.53686-101.53686 -56.16365 Alpha occ. eigenvalues -- -56.16321 -9.52743 -9.52738 -9.47062 -9.47061 Alpha occ. eigenvalues -- -7.28540 -7.28539 -7.28453 -7.28452 -7.28109 Alpha occ. eigenvalues -- -7.28106 -7.23025 -7.23023 -7.22560 -7.22557 Alpha occ. eigenvalues -- -7.22538 -7.22536 -4.25255 -4.24996 -2.80630 Alpha occ. eigenvalues -- -2.80558 -2.80420 -2.80420 -2.80326 -2.80134 Alpha occ. eigenvalues -- -0.91044 -0.88760 -0.84035 -0.83111 -0.78524 Alpha occ. eigenvalues -- -0.77557 -0.51158 -0.50771 -0.46373 -0.43356 Alpha occ. eigenvalues -- -0.43030 -0.41226 -0.40209 -0.40127 -0.39698 Alpha occ. eigenvalues -- -0.36818 -0.35847 -0.35690 -0.34657 -0.34000 Alpha occ. eigenvalues -- -0.33068 -0.32871 -0.31895 -0.31304 Alpha virt. eigenvalues -- -0.06639 -0.04479 -0.03247 0.01247 0.02136 Alpha virt. eigenvalues -- 0.02839 0.02947 0.05101 0.08382 0.11547 Alpha virt. eigenvalues -- 0.13458 0.14634 0.14969 0.17033 0.18290 Alpha virt. eigenvalues -- 0.19606 0.27901 0.32448 0.32602 0.33287 Alpha virt. eigenvalues -- 0.34208 0.36335 0.36674 0.37542 0.37806 Alpha virt. eigenvalues -- 0.41406 0.43050 0.43280 0.47051 0.48977 Alpha virt. eigenvalues -- 0.51595 0.51779 0.52024 0.53833 0.54729 Alpha virt. eigenvalues -- 0.54970 0.55365 0.55511 0.57977 0.60425 Alpha virt. eigenvalues -- 0.62342 0.62487 0.63283 0.64086 0.65897 Alpha virt. eigenvalues -- 0.66305 0.69511 0.75093 0.79518 0.80649 Alpha virt. eigenvalues -- 0.81894 0.82496 0.84959 0.85101 0.85141 Alpha virt. eigenvalues -- 0.85253 0.85672 0.89856 0.92659 0.96376 Alpha virt. eigenvalues -- 0.98004 1.01093 1.05208 1.06951 1.09177 Alpha virt. eigenvalues -- 1.14428 1.24616 1.27713 19.30653 19.39630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.268892 -0.045223 0.204043 0.204043 0.423873 -0.002407 2 Al -0.045223 11.316274 0.193726 0.193726 -0.003762 0.443790 3 Cl 0.204043 0.193726 16.884802 -0.049907 -0.018298 -0.018271 4 Cl 0.204043 0.193726 -0.049907 16.884802 -0.018298 -0.018271 5 Cl 0.423873 -0.003762 -0.018298 -0.018298 16.817298 -0.000002 6 Br -0.002407 0.443790 -0.018271 -0.018271 -0.000002 6.763156 7 Cl 0.423873 -0.003762 -0.018298 -0.018298 -0.017276 -0.000004 8 Br -0.002407 0.443790 -0.018271 -0.018271 -0.000004 -0.017671 7 8 1 Al 0.423873 -0.002407 2 Al -0.003762 0.443790 3 Cl -0.018298 -0.018271 4 Cl -0.018298 -0.018271 5 Cl -0.017276 -0.000004 6 Br -0.000004 -0.017671 7 Cl 16.817298 -0.000002 8 Br -0.000002 6.763156 Mulliken charges: 1 1 Al 0.525312 2 Al 0.461442 3 Cl -0.159527 4 Cl -0.159527 5 Cl -0.183530 6 Br -0.150320 7 Cl -0.183530 8 Br -0.150320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.525312 2 Al 0.461442 3 Cl -0.159527 4 Cl -0.159527 5 Cl -0.183530 6 Br -0.150320 7 Cl -0.183530 8 Br -0.150320 APT charges: 1 1 Al 1.842109 2 Al 1.802217 3 Cl -0.721785 4 Cl -0.721785 5 Cl -0.572731 6 Br -0.527647 7 Cl -0.572731 8 Br -0.527647 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.842109 2 Al 1.802217 3 Cl -0.721785 4 Cl -0.721785 5 Cl -0.572731 6 Br -0.527647 7 Cl -0.572731 8 Br -0.527647 Electronic spatial extent (au): = 3015.4156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1976 Tot= 0.1976 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9153 YY= -114.6653 ZZ= -116.5942 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4763 YY= -3.2737 ZZ= -5.2026 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -159.5624 XYY= 0.0000 XXY= 0.0000 XXZ= -45.4319 XZZ= 0.0000 YZZ= 0.0000 YYZ= -52.6007 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.8360 YYYY= -1366.2450 ZZZZ= -3215.4951 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -323.0968 XXZZ= -588.0747 YYZZ= -778.4784 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.305102108892D+02 E-N=-7.244460669723D+03 KE= 2.329921874321D+03 Symmetry A1 KE= 1.231994305704D+03 Symmetry A2 KE= 9.272869251861D+01 Symmetry B1 KE= 5.012870477343D+02 Symmetry B2 KE= 5.039118283648D+02 Exact polarizability: 78.207 0.000 119.617 0.000 0.000 116.978 Approx polarizability: 111.112 0.000 173.299 0.000 0.000 142.564 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 --- -0.0007 0.0020 0.0047 1.4161 2.6788 3.6283 Low frequencies --- 18.8512 51.2590 72.1839 Diagonal vibrational polarizability: 41.0129607 69.5568313 98.4300194 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 -- 18.8495 51.2589 72.1839 Red. masses -- 43.2446 43.7366 50.8612 Frc consts -- 0.0091 0.0677 0.1561 IR Inten -- 0.4715 0.0000 0.5525 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.30 2 13 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.08 3 17 0.00 0.34 0.00 0.00 0.19 0.00 0.07 0.00 0.20 4 17 0.00 0.34 0.00 0.00 -0.19 0.00 -0.07 0.00 0.20 5 17 0.00 -0.28 0.45 0.60 0.00 0.00 0.00 -0.08 0.46 6 35 0.00 -0.05 0.31 0.32 0.00 0.00 0.00 0.25 -0.36 7 17 0.00 -0.28 -0.45 -0.60 0.00 0.00 0.00 0.08 0.46 8 35 0.00 -0.05 -0.31 -0.32 0.00 0.00 0.00 -0.25 -0.36 4 5 6 B2 A2 B1 Frequencies -- 98.2348 111.7099 112.1043 Red. masses -- 44.1573 35.8106 35.9644 Frc consts -- 0.2511 0.2633 0.2663 IR Inten -- 0.0478 0.0000 7.5033 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.39 0.00 0.00 0.00 0.00 0.17 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 17 0.00 0.23 0.00 0.00 0.62 0.00 0.46 0.00 -0.15 4 17 0.00 0.23 0.00 0.00 -0.62 0.00 0.46 0.00 0.15 5 17 0.00 0.18 0.40 -0.32 0.00 0.00 -0.28 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 0.18 -0.40 0.32 0.00 0.00 -0.28 0.00 0.00 8 35 0.00 -0.19 0.30 -0.10 0.00 0.00 -0.20 0.00 0.00 7 8 9 A1 B1 B2 Frequencies -- 119.9464 159.7376 165.6421 Red. masses -- 40.6237 31.2131 35.4475 Frc consts -- 0.3444 0.4692 0.5730 IR Inten -- 10.5762 1.2076 6.5883 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.11 0.56 0.00 0.00 0.00 -0.34 0.00 2 13 0.00 0.00 0.37 -0.45 0.00 0.00 0.00 -0.08 0.00 3 17 -0.08 0.00 0.25 0.11 0.00 0.36 0.00 0.51 0.00 4 17 0.08 0.00 0.25 0.11 0.00 -0.36 0.00 0.51 0.00 5 17 0.00 0.30 -0.43 -0.31 0.00 0.00 0.00 -0.18 -0.36 6 35 0.00 0.28 0.00 0.07 0.00 0.00 0.00 -0.07 -0.11 7 17 0.00 -0.30 -0.43 -0.31 0.00 0.00 0.00 -0.18 0.36 8 35 0.00 -0.28 0.00 0.07 0.00 0.00 0.00 -0.07 0.11 10 11 12 A1 B1 A1 Frequencies -- 186.7795 262.6967 270.4259 Red. masses -- 41.1726 31.0130 38.0499 Frc consts -- 0.8463 1.2610 1.6395 IR Inten -- 1.5839 0.0232 13.8212 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.49 -0.49 0.00 0.00 0.00 0.00 -0.30 2 13 0.00 0.00 0.20 0.50 0.00 0.00 0.00 0.00 0.19 3 17 -0.22 0.00 -0.25 0.00 0.00 0.50 -0.41 0.00 0.40 4 17 0.22 0.00 -0.25 0.00 0.00 -0.50 0.41 0.00 0.40 5 17 0.00 -0.38 0.06 -0.04 0.00 0.00 0.00 -0.23 -0.08 6 35 0.00 0.28 0.13 0.01 0.00 0.00 0.00 -0.18 -0.12 7 17 0.00 0.38 0.06 -0.04 0.00 0.00 0.00 0.23 -0.08 8 35 0.00 -0.28 0.13 0.01 0.00 0.00 0.00 0.18 -0.12 13 14 15 A1 B1 A1 Frequencies -- 321.9586 412.6220 418.2312 Red. masses -- 34.3171 29.3503 29.9309 Frc consts -- 2.0958 2.9442 3.0846 IR Inten -- 41.7453 149.7071 308.4697 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.28 0.61 0.00 0.00 0.00 0.00 0.16 2 13 0.00 0.00 -0.14 0.58 0.00 0.00 0.00 0.00 0.88 3 17 0.49 0.00 0.28 -0.38 0.00 0.00 0.16 0.00 -0.18 4 17 -0.49 0.00 0.28 -0.38 0.00 0.00 -0.16 0.00 -0.18 5 17 0.00 -0.31 -0.17 -0.04 0.00 0.00 0.00 -0.12 -0.06 6 35 0.00 0.03 0.02 -0.02 0.00 0.00 0.00 -0.11 -0.07 7 17 0.00 0.31 -0.17 -0.04 0.00 0.00 0.00 0.12 -0.06 8 35 0.00 -0.03 0.02 -0.02 0.00 0.00 0.00 0.11 -0.07 16 17 18 B2 A1 B2 Frequencies -- 495.3644 502.6439 615.6899 Red. masses -- 30.1788 29.6652 29.0980 Frc consts -- 4.3632 4.4159 6.4989 IR Inten -- 133.8598 105.0497 177.0211 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.03 0.00 0.00 0.00 0.78 0.00 0.86 0.00 2 13 0.00 0.97 0.00 0.00 0.00 -0.24 0.00 0.04 0.00 3 17 0.00 -0.03 0.00 -0.11 0.00 -0.04 0.00 -0.01 0.00 4 17 0.00 -0.03 0.00 0.11 0.00 -0.04 0.00 -0.01 0.00 5 17 0.00 0.02 0.01 0.00 -0.33 -0.20 0.00 -0.32 -0.17 6 35 0.00 -0.16 -0.08 0.00 0.02 0.02 0.00 -0.01 0.00 7 17 0.00 0.02 -0.01 0.00 0.33 -0.20 0.00 -0.32 0.17 8 35 0.00 -0.16 0.08 0.00 -0.02 0.02 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3720.767056511.208498907.88138 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): 0.48505 0.27717 0.20260 Zero-point vibrational energy 26294.4 (Joules/Mol) 6.28451 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 27.12 73.75 103.86 141.34 160.73 (Kelvin) 161.29 172.58 229.83 238.32 268.73 377.96 389.08 463.23 593.67 601.74 712.72 723.19 885.84 Zero-point correction= 0.010015 (Hartree/Particle) Thermal correction to Energy= 0.022566 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.033454 Sum of electronic and zero-point Energies= -2352.406328 Sum of electronic and thermal Energies= -2352.393777 Sum of electronic and thermal Enthalpies= -2352.392833 Sum of electronic and thermal Free Energies= -2352.449797 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.765 119.892 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.356 Vibrational 12.383 30.804 44.069 Vibration 1 0.593 1.986 6.752 Vibration 2 0.596 1.977 4.768 Vibration 3 0.598 1.967 4.093 Vibration 4 0.604 1.950 3.489 Vibration 5 0.607 1.940 3.239 Vibration 6 0.607 1.939 3.232 Vibration 7 0.609 1.933 3.101 Vibration 8 0.622 1.892 2.553 Vibration 9 0.624 1.885 2.484 Vibration 10 0.632 1.858 2.260 Vibration 11 0.670 1.741 1.644 Vibration 12 0.674 1.728 1.593 Vibration 13 0.707 1.631 1.300 Vibration 14 0.776 1.443 0.917 Vibration 15 0.781 1.431 0.898 Vibration 16 0.851 1.260 0.670 Vibration 17 0.858 1.244 0.652 Vibration 18 0.975 0.999 0.423 Q Log10(Q) Ln(Q) Total Bot 0.244125D+16 15.387613 35.431288 Total V=0 0.986702D+20 19.994186 46.038314 Vib (Bot) 0.358174D+01 0.554094 1.275849 Vib (Bot) 1 0.109898D+02 1.040992 2.396972 Vib (Bot) 2 0.403242D+01 0.605566 1.394368 Vib (Bot) 3 0.285633D+01 0.455808 1.049537 Vib (Bot) 4 0.208986D+01 0.320117 0.737098 Vib (Bot) 5 0.183275D+01 0.263104 0.605820 Vib (Bot) 6 0.182615D+01 0.261537 0.602211 Vib (Bot) 7 0.170376D+01 0.231409 0.532839 Vib (Bot) 8 0.126571D+01 0.102335 0.235635 Vib (Bot) 9 0.121834D+01 0.085770 0.197493 Vib (Bot) 10 0.107278D+01 0.030510 0.070252 Vib (Bot) 11 0.738392D+00 -0.131713 -0.303281 Vib (Bot) 12 0.714501D+00 -0.145997 -0.336171 Vib (Bot) 13 0.583187D+00 -0.234192 -0.539248 Vib (Bot) 14 0.427933D+00 -0.368624 -0.848789 Vib (Bot) 15 0.420405D+00 -0.376332 -0.866537 Vib (Bot) 16 0.333145D+00 -0.477367 -1.099178 Vib (Bot) 17 0.326209D+00 -0.486504 -1.120216 Vib (Bot) 18 0.238603D+00 -0.622324 -1.432954 Vib (V=0) 0.144766D+06 5.160667 11.882876 Vib (V=0) 1 0.115012D+02 1.060744 2.442453 Vib (V=0) 2 0.456331D+01 0.659280 1.518047 Vib (V=0) 3 0.339976D+01 0.531448 1.223705 Vib (V=0) 4 0.264884D+01 0.423056 0.974122 Vib (V=0) 5 0.239973D+01 0.380163 0.875358 Vib (V=0) 6 0.239336D+01 0.379009 0.872700 Vib (V=0) 7 0.227561D+01 0.357099 0.822250 Vib (V=0) 8 0.186089D+01 0.269721 0.621056 Vib (V=0) 9 0.181695D+01 0.259344 0.597161 Vib (V=0) 10 0.168358D+01 0.226233 0.520920 Vib (V=0) 11 0.139175D+01 0.143562 0.330564 Vib (V=0) 12 0.137207D+01 0.137377 0.316323 Vib (V=0) 13 0.126818D+01 0.103182 0.237586 Vib (V=0) 14 0.115812D+01 0.063755 0.146801 Vib (V=0) 15 0.115325D+01 0.061925 0.142587 Vib (V=0) 16 0.110082D+01 0.041717 0.096056 Vib (V=0) 17 0.109700D+01 0.040208 0.092582 Vib (V=0) 18 0.105401D+01 0.022846 0.052606 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.262936D+07 6.419851 14.782252 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.000172720 2 13 0.000000000 0.000000000 0.000008448 3 17 0.000179288 0.000000000 0.000109980 4 17 -0.000179288 0.000000000 0.000109980 5 17 0.000000000 -0.000011495 -0.000023209 6 35 0.000000000 0.000009785 -0.000004635 7 17 0.000000000 0.000011495 -0.000023209 8 35 0.000000000 -0.000009785 -0.000004635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179288 RMS 0.000070699 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 --- 0.00060 0.00477 0.01083 0.01708 0.01736 Eigenvalues --- 0.01847 0.02289 0.03052 0.03876 0.05475 Eigenvalues --- 0.08289 0.11689 0.13830 0.19200 0.22883 Eigenvalues --- 0.29099 0.32719 0.42309 Angle between quadratic step and forces= 29.05 degrees. ClnCor: largest displacement from symmetrization is 9.62D-11 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.23D-28 for atom 4. TrRot= 0.000000 0.000000 0.000039 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 4.23731 -0.00017 0.00000 -0.00057 -0.00053 4.23678 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 -1.89713 0.00001 0.00000 0.00013 0.00017 -1.89696 X3 -3.07673 0.00018 0.00000 0.00125 0.00125 -3.07547 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 1.17506 0.00011 0.00000 0.00115 0.00119 1.17625 X4 3.07673 -0.00018 0.00000 -0.00125 -0.00125 3.07547 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 1.17506 0.00011 0.00000 0.00115 0.00119 1.17625 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 3.45399 -0.00001 0.00000 0.00011 0.00011 3.45410 Z5 6.16252 -0.00002 0.00000 -0.00073 -0.00070 6.16182 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -3.75404 0.00001 0.00000 0.00038 0.00038 -3.75366 Z6 -3.99857 0.00000 0.00000 -0.00035 -0.00032 -3.99888 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -3.45399 0.00001 0.00000 -0.00011 -0.00011 -3.45410 Z7 6.16252 -0.00002 0.00000 -0.00073 -0.00070 6.16182 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 3.75404 -0.00001 0.00000 -0.00038 -0.00038 3.75366 Z8 -3.99857 0.00000 0.00000 -0.00035 -0.00032 -3.99888 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.001252 0.001800 YES RMS Displacement 0.000568 0.001200 YES Predicted change in Energy=-4.215023D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-4\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\15-Dec-2014 \0\\# freq b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo= read gfinput\\Al2Cl4Br2 frequency6\\0,1\Al,0.,0.,2.24228815\Al,0.,0.,- 1.00391885\Cl,-1.628133,0.,0.62181415\Cl,1.628133,0.,0.62181415\Cl,0., 1.827775,3.26106315\Br,0.,-1.98655,-2.11595185\Cl,0.,-1.827775,3.26106 315\Br,0.,1.98655,-2.11595185\\Version=ES64L-G09RevD.01\State=1-A1\HF= -2352.4163433\RMSD=7.147e-09\RMSF=7.070e-05\ZeroPoint=0.010015\Thermal =0.0225665\Dipole=0.,0.,0.0777279\DipoleDeriv=1.3346925,0.,0.,0.,1.882 979,0.,0.,0.,2.3086568,1.2757417,0.,0.,0.,1.896223,0.,0.,0.,2.2346855, -0.7029359,0.,0.0320697,0.,-0.3144362,0.,0.0289999,0.,-1.1479821,-0.70 29359,0.,-0.0320697,0.,-0.3144362,0.,-0.0289999,0.,-1.1479821,-0.31988 23,0.,0.,0.,-0.7953317,-0.3346118,0.,-0.2329337,-0.6029788,-0.2823988, 0.,0.,0.,-0.7798331,-0.2871423,0.,-0.2141606,-0.5207103,-0.3198823,0., 0.,0.,-0.7953317,0.3346118,0.,0.2329337,-0.6029788,-0.2823988,0.,0.,0. ,-0.7798331,0.2871423,0.,0.2141606,-0.5207103\Polar=78.2067828,0.,119. 6174011,0.,0.,116.9778189\PG=C02V [C2(Al1Al1),SGV(Br2Cl2),SGV'(Cl2)]\N Imag=0\\0.08089129,0.,0.26697119,0.,0.,0.16564307,0.03626926,0.,0.,0.0 7699135,0.,0.00565358,0.,0.,0.21090649,0.,0.,-0.02302104,0.,0.,0.14592 665,-0.04511657,0.,-0.02453550,-0.04424127,0.,0.02408291,0.10606481,0. ,-0.00929382,0.,0.,-0.00934637,0.,0.,0.01666590,-0.01343142,0.,-0.0292 1807,0.01481196,0.,-0.02982692,0.00079857,0.,0.06971362,-0.04511657,0. ,0.02453550,-0.04424127,0.,-0.02408291,-0.02053825,0.,-0.00040809,0.10 606481,0.,-0.00929382,0.,0.,-0.00934637,0.,0.,0.00385691,0.,0.,0.01666 590,0.01343142,0.,-0.02921807,-0.01481196,0.,-0.02982692,0.00040809,0. ,0.00773640,-0.00079857,0.,0.06971362,-0.00949071,0.,0.,-0.00461608,0. ,0.,0.00102235,-0.00285921,-0.00556419,0.00102235,0.00285921,0.0055641 9,0.00811634,0.,-0.12566979,-0.06158964,0.,-0.00145030,0.00266526,-0.0 0075627,-0.00049598,-0.00421422,0.00075627,-0.00049598,-0.00421422,0., 0.13531406,0.,-0.06363450,-0.04478588,0.,-0.00000187,0.00318951,-0.002 37960,-0.00430872,-0.00499959,0.00237960,-0.00430872,-0.00499959,0.,0. 07030019,0.05042567,-0.00397300,0.,0.,-0.00777295,0.,0.,0.00089328,0.0 0259912,0.00467868,0.00089328,-0.00259912,-0.00467868,0.00060444,0.,0. ,0.00663698,0.,-0.00134877,0.00238984,0.,-0.09748336,-0.04763518,0.000 60441,-0.00044533,-0.00349000,-0.00060441,-0.00044533,-0.00349000,0.,- 0.00008450,-0.00052244,0.,0.10515327,0.,0.00000016,0.00269293,0.,-0.04 842695,-0.03481540,0.00200256,-0.00396440,-0.00420293,-0.00200256,-0.0 0396440,-0.00420293,0.,-0.00050438,-0.00058880,0.,0.05482041,0.0399577 9,-0.00949071,0.,0.,-0.00461608,0.,0.,0.00102235,0.00285921,-0.0055641 9,0.00102235,-0.00285921,0.00556419,0.00286448,0.,0.,0.00047682,0.,0., 0.00811634,0.,-0.12566979,0.06158964,0.,-0.00145030,-0.00266526,0.0007 5627,-0.00049598,0.00421422,-0.00075627,-0.00049598,0.00421422,0.,-0.0 0805493,0.00199504,0.,0.00093743,0.00044793,0.,0.13531406,0.,0.0636345 0,-0.04478588,0.,0.00000187,0.00318951,-0.00237960,0.00430872,-0.00499 959,0.00237960,0.00430872,-0.00499959,0.,-0.00199504,0.00235835,0.,-0. 00048102,-0.00059967,0.,-0.07030019,0.05042567,-0.00397300,0.,0.,-0.00 777295,0.,0.,0.00089328,-0.00259912,0.00467868,0.00089328,0.00259912,- 0.00467868,0.00047682,0.,0.,0.00224115,0.,0.,0.00060444,0.,0.,0.006636 98,0.,-0.00134877,-0.00238984,0.,-0.09748336,0.04763518,-0.00060441,-0 .00044533,0.00349000,0.00060441,-0.00044533,0.00349000,0.,0.00093743,0 .00048102,0.,-0.00628341,0.00159162,0.,-0.00008450,0.00052244,0.,0.105 15327,0.,-0.00000016,0.00269293,0.,0.04842695,-0.03481540,0.00200256,0 .00396440,-0.00420293,-0.00200256,0.00396440,-0.00420293,0.,-0.0004479 3,-0.00059967,0.,-0.00159162,0.00175900,0.,0.00050438,-0.00058880,0.,- 0.05482041,0.03995779\\0.,0.,0.00017272,0.,0.,-0.00000845,-0.00017929, 0.,-0.00010998,0.00017929,0.,-0.00010998,0.,0.00001149,0.00002321,0.,- 0.00000978,0.00000464,0.,-0.00001149,0.00002321,0.,0.00000978,0.000004 64\\\@ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 2 minutes 18.8 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Dec 15 14:18:59 2014.