Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11752. 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: EM64W-G09RevD.01 13-Apr-2013 16-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hb3017\3rdyearlab\hb3017_al2cl4br2bridge_gen_C2h_opt_f req.chk Default route: MaxDisk=10GB ------------------------------------------------------ # freq b3lyp/gen geom=connectivity gfinput pseudo=read ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=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. Al 0. -1.62286 0. Cl 0. 0. 1.62713 Cl 0. 0. -1.62713 Br -1.9744 2.75229 0. Br 1.9744 -2.75229 0. Cl -1.83604 -2.62933 0. Cl 1.83604 2.62933 0. 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 1.622862 0.000000 2 13 0 0.000000 -1.622862 0.000000 3 17 0 0.000000 0.000000 1.627131 4 17 0 0.000000 0.000000 -1.627131 5 35 0 -1.974399 2.752290 0.000000 6 35 0 1.974399 -2.752290 0.000000 7 17 0 -1.836035 -2.629331 0.000000 8 17 0 1.836035 2.629331 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245724 0.000000 3 Cl 2.298094 2.298094 0.000000 4 Cl 2.298094 2.298094 3.254262 0.000000 5 Br 2.274612 4.800022 3.757780 3.757780 0.000000 6 Br 4.800022 2.274612 3.757780 3.757780 6.774467 7 Cl 4.631649 2.093801 3.596104 3.596104 5.383399 8 Cl 2.093801 4.631649 3.596104 3.596104 3.812417 6 7 8 6 Br 0.000000 7 Cl 3.812417 0.000000 8 Cl 5.383399 6.413862 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622862 0.000000 2 13 0 0.000000 -1.622862 0.000000 3 17 0 0.000000 0.000000 1.627131 4 17 0 0.000000 0.000000 -1.627131 5 35 0 -1.974399 2.752290 0.000000 6 35 0 1.974399 -2.752290 0.000000 7 17 0 -1.836035 -2.629331 0.000000 8 17 0 1.836035 2.629331 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238345 0.2263720 0.1891173 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 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9608658281 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= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 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 (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730512. 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) = -2352.41628816 A.U. after 12 cycles NFock= 12 Conv=0.45D-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= 4231. 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=37662158. 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 4.40D+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= 1.06D+01 8.69D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.14D-01 1.55D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.87D-02 2.73D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 1.31D-04 1.98D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 3.56D-07 1.08D-04. 11 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 7.89D-10 4.64D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.58D-12 2.36D-07. 1 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 2.52D-15 9.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 104.86 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 (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59181-101.59179-101.53722-101.53721 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52755 -9.52749 -9.47099 -9.47097 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28464 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23060 -7.23060 -7.22594 -7.22594 Alpha occ. eigenvalues -- -7.22573 -7.22572 -4.25131 -4.25129 -2.80530 Alpha occ. eigenvalues -- -2.80529 -2.80451 -2.80447 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83728 -0.83554 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51124 -0.50845 -0.46393 -0.43351 Alpha occ. eigenvalues -- -0.42998 -0.41233 -0.40893 -0.40140 -0.38861 Alpha occ. eigenvalues -- -0.37180 -0.35664 -0.35272 -0.34932 -0.34824 Alpha occ. eigenvalues -- -0.32585 -0.32054 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06385 -0.04767 -0.03208 0.01406 0.01980 Alpha virt. eigenvalues -- 0.02804 0.03043 0.05053 0.08433 0.11547 Alpha virt. eigenvalues -- 0.13244 0.14618 0.15185 0.16964 0.18325 Alpha virt. eigenvalues -- 0.19611 0.27903 0.32944 0.33019 0.33247 Alpha virt. eigenvalues -- 0.33675 0.35196 0.37258 0.37425 0.37833 Alpha virt. eigenvalues -- 0.41235 0.43371 0.44136 0.47423 0.47873 Alpha virt. eigenvalues -- 0.49369 0.52519 0.53266 0.53314 0.53586 Alpha virt. eigenvalues -- 0.54345 0.55203 0.55379 0.58849 0.61791 Alpha virt. eigenvalues -- 0.61936 0.63475 0.63954 0.64566 0.64676 Alpha virt. eigenvalues -- 0.67048 0.68880 0.74326 0.79837 0.80542 Alpha virt. eigenvalues -- 0.81855 0.84459 0.84683 0.84806 0.85499 Alpha virt. eigenvalues -- 0.85653 0.86736 0.89815 0.95094 0.95467 Alpha virt. eigenvalues -- 0.96897 0.97994 1.05162 1.06564 1.09203 Alpha virt. eigenvalues -- 1.14468 1.25525 1.25846 19.29769 19.40988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291056 -0.044124 0.199175 0.199175 0.448364 -0.001692 2 Al -0.044124 11.291056 0.199175 0.199175 -0.001692 0.448364 3 Cl 0.199175 0.199175 16.883809 -0.050069 -0.017995 -0.017995 4 Cl 0.199175 0.199175 -0.050069 16.883809 -0.017995 -0.017995 5 Br 0.448364 -0.001692 -0.017995 -0.017995 6.756417 -0.000003 6 Br -0.001692 0.448364 -0.017995 -0.017995 -0.000003 6.756417 7 Cl -0.004641 0.419888 -0.018517 -0.018517 0.000002 -0.017323 8 Cl 0.419888 -0.004641 -0.018517 -0.018517 -0.017323 0.000002 7 8 1 Al -0.004641 0.419888 2 Al 0.419888 -0.004641 3 Cl -0.018517 -0.018517 4 Cl -0.018517 -0.018517 5 Br 0.000002 -0.017323 6 Br -0.017323 0.000002 7 Cl 16.823070 -0.000003 8 Cl -0.000003 16.823070 Mulliken charges: 1 1 Al 0.492799 2 Al 0.492799 3 Cl -0.159066 4 Cl -0.159066 5 Br -0.149774 6 Br -0.149774 7 Cl -0.183960 8 Cl -0.183960 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492799 2 Al 0.492799 3 Cl -0.159066 4 Cl -0.159066 5 Br -0.149774 6 Br -0.149774 7 Cl -0.183960 8 Cl -0.183960 APT charges: 1 1 Al 1.822759 2 Al 1.822759 3 Cl -0.722434 4 Cl -0.722434 5 Br -0.519492 6 Br -0.519492 7 Cl -0.580833 8 Cl -0.580833 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822759 2 Al 1.822759 3 Cl -0.722434 4 Cl -0.722434 5 Br -0.519492 6 Br -0.519492 7 Cl -0.580833 8 Cl -0.580833 Electronic spatial extent (au): = 2636.9396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6709 YY= -116.8649 ZZ= -102.9064 XY= 0.5830 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1902 YY= -5.3842 ZZ= 8.5743 XY= 0.5830 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1362.5641 YYYY= -3095.7463 ZZZZ= -521.3163 XXXY= 130.7350 XXXZ= 0.0000 YYYX= 137.6172 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.6095 XXZZ= -322.3069 YYZZ= -572.4466 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.7138 N-N= 8.239608658281D+02 E-N=-7.231350335304D+03 KE= 2.329924626895D+03 Symmetry AG KE= 1.006872182973D+03 Symmetry BG KE= 1.577374220841D+02 Symmetry AU KE= 4.362807883792D+02 Symmetry BU KE= 7.290342334585D+02 Exact polarizability: 118.832 -9.493 117.593 0.000 0.000 78.164 Approx polarizability: 171.701 -13.509 143.192 0.000 0.000 111.044 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 --- -4.2803 -2.4949 0.0024 0.0029 0.0034 0.9580 Low frequencies --- 17.7193 48.9824 72.9517 Diagonal vibrational polarizability: 74.9874583 98.5886393 41.2859665 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 BU AU AG Frequencies -- 17.7193 48.9824 72.9516 Red. masses -- 43.7717 46.9516 52.1454 Frc consts -- 0.0081 0.0664 0.1635 IR Inten -- 0.4805 0.0706 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 -0.11 0.00 0.00 0.00 -0.16 -0.21 0.12 0.00 2 13 -0.08 -0.11 0.00 0.00 0.00 -0.16 0.21 -0.12 0.00 3 17 -0.37 -0.11 0.00 0.00 0.00 -0.17 0.00 0.00 -0.07 4 17 -0.37 -0.11 0.00 0.00 0.00 -0.17 0.00 0.00 0.07 5 35 0.14 0.29 0.00 0.00 0.00 0.38 -0.04 0.45 0.00 6 35 0.14 0.29 0.00 0.00 0.00 0.38 0.04 -0.45 0.00 7 17 0.11 -0.46 0.00 0.00 0.00 -0.55 0.33 -0.35 0.00 8 17 0.11 -0.46 0.00 0.00 0.00 -0.55 -0.33 0.35 0.00 4 5 6 AG BG AU Frequencies -- 104.9577 109.5885 117.1609 Red. masses -- 39.5843 36.5418 34.7006 Frc consts -- 0.2569 0.2586 0.2806 IR Inten -- 0.0000 0.0000 8.6746 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 -0.06 0.00 0.00 0.00 0.11 0.00 0.00 0.33 2 13 0.29 0.06 0.00 0.00 0.00 -0.11 0.00 0.00 0.33 3 17 0.00 0.00 0.04 0.64 -0.10 0.00 0.00 0.00 0.45 4 17 0.00 0.00 -0.04 -0.64 0.10 0.00 0.00 0.00 0.45 5 35 -0.22 0.15 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 6 35 0.22 -0.15 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 7 17 0.00 0.59 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 8 17 0.00 -0.59 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 7 8 9 BU BG BU Frequencies -- 119.6738 157.3827 159.6591 Red. masses -- 37.6896 31.2981 39.3929 Frc consts -- 0.3180 0.4568 0.5916 IR Inten -- 12.7648 0.0000 6.3140 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 -0.30 0.00 0.00 0.00 0.52 -0.18 -0.04 0.00 2 13 -0.08 -0.30 0.00 0.00 0.00 -0.52 -0.18 -0.04 0.00 3 17 0.06 -0.32 0.00 -0.07 -0.37 0.00 0.56 -0.07 0.00 4 17 0.06 -0.32 0.00 0.07 0.37 0.00 0.56 -0.07 0.00 5 35 0.18 0.12 0.00 0.00 0.00 -0.09 -0.16 0.17 0.00 6 35 0.18 0.12 0.00 0.00 0.00 0.09 -0.16 0.17 0.00 7 17 -0.42 0.28 0.00 0.00 0.00 0.27 -0.06 -0.29 0.00 8 17 -0.42 0.28 0.00 0.00 0.00 -0.27 -0.06 -0.29 0.00 10 11 12 AG BG BU Frequencies -- 191.6734 263.9585 280.1673 Red. masses -- 36.5336 31.0091 37.8798 Frc consts -- 0.7908 1.2729 1.7518 IR Inten -- 0.0000 0.0000 28.7518 Atom AN X Y Z X Y Z X Y Z 1 13 -0.16 -0.40 0.00 0.00 0.00 0.50 -0.18 -0.11 0.00 2 13 0.16 0.40 0.00 0.00 0.00 -0.50 -0.18 -0.11 0.00 3 17 0.00 0.00 0.27 0.00 0.50 0.00 0.06 0.51 0.00 4 17 0.00 0.00 -0.27 0.00 -0.50 0.00 0.06 0.51 0.00 5 35 0.22 -0.05 0.00 0.00 0.00 0.01 0.18 -0.10 0.00 6 35 -0.22 0.05 0.00 0.00 0.00 -0.01 0.18 -0.10 0.00 7 17 0.43 0.10 0.00 0.00 0.00 -0.04 -0.32 -0.21 0.00 8 17 -0.43 -0.10 0.00 0.00 0.00 0.04 -0.32 -0.21 0.00 13 14 15 AG AU BU Frequencies -- 308.0242 413.2563 421.3659 Red. masses -- 36.4769 29.3576 30.1835 Frc consts -- 2.0391 2.9540 3.1575 IR Inten -- 0.0000 149.0520 438.7734 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 -0.05 0.00 0.00 0.00 0.59 -0.22 0.60 0.00 2 13 -0.14 0.05 0.00 0.00 0.00 0.59 -0.22 0.60 0.00 3 17 0.00 0.00 0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 4 17 0.00 0.00 -0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 5 35 -0.12 0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 6 35 0.12 -0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 7 17 -0.20 -0.14 0.00 0.00 0.00 -0.04 -0.13 -0.09 0.00 8 17 0.20 0.14 0.00 0.00 0.00 -0.04 -0.13 -0.09 0.00 16 17 18 AG AG BU Frequencies -- 459.4392 574.1956 579.0121 Red. masses -- 29.6298 29.3886 29.3558 Frc consts -- 3.6850 5.7088 5.7986 IR Inten -- 0.0000 0.0000 316.1531 Atom AN X Y Z X Y Z X Y Z 1 13 -0.27 0.60 0.00 0.57 0.21 0.00 0.60 0.14 0.00 2 13 0.27 -0.60 0.00 -0.57 -0.21 0.00 0.60 0.14 0.00 3 17 0.00 0.00 0.19 0.00 0.00 0.03 -0.02 -0.01 0.00 4 17 0.00 0.00 -0.19 0.00 0.00 -0.03 -0.02 -0.01 0.00 5 35 0.12 -0.07 0.00 -0.05 0.02 0.00 -0.06 0.03 0.00 6 35 -0.12 0.07 0.00 0.05 -0.02 0.00 -0.06 0.03 0.00 7 17 0.07 0.06 0.00 0.32 0.17 0.00 -0.31 -0.16 0.00 8 17 -0.07 -0.06 0.00 -0.32 -0.17 0.00 -0.31 -0.16 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 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 -- 2892.980557972.458659542.97431 X -0.39869 0.91709 0.00000 Y 0.91709 0.39869 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02994 0.01086 0.00908 Rotational constants (GHZ): 0.62383 0.22637 0.18912 Zero-point vibrational energy 26312.9 (Joules/Mol) 6.28893 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.49 70.47 104.96 151.01 157.67 (Kelvin) 168.57 172.18 226.44 229.71 275.77 379.78 403.10 443.18 594.58 606.25 661.03 826.14 833.07 Zero-point correction= 0.010022 (Hartree/Particle) Thermal correction to Energy= 0.022568 Thermal correction to Enthalpy= 0.023512 Thermal correction to Gibbs Free Energy= -0.033493 Sum of electronic and zero-point Energies= -2352.406266 Sum of electronic and thermal Energies= -2352.393720 Sum of electronic and thermal Enthalpies= -2352.392776 Sum of electronic and thermal Free Energies= -2352.449781 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.761 119.977 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.376 Vibrational 12.384 30.800 44.135 Vibration 1 0.593 1.986 6.875 Vibration 2 0.595 1.978 4.858 Vibration 3 0.599 1.967 4.072 Vibration 4 0.605 1.945 3.360 Vibration 5 0.606 1.942 3.276 Vibration 6 0.608 1.935 3.147 Vibration 7 0.609 1.933 3.106 Vibration 8 0.621 1.894 2.581 Vibration 9 0.622 1.892 2.554 Vibration 10 0.634 1.851 2.212 Vibration 11 0.671 1.739 1.635 Vibration 12 0.680 1.710 1.533 Vibration 13 0.698 1.658 1.373 Vibration 14 0.777 1.441 0.915 Vibration 15 0.784 1.424 0.887 Vibration 16 0.817 1.340 0.768 Vibration 17 0.931 1.087 0.496 Vibration 18 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.254491D+16 15.405672 35.472870 Total V=0 0.103629D+21 20.015482 46.087350 Vib (Bot) 0.369723D+01 0.567877 1.307584 Vib (Bot) 1 0.116913D+02 1.067862 2.458844 Vib (Bot) 2 0.422076D+01 0.625391 1.440016 Vib (Bot) 3 0.282597D+01 0.451167 1.038850 Vib (Bot) 4 0.195342D+01 0.290795 0.669581 Vib (Bot) 5 0.186908D+01 0.271628 0.625447 Vib (Bot) 6 0.174538D+01 0.241890 0.556973 Vib (Bot) 7 0.170775D+01 0.232424 0.535177 Vib (Bot) 8 0.128557D+01 0.109097 0.251205 Vib (Bot) 9 0.126637D+01 0.102559 0.236151 Vib (Bot) 10 0.104354D+01 0.018507 0.042615 Vib (Bot) 11 0.734401D+00 -0.134067 -0.308701 Vib (Bot) 12 0.686179D+00 -0.163563 -0.376617 Vib (Bot) 13 0.614592D+00 -0.211413 -0.486797 Vib (Bot) 14 0.427072D+00 -0.369499 -0.850803 Vib (Bot) 15 0.416279D+00 -0.380615 -0.876398 Vib (Bot) 16 0.370380D+00 -0.431353 -0.993227 Vib (Bot) 17 0.266925D+00 -0.573611 -1.320788 Vib (Bot) 18 0.263436D+00 -0.579324 -1.333943 Vib (V=0) 0.150552D+06 5.177687 11.922064 Vib (V=0) 1 0.122020D+02 1.086430 2.501598 Vib (V=0) 2 0.475028D+01 0.676719 1.558203 Vib (V=0) 3 0.336986D+01 0.527611 1.214870 Vib (V=0) 4 0.251639D+01 0.400779 0.922827 Vib (V=0) 5 0.243480D+01 0.386464 0.889866 Vib (V=0) 6 0.231559D+01 0.364661 0.839663 Vib (V=0) 7 0.227944D+01 0.357828 0.823931 Vib (V=0) 8 0.187938D+01 0.274015 0.630944 Vib (V=0) 9 0.186150D+01 0.269863 0.621382 Vib (V=0) 10 0.165714D+01 0.219359 0.505092 Vib (V=0) 11 0.138845D+01 0.142530 0.328188 Vib (V=0) 12 0.134902D+01 0.130020 0.299381 Vib (V=0) 13 0.129229D+01 0.111360 0.256416 Vib (V=0) 14 0.115756D+01 0.063545 0.146318 Vib (V=0) 15 0.115061D+01 0.060927 0.140289 Vib (V=0) 16 0.112224D+01 0.050085 0.115326 Vib (V=0) 17 0.106679D+01 0.028078 0.064652 Vib (V=0) 18 0.106515D+01 0.027412 0.063119 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265538D+07 6.424127 14.792100 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000010624 -0.000000014 0.000000000 2 13 -0.000010624 0.000000014 0.000000000 3 17 0.000000000 0.000000000 0.000001403 4 17 0.000000000 0.000000000 -0.000001403 5 35 0.000002634 0.000001114 0.000000000 6 35 -0.000002634 -0.000001114 0.000000000 7 17 -0.000001514 0.000000391 0.000000000 8 17 0.000001514 -0.000000391 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010624 RMS 0.000003234 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 --- 0.00056 0.00474 0.01078 0.01698 0.01727 Eigenvalues --- 0.01922 0.02246 0.02990 0.03871 0.05387 Eigenvalues --- 0.08364 0.11765 0.13778 0.19267 0.23299 Eigenvalues --- 0.26932 0.38051 0.38864 Angle between quadratic step and forces= 55.96 degrees. ClnCor: largest displacement from symmetrization is 1.55D-10 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 7.91D-15 for atom 5. TrRot= 0.000000 0.000000 0.000000 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00001 0.00000 0.00019 0.00018 0.00018 Y1 3.06676 0.00000 0.00000 0.00001 0.00001 3.06678 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 -0.00001 0.00000 -0.00019 -0.00018 -0.00018 Y2 -3.06676 0.00000 0.00000 -0.00001 -0.00001 -3.06678 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 3.07483 0.00000 0.00000 0.00000 0.00000 3.07483 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -3.07483 0.00000 0.00000 0.00000 0.00000 -3.07483 X5 -3.73107 0.00000 0.00000 0.00011 0.00010 -3.73097 Y5 5.20107 0.00000 0.00000 -0.00010 -0.00011 5.20097 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 3.73107 0.00000 0.00000 -0.00011 -0.00010 3.73097 Y6 -5.20107 0.00000 0.00000 0.00010 0.00011 -5.20097 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -3.46960 0.00000 0.00000 -0.00004 -0.00003 -3.46964 Y7 -4.96872 0.00000 0.00000 -0.00024 -0.00025 -4.96896 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 3.46960 0.00000 0.00000 0.00004 0.00003 3.46964 Y8 4.96872 0.00000 0.00000 0.00024 0.00025 4.96896 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000245 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.938396D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-008|Freq|RB3LYP|Gen|Al2Br2Cl4|HB3017|16 -May-2019|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||A l2Cl4Br2 Frequency||0,1|Al,0.,1.622862,0.|Al,0.,-1.622862,0.|Cl,0.,0., 1.627131|Cl,0.,0.,-1.627131|Br,-1.974399,2.75229,0.|Br,1.974399,-2.752 29,0.|Cl,-1.836035,-2.629331,0.|Cl,1.836035,2.629331,0.||Version=EM64W -G09RevD.01|State=1-AG|HF=-2352.4162882|RMSD=4.471e-009|RMSF=3.234e-00 6|ZeroPoint=0.010022|Thermal=0.0225677|Dipole=0.,0.,0.|DipoleDeriv=1.8 90598,-0.0234278,0.,-0.0699675,2.2740308,0.,0.,0.,1.3036483,1.890598,- 0.0234278,0.,-0.0699675,2.2740308,0.,0.,0.,1.3036483,-0.3137528,0.0343 75,0.,0.0714134,-1.1514606,0.,0.,0.,-0.7020877,-0.3137528,0.034375,0., 0.0714134,-1.1514606,0.,0.,0.,-0.7020877,-0.7310766,0.3034276,0.,0.222 5483,-0.5380074,0.,0.,0.,-0.2893925,-0.7310766,0.3034276,0.,0.2225483, -0.5380074,0.,0.,0.,-0.2893925,-0.8457685,-0.3143748,0.,-0.2239942,-0. 5845628,0.,0.,0.,-0.3121682,-0.8457685,-0.3143748,0.,-0.2239942,-0.584 5628,0.,0.,0.,-0.3121682|Polar=118.8324258,-9.4933968,117.593059,-0.00 00002,-0.0000001,78.163689|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NImag= 0||0.23874116,0.01221409,0.15622561,0.,0.,0.07917880,0.00561252,0.0001 4572,0.,0.23874116,0.00014572,-0.02303217,0.,0.01221409,0.15622561,0., 0.,0.03627814,0.,0.,0.07917880,-0.00936795,0.00024650,-0.00009706,-0.0 0936795,0.00024650,0.00009706,0.01671797,0.00018516,-0.02973645,0.0143 4072,0.00018516,-0.02973645,-0.01434072,0.00047300,0.07018576,0.000031 41,0.02452278,-0.04489085,-0.00003141,-0.02452278,-0.04489085,0.,0.,0. 10656922,-0.00936795,0.00024650,0.00009706,-0.00936795,0.00024650,-0.0 0009706,0.00387478,-0.00001626,0.,0.01671797,0.00018516,-0.02973645,-0 .01434072,0.00018516,-0.02973645,0.01434072,-0.00001626,0.00774960,0., 0.00047300,0.07018576,-0.00003141,-0.02452278,-0.04489085,0.00003141,0 .02452278,-0.04489085,0.,0.,-0.02067539,0.,0.,0.10656922,-0.09690160,0 .04812318,0.,-0.00125382,-0.00243466,0.,-0.00046527,0.00363547,-0.0006 0530,-0.00046527,0.00363547,0.00060530,0.10532784,0.04962290,-0.036096 61,0.,0.00000765,0.00273712,0.,0.00390858,-0.00437506,0.00200638,0.003 90858,-0.00437506,-0.00200638,-0.05590212,0.04117338,0.,0.,-0.00800119 ,0.,0.,-0.00399341,-0.00258023,0.00483376,0.00091639,0.00258023,-0.004 83376,0.00091639,0.,0.,0.00663558,-0.00125382,-0.00243466,0.,-0.096901 60,0.04812318,0.,-0.00046527,0.00363547,0.00060530,-0.00046527,0.00363 547,-0.00060530,-0.00011850,0.00046292,0.,0.10532784,0.00000765,0.0027 3712,0.,0.04962290,-0.03609661,0.,0.00390858,-0.00437506,-0.00200638,0 .00390858,-0.00437506,0.00200638,0.00046292,-0.00052619,0.,-0.05590212 ,0.04117338,0.,0.,-0.00399341,0.,0.,-0.00800119,0.00258023,-0.00483376 ,0.00091639,-0.00258023,0.00483376,0.00091639,0.,0.,0.00053568,0.,0.,0 .00663558,-0.00154254,0.00260053,0.,-0.12591982,-0.06114187,0.,-0.0004 6316,-0.00404900,-0.00077169,-0.00046316,-0.00404900,0.00077169,0.0009 3096,-0.00044691,0.,-0.00705433,-0.00156160,0.,0.13455454,-0.00000803, 0.00315750,0.,-0.06235265,-0.04351854,0.,-0.00438345,-0.00485616,-0.00 237584,-0.00438345,-0.00485616,0.00237584,0.00048893,-0.00058761,0.,0. 00199080,0.00205004,0.,0.06921076,0.04927316,0.,0.,-0.00461082,0.,0.,- 0.00906982,-0.00290068,-0.00540223,0.00102754,0.00290068,0.00540223,0. 00102754,0.,0.,0.00047790,0.,0.,0.00251266,0.,0.,0.00794700,-0.1259198 2,-0.06114187,0.,-0.00154254,0.00260053,0.,-0.00046316,-0.00404900,0.0 0077169,-0.00046316,-0.00404900,-0.00077169,-0.00705433,-0.00156160,0. ,0.00093096,-0.00044691,0.,-0.00004250,-0.00056291,0.,0.13455454,-0.06 235265,-0.04351854,0.,-0.00000803,0.00315750,0.,-0.00438345,-0.0048561 6,0.00237584,-0.00438345,-0.00485616,-0.00237584,0.00199080,0.00205004 ,0.,0.00048893,-0.00058761,0.,-0.00056291,-0.00066221,0.,0.06921076,0. 04927316,0.,0.,-0.00906982,0.,0.,-0.00461082,0.00290068,0.00540224,0.0 0102754,-0.00290068,-0.00540223,0.00102754,0.,0.,0.00251266,0.,0.,0.00 047790,0.,0.,0.00068800,0.,0.,0.00794700||-0.00001062,0.00000001,0.,0. 00001062,-0.00000001,0.,0.,0.,-0.00000140,0.,0.,0.00000140,-0.00000263 ,-0.00000111,0.,0.00000263,0.00000111,0.,0.00000151,-0.00000039,0.,-0. 00000151,0.00000039,0.|||@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 15:11:18 2019.