Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3860. 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 07-Feb-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\Al2Cl4Br2\isomer2\WD812_ ISOMER2_FREQ_GEN.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pse udo=read ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- wd812_isormer2_freq ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.6228 0. Al 0. -1.6228 0. Cl 0. 0. 1.6275 Cl 0. 0. -1.6275 Cl -1.8359 -2.6296 0. Br 1.9748 -2.7517 0. Br -1.9748 2.7517 0. Cl 1.8359 2.6296 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 1.622800 0.000000 2 13 0 0.000000 -1.622800 0.000000 3 17 0 0.000000 0.000000 1.627500 4 17 0 0.000000 0.000000 -1.627500 5 17 0 -1.835900 -2.629600 0.000000 6 35 0 1.974800 -2.751700 0.000000 7 35 0 -1.974800 2.751700 0.000000 8 17 0 1.835900 2.629600 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245600 0.000000 3 Cl 2.298312 2.298312 0.000000 4 Cl 2.298312 2.298312 3.255000 0.000000 5 Cl 4.631785 2.093842 3.596398 3.596398 0.000000 6 Br 4.799592 2.274698 3.757718 3.757718 3.812656 7 Br 2.274698 4.799592 3.757718 3.757718 5.383092 8 Cl 2.093842 4.631785 3.596398 3.596398 6.414148 6 7 8 6 Br 0.000000 7 Br 6.773976 0.000000 8 Cl 5.383092 3.812656 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 1.622800 0.000000 2 13 0 0.000000 -1.622800 0.000000 3 17 0 0.000000 0.000000 1.627500 4 17 0 0.000000 0.000000 -1.627500 5 17 0 -1.835900 -2.629600 0.000000 6 35 0 1.974800 -2.751700 0.000000 7 35 0 -1.974800 2.751700 0.000000 8 17 0 1.835900 2.629600 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236715 0.2263976 0.1891321 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 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 823.9141706386 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 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=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 (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=37730252. 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) = -2352.41630099 A.U. after 11 cycles NFock= 11 Conv=0.79D-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=37662844. 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 4.41D+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 8.70D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 2.53D-01 1.39D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.73D-02 2.61D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 9.98D-05 1.91D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.81D-07 1.12D-04. 9 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 5.73D-10 5.43D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.66D-12 2.01D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 3.84D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 104 with 15 vectors. Isotropic polarizability for W= 0.000000 104.87 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 -- -101.59183-101.59181-101.53723-101.53722 -56.16350 Alpha occ. eigenvalues -- -56.16348 -9.52755 -9.52750 -9.47099 -9.47097 Alpha occ. eigenvalues -- -7.28552 -7.28551 -7.28464 -7.28464 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23061 -7.23061 -7.22595 -7.22595 Alpha occ. eigenvalues -- -7.22574 -7.22573 -4.25133 -4.25132 -2.80532 Alpha occ. eigenvalues -- -2.80532 -2.80453 -2.80450 -2.80282 -2.80281 Alpha occ. eigenvalues -- -0.91063 -0.88774 -0.83728 -0.83554 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51120 -0.50844 -0.46390 -0.43349 Alpha occ. eigenvalues -- -0.42997 -0.41236 -0.40892 -0.40140 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35664 -0.35272 -0.34932 -0.34825 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06389 -0.04774 -0.03208 0.01406 0.01969 Alpha virt. eigenvalues -- 0.02803 0.03034 0.05054 0.08430 0.11545 Alpha virt. eigenvalues -- 0.13242 0.14620 0.15181 0.16955 0.18327 Alpha virt. eigenvalues -- 0.19619 0.27904 0.32943 0.33017 0.33247 Alpha virt. eigenvalues -- 0.33677 0.35197 0.37259 0.37427 0.37832 Alpha virt. eigenvalues -- 0.41236 0.43378 0.44139 0.47424 0.47872 Alpha virt. eigenvalues -- 0.49370 0.52523 0.53264 0.53313 0.53582 Alpha virt. eigenvalues -- 0.54344 0.55208 0.55374 0.58851 0.61789 Alpha virt. eigenvalues -- 0.61940 0.63472 0.63952 0.64567 0.64673 Alpha virt. eigenvalues -- 0.67043 0.68873 0.74313 0.79834 0.80542 Alpha virt. eigenvalues -- 0.81850 0.84457 0.84682 0.84804 0.85498 Alpha virt. eigenvalues -- 0.85652 0.86734 0.89809 0.95092 0.95463 Alpha virt. eigenvalues -- 0.96890 0.97988 1.05150 1.06555 1.09192 Alpha virt. eigenvalues -- 1.14453 1.25520 1.25841 19.29789 19.40994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291000 -0.044064 0.199115 0.199115 -0.004634 -0.001676 2 Al -0.044064 11.291000 0.199115 0.199115 0.419838 0.448310 3 Cl 0.199115 0.199115 16.883999 -0.049998 -0.018509 -0.018004 4 Cl 0.199115 0.199115 -0.049998 16.883999 -0.018509 -0.018004 5 Cl -0.004634 0.419838 -0.018509 -0.018509 16.823096 -0.017314 6 Br -0.001676 0.448310 -0.018004 -0.018004 -0.017314 6.756512 7 Br 0.448310 -0.001676 -0.018004 -0.018004 0.000001 -0.000003 8 Cl 0.419838 -0.004634 -0.018509 -0.018509 -0.000003 0.000001 7 8 1 Al 0.448310 0.419838 2 Al -0.001676 -0.004634 3 Cl -0.018004 -0.018509 4 Cl -0.018004 -0.018509 5 Cl 0.000001 -0.000003 6 Br -0.000003 0.000001 7 Br 6.756512 -0.017314 8 Cl -0.017314 16.823096 Mulliken charges: 1 1 Al 0.492996 2 Al 0.492996 3 Cl -0.159206 4 Cl -0.159206 5 Cl -0.183968 6 Br -0.149822 7 Br -0.149822 8 Cl -0.183968 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492996 2 Al 0.492996 3 Cl -0.159206 4 Cl -0.159206 5 Cl -0.183968 6 Br -0.149822 7 Br -0.149822 8 Cl -0.183968 APT charges: 1 1 Al 1.822725 2 Al 1.822725 3 Cl -0.722352 4 Cl -0.722352 5 Cl -0.580826 6 Br -0.519547 7 Br -0.519547 8 Cl -0.580826 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822725 2 Al 1.822725 3 Cl -0.722352 4 Cl -0.722352 5 Cl -0.580826 6 Br -0.519547 7 Br -0.519547 8 Cl -0.580826 Electronic spatial extent (au): = 2637.0967 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= -114.6729 YY= -116.8628 ZZ= -102.9086 XY= 0.5862 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1915 YY= -5.3813 ZZ= 8.5728 XY= 0.5862 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= -1362.7660 YYYY= -3095.3102 ZZZZ= -521.4943 XXXY= 130.7376 XXXZ= 0.0000 YYYX= 137.6257 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.5815 XXZZ= -322.3774 YYZZ= -572.4123 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.7108 N-N= 8.239141706386D+02 E-N=-7.231255480963D+03 KE= 2.329923552724D+03 Symmetry AG KE= 1.006872152533D+03 Symmetry BG KE= 1.577370212192D+02 Symmetry AU KE= 4.362802364591D+02 Symmetry BU KE= 7.290341425128D+02 Exact polarizability: 118.848 -9.484 117.570 0.000 0.000 78.181 Approx polarizability: 171.731 -13.493 143.196 0.000 0.000 111.072 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 --- -0.5675 -0.4794 0.0043 0.0046 0.0049 2.3602 Low frequencies --- 18.3306 49.2237 72.9024 Diagonal vibrational polarizability: 71.3050247 98.7004350 41.1922193 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 -- 18.3306 49.2237 72.9024 Red. masses -- 43.7707 46.9674 52.2075 Frc consts -- 0.0087 0.0670 0.1635 IR Inten -- 0.4677 0.0736 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 17 0.11 -0.46 0.00 0.00 0.00 0.55 0.33 -0.35 0.00 6 35 0.14 0.29 0.00 0.00 0.00 -0.38 0.04 -0.45 0.00 7 35 0.14 0.29 0.00 0.00 0.00 -0.38 -0.04 0.45 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 -- 104.9346 109.2527 117.4721 Red. masses -- 39.5324 36.5422 34.6942 Frc consts -- 0.2565 0.2570 0.2821 IR Inten -- 0.0000 0.0000 8.6320 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 17 0.00 0.59 0.00 0.00 0.00 -0.22 0.00 0.00 -0.42 6 35 0.22 -0.14 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 7 35 -0.22 0.14 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 8 17 0.00 -0.59 0.00 0.00 0.00 0.22 0.00 0.00 -0.42 7 8 9 BU BG BU Frequencies -- 119.6799 157.3132 159.4085 Red. masses -- 37.6778 31.3064 39.3982 Frc consts -- 0.3180 0.4565 0.5899 IR Inten -- 12.7448 0.0000 6.3593 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 -0.38 0.00 0.56 -0.07 0.00 4 17 0.06 -0.32 0.00 0.07 0.38 0.00 0.56 -0.07 0.00 5 17 -0.42 0.28 0.00 0.00 0.00 0.27 -0.06 -0.29 0.00 6 35 0.18 0.12 0.00 0.00 0.00 0.09 -0.16 0.17 0.00 7 35 0.18 0.12 0.00 0.00 0.00 -0.09 -0.16 0.17 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 -- 191.6870 263.4038 279.8215 Red. masses -- 36.5426 31.0012 37.8696 Frc consts -- 0.7911 1.2673 1.7470 IR Inten -- 0.0000 0.0000 29.2134 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 17 0.43 0.10 0.00 0.00 0.00 -0.04 -0.32 -0.21 0.00 6 35 -0.22 0.05 0.00 0.00 0.00 -0.01 0.18 -0.10 0.00 7 35 0.22 -0.05 0.00 0.00 0.00 0.01 0.18 -0.10 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 -- 307.7369 412.9089 421.0678 Red. masses -- 36.4752 29.3560 30.1933 Frc consts -- 2.0352 2.9489 3.1540 IR Inten -- 0.0000 149.1419 438.1258 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 17 -0.20 -0.14 0.00 0.00 0.00 -0.04 -0.13 -0.09 0.00 6 35 0.12 -0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 7 35 -0.12 0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 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 -- 459.1662 574.7742 579.6029 Red. masses -- 29.6330 29.3902 29.3574 Frc consts -- 3.6810 5.7207 5.8107 IR Inten -- 0.0000 0.0000 316.1433 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 17 0.07 0.06 0.00 0.32 0.17 0.00 -0.31 -0.16 0.00 6 35 -0.12 0.07 0.00 0.05 -0.02 0.00 -0.06 0.03 0.00 7 35 0.12 -0.07 0.00 -0.05 0.02 0.00 -0.06 0.03 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 17 and mass 34.96885 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2893.736727971.555349542.22728 X -0.39883 0.91702 0.00000 Y 0.91702 0.39883 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) 0.02993 0.01087 0.00908 Rotational constants (GHZ): 0.62367 0.22640 0.18913 Zero-point vibrational energy 26310.0 (Joules/Mol) 6.28824 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.37 70.82 104.89 150.98 157.19 (Kelvin) 169.02 172.19 226.34 229.35 275.79 378.98 402.60 442.76 594.08 605.82 660.64 826.97 833.92 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= -0.033464 Sum of electronic and zero-point Energies= -2352.406280 Sum of electronic and thermal Energies= -2352.393734 Sum of electronic and thermal Enthalpies= -2352.392790 Sum of electronic and thermal Free Energies= -2352.449765 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.763 119.914 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.376 Vibrational 12.384 30.802 44.072 Vibration 1 0.593 1.986 6.807 Vibration 2 0.595 1.978 4.848 Vibration 3 0.599 1.967 4.073 Vibration 4 0.605 1.945 3.361 Vibration 5 0.606 1.942 3.282 Vibration 6 0.608 1.935 3.142 Vibration 7 0.609 1.933 3.106 Vibration 8 0.621 1.894 2.582 Vibration 9 0.621 1.892 2.557 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.740 1.639 Vibration 12 0.680 1.711 1.535 Vibration 13 0.698 1.659 1.374 Vibration 14 0.777 1.442 0.916 Vibration 15 0.784 1.424 0.888 Vibration 16 0.817 1.341 0.769 Vibration 17 0.931 1.086 0.495 Vibration 18 0.936 1.075 0.486 Q Log10(Q) Ln(Q) Total Bot 0.246730D+16 15.392222 35.441901 Total V=0 0.100352D+21 20.001527 46.055218 Vib (Bot) 0.358436D+01 0.554412 1.276581 Vib (Bot) 1 0.113012D+02 1.053124 2.424909 Vib (Bot) 2 0.419998D+01 0.623247 1.435080 Vib (Bot) 3 0.282789D+01 0.451463 1.039531 Vib (Bot) 4 0.195386D+01 0.290893 0.669806 Vib (Bot) 5 0.187496D+01 0.272992 0.628587 Vib (Bot) 6 0.174063D+01 0.240708 0.554250 Vib (Bot) 7 0.170766D+01 0.232402 0.535125 Vib (Bot) 8 0.128617D+01 0.109298 0.251668 Vib (Bot) 9 0.126845D+01 0.103275 0.237799 Vib (Bot) 10 0.104346D+01 0.018475 0.042539 Vib (Bot) 11 0.736151D+00 -0.133033 -0.306320 Vib (Bot) 12 0.687152D+00 -0.162947 -0.375200 Vib (Bot) 13 0.615268D+00 -0.210936 -0.485698 Vib (Bot) 14 0.427543D+00 -0.369020 -0.849700 Vib (Bot) 15 0.416669D+00 -0.380208 -0.875462 Vib (Bot) 16 0.370684D+00 -0.430997 -0.992407 Vib (Bot) 17 0.266503D+00 -0.574298 -1.322371 Vib (Bot) 18 0.263012D+00 -0.580024 -1.335554 Vib (V=0) 0.145786D+06 5.163717 11.889898 Vib (V=0) 1 0.118123D+02 1.072333 2.469137 Vib (V=0) 2 0.472964D+01 0.674828 1.553849 Vib (V=0) 3 0.337175D+01 0.527856 1.215433 Vib (V=0) 4 0.251682D+01 0.400852 0.922996 Vib (V=0) 5 0.244048D+01 0.387476 0.892195 Vib (V=0) 6 0.231102D+01 0.363804 0.837691 Vib (V=0) 7 0.227936D+01 0.357812 0.823893 Vib (V=0) 8 0.187994D+01 0.274144 0.631239 Vib (V=0) 9 0.186344D+01 0.270316 0.622426 Vib (V=0) 10 0.165707D+01 0.219340 0.505049 Vib (V=0) 11 0.138990D+01 0.142983 0.329230 Vib (V=0) 12 0.134981D+01 0.130273 0.299964 Vib (V=0) 13 0.129281D+01 0.111536 0.256821 Vib (V=0) 14 0.115787D+01 0.063660 0.146582 Vib (V=0) 15 0.115086D+01 0.061021 0.140506 Vib (V=0) 16 0.112242D+01 0.050155 0.115487 Vib (V=0) 17 0.106659D+01 0.027997 0.064466 Vib (V=0) 18 0.106496D+01 0.027332 0.062934 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265548D+07 6.424142 14.792134 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000002426 0.000004010 0.000000000 2 13 -0.000002426 -0.000004010 0.000000000 3 17 0.000000000 0.000000000 -0.000003038 4 17 0.000000000 0.000000000 0.000003038 5 17 0.000006997 -0.000000596 0.000000000 6 35 -0.000007549 0.000005852 0.000000000 7 35 0.000007549 -0.000005852 0.000000000 8 17 -0.000006997 0.000000596 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007549 RMS 0.000003783 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 0.00479 0.01079 0.01690 0.01723 Eigenvalues --- 0.01931 0.02246 0.02990 0.03859 0.05389 Eigenvalues --- 0.08327 0.11729 0.13748 0.19234 0.23290 Eigenvalues --- 0.26916 0.38124 0.38937 Angle between quadratic step and forces= 54.70 degrees. ClnCor: largest displacement from symmetrization is 3.24D-10 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.46D-27 for atom 3. 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 0.00000 0.00000 0.00015 0.00015 0.00015 Y1 3.06665 0.00000 0.00000 0.00000 0.00000 3.06665 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 -0.00015 -0.00015 -0.00015 Y2 -3.06665 0.00000 0.00000 0.00000 0.00000 -3.06665 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 3.07553 0.00000 0.00000 -0.00003 -0.00003 3.07550 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 -3.07553 0.00000 0.00000 0.00003 0.00003 -3.07550 X5 -3.46935 0.00001 0.00000 -0.00001 0.00000 -3.46935 Y5 -4.96922 0.00000 0.00000 -0.00019 -0.00019 -4.96942 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 3.73183 -0.00001 0.00000 -0.00015 -0.00014 3.73169 Y6 -5.19996 0.00001 0.00000 0.00012 0.00012 -5.19983 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -3.73183 0.00001 0.00000 0.00015 0.00014 -3.73169 Y7 5.19996 -0.00001 0.00000 -0.00012 -0.00012 5.19983 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 3.46935 -0.00001 0.00000 0.00001 0.00000 3.46935 Y8 4.96922 0.00000 0.00000 0.00019 0.00019 4.96942 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000195 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-2.375858D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RB3LYP|Gen|Al2Br2Cl4|WD812|07-Feb- 2015|0||# freq b3lyp/gen geom=connectivity gfinput integral=grid=ultra fine pseudo=read||wd812_isormer2_freq||0,1|Al,0.,1.6228,0.|Al,0.,-1.62 28,0.|Cl,0.,0.,1.6275|Cl,0.,0.,-1.6275|Cl,-1.8359,-2.6296,0.|Br,1.9748 ,-2.7517,0.|Br,-1.9748,2.7517,0.|Cl,1.8359,2.6296,0.||Version=EM64W-G0 9RevD.01|State=1-AG|HF=-2352.416301|RMSD=7.895e-009|RMSF=3.783e-006|Ze roPoint=0.0100209|Thermal=0.0225672|Dipole=0.,0.,0.|DipoleDeriv=1.8907 637,-0.0232303,0.,-0.0698426,2.273623,0.,0.,0.,1.3037887,1.8907637,-0. 0232303,0.,-0.0698426,2.273623,0.,0.,0.,1.3037887,-0.3139749,0.0342523 ,0.,0.0714998,-1.1506034,0.,0.,0.,-0.7024782,-0.3139749,0.0342523,0.,0 .0714998,-1.1506034,0.,0.,0.,-0.7024782,-0.8456562,-0.3142992,0.,-0.22 41,-0.5848072,0.,0.,0.,-0.3120152,-0.7311326,0.3032772,0.,0.2224429,-0 .5382124,0.,0.,0.,-0.2892954,-0.7311326,0.3032772,0.,0.2224429,-0.5382 124,0.,0.,0.,-0.2892954,-0.8456561,-0.3142992,0.,-0.2241,-0.5848072,0. ,0.,0.,-0.3120152|Polar=118.8482725,-9.4844572,117.5701688,0.,0.,78.18 14051|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NImag=0||0.23902343,0.01235 841,0.15607001,0.,0.,0.07904237,0.00564241,0.00014687,0.,0.23902343,0. 00014687,-0.02304118,0.,0.01235841,0.15607001,0.,0.,0.03627115,0.,0.,0 .07904237,-0.00930637,0.00025760,-0.00010561,-0.00930637,0.00025760,0. 00010561,0.01661361,0.00018424,-0.02961531,0.01427947,0.00018424,-0.02 961531,-0.01427947,0.00045217,0.06987365,0.00002439,0.02441497,-0.0447 9317,-0.00002439,-0.02441497,-0.04479317,0.,0.,0.10633763,-0.00930637, 0.00025760,0.00010561,-0.00930637,0.00025760,-0.00010561,0.00387340,-0 .00001251,0.,0.01661361,0.00018424,-0.02961531,-0.01427947,0.00018424, -0.02961531,0.01427947,-0.00001251,0.00773300,0.,0.00045217,0.06987365 ,-0.00002439,-0.02441497,-0.04479317,0.00002439,0.02441497,-0.04479317 ,0.,0.,-0.02059520,0.,0.,0.10633763,-0.00154376,0.00260245,0.,-0.12634 797,-0.06129489,0.,-0.00046249,-0.00403657,-0.00075995,-0.00046249,-0. 00403657,0.00075995,0.13497260,-0.00000506,0.00315282,0.,-0.06248116,- 0.04358948,0.,-0.00438021,-0.00483757,-0.00237007,-0.00438021,-0.00483 757,0.00237007,0.06934357,0.04933850,0.,0.,-0.00460141,0.,0.,-0.009126 65,-0.00289303,-0.00538443,0.00101699,0.00289303,0.00538443,0.00101699 ,0.,0.,0.00802148,-0.00125449,-0.00243585,0.,-0.09690688,0.04810781,0. ,-0.00047465,0.00363250,0.00059611,-0.00047465,0.00363250,-0.00059611, -0.00704698,0.00198213,0.,0.10534317,0.00000484,0.00273454,0.,0.049607 62,-0.03609610,0.,0.00390279,-0.00435045,-0.00200471,0.00390279,-0.004 35045,0.00200471,-0.00157038,0.00203375,0.,-0.05586663,0.04115432,0.,0 .,-0.00398677,0.,0.,-0.00801234,0.00256449,-0.00481399,0.00090496,-0.0 0256449,0.00481399,0.00090496,0.,0.,0.00251031,0.,0.,0.00666784,-0.096 90688,0.04810781,0.,-0.00125449,-0.00243585,0.,-0.00047465,0.00363250, -0.00059612,-0.00047465,0.00363250,0.00059612,0.00093254,0.00048441,0. ,-0.00011806,0.00046313,0.,0.10534317,0.04960762,-0.03609610,0.,0.0000 0484,0.00273454,0.,0.00390279,-0.00435045,0.00200471,0.00390279,-0.004 35044,-0.00200471,-0.00044415,-0.00060055,0.,0.00046313,-0.00052507,0. ,-0.05586663,0.04115432,0.,0.,-0.00801234,0.,0.,-0.00398677,-0.0025644 9,0.00481399,0.00090496,0.00256449,-0.00481399,0.00090496,0.,0.,0.0004 7698,0.,0.,0.00053406,0.,0.,0.00666784,-0.12634797,-0.06129489,0.,-0.0 0154376,0.00260245,0.,-0.00046249,-0.00403657,0.00075995,-0.00046249,- 0.00403657,-0.00075995,-0.00004145,-0.00056346,0.,0.00093254,-0.000444 15,0.,-0.00704698,-0.00157038,0.,0.13497260,-0.06248116,-0.04358948,0. ,-0.00000506,0.00315282,0.,-0.00438021,-0.00483757,0.00237007,-0.00438 021,-0.00483757,-0.00237007,-0.00056346,-0.00065992,0.,0.00048441,-0.0 0060055,0.,0.00198213,0.00203375,0.,0.06934357,0.04933850,0.,0.,-0.009 12665,0.,0.,-0.00460141,0.00289303,0.00538443,0.00101699,-0.00289303,- 0.00538443,0.00101699,0.,0.,0.00068533,0.,0.,0.00047698,0.,0.,0.002510 31,0.,0.,0.00802148||-0.00000243,-0.00000401,0.,0.00000243,0.00000401, 0.,0.,0.,0.00000304,0.,0.,-0.00000304,-0.00000700,0.00000060,0.,0.0000 0755,-0.00000585,0.,-0.00000755,0.00000585,0.,0.00000700,-0.00000060,0 .|||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 07 17:43:20 2015.