Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7536. 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 09-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mx4417\comp\chk.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; ------------ isomer_b_opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 3.04573 -1.28125 0. Cl -3.04573 1.28125 0. Br 0. 0. 1.78605 Br 0. 0. -1.78605 Cl 0. -3.30572 0. Cl 0. 3.30572 0. Al -0.95868 1.44474 0. Al 0.95868 -1.44474 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 17 0 3.045728 -1.281247 0.000000 2 17 0 -3.045728 1.281247 0.000000 3 35 0 0.000000 0.000000 1.786049 4 35 0 0.000000 0.000000 -1.786049 5 17 0 0.000000 -3.305724 0.000000 6 17 0 0.000000 3.305724 0.000000 7 13 0 -0.958683 1.444737 0.000000 8 13 0 0.958683 -1.444737 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 6.608495 0.000000 3 Br 3.756065 3.756065 0.000000 4 Br 3.756065 3.756065 3.572098 0.000000 5 Cl 3.657180 5.506066 3.757364 3.757364 0.000000 6 Cl 5.506066 3.657180 3.757364 3.757364 6.611448 7 Al 4.844202 2.093439 2.489239 2.489239 4.846231 8 Al 2.093439 4.844202 2.489239 2.489239 2.093405 6 7 8 6 Cl 0.000000 7 Al 2.093405 0.000000 8 Al 4.846231 3.467759 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Br.Br),SGH(Al2Cl4)] 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 17 0 3.045728 -1.281247 0.000000 2 17 0 -3.045728 1.281247 0.000000 3 35 0 0.000000 0.000000 1.786049 4 35 0 0.000000 0.000000 -1.786049 5 17 0 0.000000 -3.305724 0.000000 6 17 0 0.000000 3.305724 0.000000 7 13 0 -0.958683 1.444737 0.000000 8 13 0 0.958683 -1.444737 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203648 0.2990265 0.2928259 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 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 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 4 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 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 13 No pseudopotential on this center. 8 13 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 0.2518010000D+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 **** 2 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 **** 3 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 **** 4 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 **** 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 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 **** 7 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 **** 8 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 **** There are 46 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of BG symmetry. There are 19 symmetry adapted cartesian basis functions of AU symmetry. There are 46 symmetry adapted cartesian basis functions of BU symmetry. There are 43 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of BG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. There are 43 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 749.9931234236 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-03 NBF= 43 19 19 43 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 43 19 19 43 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) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AU) (AU) (AG) (BG) (BU) (BG) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (AG) (AU) (BG) (BU) (BG) (BU) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37821724. 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) = -2352.40631700 A.U. after 12 cycles NFock= 12 Conv=0.38D-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= 679 LenP2D= 3980. 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=37753356. 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= 9.31D+01 3.63D+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= 9.03D+00 8.42D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 1.66D-01 8.87D-02. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 8.31D-03 1.15D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 1.22D-04 2.67D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 3.81D-07 1.26D-04. 12 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 7.15D-10 4.81D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.77D-12 2.01D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 3.63D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 107 with 15 vectors. Isotropic polarizability for W= 0.000000 107.04 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) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (BG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (AG) (BG) (BU) (AU) (BU) (BG) (AU) (BG) (AG) (AU) (BU) (AG) (AG) (AU) (BU) (BG) (BG) (BU) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53737-101.53736-101.53731-101.53731 -56.15905 Alpha occ. eigenvalues -- -56.15905 -9.47115 -9.47113 -9.47108 -9.47107 Alpha occ. eigenvalues -- -7.23079 -7.23078 -7.23073 -7.23073 -7.22608 Alpha occ. eigenvalues -- -7.22607 -7.22602 -7.22601 -7.22589 -7.22588 Alpha occ. eigenvalues -- -7.22583 -7.22582 -4.24814 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85445 -0.84202 -0.83147 -0.83134 -0.83027 Alpha occ. eigenvalues -- -0.82359 -0.49398 -0.48449 -0.43060 -0.42577 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40320 -0.38047 -0.37061 Alpha occ. eigenvalues -- -0.36917 -0.35835 -0.35662 -0.35472 -0.34942 Alpha occ. eigenvalues -- -0.34692 -0.34238 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06244 -0.03021 0.01474 0.01676 Alpha virt. eigenvalues -- 0.02758 0.02922 0.04708 0.08943 0.11973 Alpha virt. eigenvalues -- 0.13534 0.14949 0.16250 0.17932 0.18187 Alpha virt. eigenvalues -- 0.21430 0.32025 0.32838 0.32973 0.33802 Alpha virt. eigenvalues -- 0.34034 0.34117 0.34782 0.41237 0.43201 Alpha virt. eigenvalues -- 0.43424 0.43577 0.45085 0.45511 0.46130 Alpha virt. eigenvalues -- 0.48470 0.50122 0.50685 0.53933 0.55138 Alpha virt. eigenvalues -- 0.55990 0.57300 0.59705 0.60596 0.61077 Alpha virt. eigenvalues -- 0.61901 0.62570 0.62890 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68122 0.68424 0.79569 0.84946 0.85003 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85561 Alpha virt. eigenvalues -- 0.86535 0.89333 0.90272 0.91717 0.92677 Alpha virt. eigenvalues -- 0.94962 0.95381 0.98991 1.01990 1.20465 Alpha virt. eigenvalues -- 1.21258 1.27174 1.27701 19.05604 19.81342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.828177 -0.000001 -0.017840 -0.017840 -0.017326 0.000047 2 Cl -0.000001 16.828177 -0.017840 -0.017840 0.000047 -0.017326 3 Br -0.017840 -0.017840 6.815918 -0.047435 -0.017774 -0.017774 4 Br -0.017840 -0.017840 -0.047435 6.815918 -0.017774 -0.017774 5 Cl -0.017326 0.000047 -0.017774 -0.017774 16.827944 -0.000001 6 Cl 0.000047 -0.017326 -0.017774 -0.017774 -0.000001 16.827944 7 Al -0.004215 0.412331 0.213355 0.213355 -0.004219 0.412353 8 Al 0.412331 -0.004215 0.213355 0.213355 0.412353 -0.004219 7 8 1 Cl -0.004215 0.412331 2 Cl 0.412331 -0.004215 3 Br 0.213355 0.213355 4 Br 0.213355 0.213355 5 Cl -0.004219 0.412353 6 Cl 0.412353 -0.004219 7 Al 11.303369 -0.036875 8 Al -0.036875 11.303369 Mulliken charges: 1 1 Cl -0.183333 2 Cl -0.183333 3 Br -0.123964 4 Br -0.123964 5 Cl -0.183250 6 Cl -0.183250 7 Al 0.490547 8 Al 0.490547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183333 2 Cl -0.183333 3 Br -0.123964 4 Br -0.123964 5 Cl -0.183250 6 Cl -0.183250 7 Al 0.490547 8 Al 0.490547 APT charges: 1 1 Cl -0.587988 2 Cl -0.587988 3 Br -0.672008 4 Br -0.672008 5 Cl -0.587962 6 Cl -0.587962 7 Al 1.847958 8 Al 1.847958 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.587988 2 Cl -0.587988 3 Br -0.672008 4 Br -0.672008 5 Cl -0.587962 6 Cl -0.587962 7 Al 1.847958 8 Al 1.847958 Electronic spatial extent (au): = 3339.4255 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= -114.6475 YY= -115.2313 ZZ= -104.1870 XY= 0.7163 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2923 YY= -3.8760 ZZ= 7.1683 XY= 0.7163 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= -1741.0461 YYYY= -2455.3152 ZZZZ= -708.2517 XXXY= 433.6873 XXXZ= 0.0000 YYYX= 413.1495 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -686.0365 XXZZ= -397.8000 YYZZ= -500.0708 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 121.2225 N-N= 7.499931234236D+02 E-N=-7.084661818123D+03 KE= 2.329846690625D+03 Symmetry AG KE= 1.051352885946D+03 Symmetry BG KE= 1.134939811530D+02 Symmetry AU KE= 1.130111751328D+02 Symmetry BU KE= 1.051988648394D+03 Exact polarizability: 111.439 -9.213 119.264 0.000 0.000 90.401 Approx polarizability: 150.682 -2.901 153.241 0.000 0.000 133.255 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 --- -4.3899 -3.0444 -0.0550 -0.0032 -0.0023 0.0011 Low frequencies --- 15.7072 63.2431 85.8789 Diagonal vibrational polarizability: 79.8599069 92.0274303 47.7560895 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 BG Frequencies -- 15.7072 63.2431 85.8787 Red. masses -- 41.0410 34.9689 47.7840 Frc consts -- 0.0060 0.0824 0.2076 IR Inten -- 0.3277 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 -0.02 -0.46 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 2 17 -0.02 -0.46 0.00 0.00 0.00 0.50 0.00 0.00 0.42 3 35 0.22 0.15 0.00 0.00 0.00 0.00 -0.32 -0.21 0.00 4 35 0.22 0.15 0.00 0.00 0.00 0.00 0.32 0.21 0.00 5 17 -0.43 0.16 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 6 17 -0.43 0.16 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 7 13 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 13 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 AG AU AG Frequencies -- 86.9612 107.5852 111.1674 Red. masses -- 36.1714 44.4316 32.7410 Frc consts -- 0.1612 0.3030 0.2384 IR Inten -- 0.0000 4.5893 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.14 -0.45 0.00 0.00 0.00 -0.43 0.36 -0.23 0.00 2 17 -0.14 0.45 0.00 0.00 0.00 -0.43 -0.36 0.23 0.00 3 35 0.00 0.00 -0.15 0.00 0.00 0.33 0.00 0.00 0.00 4 35 0.00 0.00 0.15 0.00 0.00 0.33 0.00 0.00 0.00 5 17 0.36 -0.30 0.00 0.00 0.00 -0.43 -0.07 0.42 0.00 6 17 -0.36 0.30 0.00 0.00 0.00 -0.43 0.07 -0.42 0.00 7 13 -0.11 0.17 0.00 0.00 0.00 0.14 -0.31 -0.21 0.00 8 13 0.11 -0.17 0.00 0.00 0.00 0.14 0.31 0.21 0.00 7 8 9 BU BG BU Frequencies -- 125.8899 134.6906 138.2902 Red. masses -- 40.9062 47.0842 39.3059 Frc consts -- 0.3820 0.5033 0.4429 IR Inten -- 8.1032 0.0000 7.0165 Atom AN X Y Z X Y Z X Y Z 1 17 0.04 0.45 0.00 0.00 0.00 -0.36 -0.34 0.21 0.00 2 17 0.04 0.45 0.00 0.00 0.00 0.36 -0.34 0.21 0.00 3 35 0.15 -0.22 0.00 -0.22 0.33 0.00 0.22 0.15 0.00 4 35 0.15 -0.22 0.00 0.22 -0.33 0.00 0.22 0.15 0.00 5 17 -0.43 0.14 0.00 0.00 0.00 -0.36 0.06 -0.39 0.00 6 17 -0.43 0.14 0.00 0.00 0.00 0.36 0.06 -0.39 0.00 7 13 0.08 -0.12 0.00 0.00 0.00 -0.30 -0.28 -0.19 0.00 8 13 0.08 -0.12 0.00 0.00 0.00 0.30 -0.28 -0.19 0.00 10 11 12 AG BG BU Frequencies -- 162.8718 196.9508 241.1453 Red. masses -- 53.7004 30.9163 36.9713 Frc consts -- 0.8393 0.7066 1.2667 IR Inten -- 0.0000 0.0000 100.0359 Atom AN X Y Z X Y Z X Y Z 1 17 -0.14 -0.27 0.00 0.00 0.00 0.02 0.31 0.09 0.00 2 17 0.14 0.27 0.00 0.00 0.00 -0.02 0.31 0.09 0.00 3 35 0.00 0.00 0.48 -0.11 0.16 0.00 -0.14 0.21 0.00 4 35 0.00 0.00 -0.48 0.11 -0.16 0.00 -0.14 0.21 0.00 5 17 0.31 0.03 0.00 0.00 0.00 0.02 -0.20 -0.26 0.00 6 17 -0.31 -0.03 0.00 0.00 0.00 -0.02 -0.20 -0.26 0.00 7 13 0.16 -0.24 0.00 0.00 0.00 0.68 0.26 -0.40 0.00 8 13 -0.16 0.24 0.00 0.00 0.00 -0.68 0.26 -0.40 0.00 13 14 15 AG AU BU Frequencies -- 247.0093 341.2167 467.1006 Red. masses -- 36.4967 30.2336 30.5951 Frc consts -- 1.3120 2.0740 3.9330 IR Inten -- 0.0000 160.4486 346.4261 Atom AN X Y Z X Y Z X Y Z 1 17 -0.34 -0.10 0.00 0.00 0.00 0.07 -0.33 -0.02 0.00 2 17 0.34 0.10 0.00 0.00 0.00 0.07 -0.33 -0.02 0.00 3 35 0.00 0.00 -0.23 0.00 0.00 0.17 -0.02 0.02 0.00 4 35 0.00 0.00 0.23 0.00 0.00 0.17 -0.02 0.02 0.00 5 17 0.22 0.27 0.00 0.00 0.00 0.07 0.14 0.30 0.00 6 17 -0.22 -0.27 0.00 0.00 0.00 0.07 0.14 0.30 0.00 7 13 0.25 -0.37 0.00 0.00 0.00 -0.68 0.29 -0.44 0.00 8 13 -0.25 0.37 0.00 0.00 0.00 -0.68 0.29 -0.44 0.00 16 17 18 AG AG BU Frequencies -- 493.8113 608.4373 616.6304 Red. masses -- 30.0663 29.1513 29.0936 Frc consts -- 4.3197 6.3583 6.5177 IR Inten -- 0.0000 0.0000 331.8692 Atom AN X Y Z X Y Z X Y Z 1 17 0.31 0.01 0.00 -0.26 -0.02 0.00 0.26 0.03 0.00 2 17 -0.31 -0.01 0.00 0.26 0.02 0.00 0.26 0.03 0.00 3 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 4 35 0.00 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 5 17 -0.13 -0.28 0.00 -0.12 -0.23 0.00 0.12 0.23 0.00 6 17 0.13 0.28 0.00 0.12 0.23 0.00 0.12 0.23 0.00 7 13 0.31 -0.47 0.00 -0.50 -0.33 0.00 -0.51 -0.34 0.00 8 13 -0.31 0.47 0.00 0.50 0.33 0.00 -0.51 -0.34 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 13 and mass 26.98154 Atom 8 has atomic number 13 and mass 26.98154 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3468.223336035.388436163.18751 X -0.55286 0.00000 0.83328 Y 0.83328 0.00000 0.55286 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02497 0.01435 0.01405 Rotational constants (GHZ): 0.52036 0.29903 0.29283 Zero-point vibrational energy 25388.3 (Joules/Mol) 6.06794 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 22.60 90.99 123.56 125.12 154.79 (Kelvin) 159.94 181.13 193.79 198.97 234.34 283.37 346.95 355.39 490.93 672.05 710.48 875.40 887.19 Zero-point correction= 0.009670 (Hartree/Particle) Thermal correction to Energy= 0.022527 Thermal correction to Enthalpy= 0.023471 Thermal correction to Gibbs Free Energy= -0.034133 Sum of electronic and zero-point Energies= -2352.396647 Sum of electronic and thermal Energies= -2352.383790 Sum of electronic and thermal Enthalpies= -2352.382846 Sum of electronic and thermal Free Energies= -2352.440450 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.136 36.949 121.239 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 31.845 Vibrational 12.359 30.988 45.927 Vibration 1 0.593 1.986 7.114 Vibration 2 0.597 1.972 4.353 Vibration 3 0.601 1.959 3.752 Vibration 4 0.601 1.958 3.727 Vibration 5 0.606 1.943 3.312 Vibration 6 0.607 1.940 3.248 Vibration 7 0.611 1.927 3.008 Vibration 8 0.613 1.919 2.878 Vibration 9 0.614 1.915 2.827 Vibration 10 0.623 1.888 2.516 Vibration 11 0.636 1.844 2.161 Vibration 12 0.658 1.777 1.794 Vibration 13 0.661 1.768 1.752 Vibration 14 0.721 1.593 1.206 Vibration 15 0.824 1.323 0.746 Vibration 16 0.849 1.264 0.674 Vibration 17 0.967 1.014 0.435 Vibration 18 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.501336D+16 15.700129 36.150884 Total V=0 0.140591D+21 20.147956 46.392384 Vib (Bot) 0.951341D+01 0.978336 2.252702 Vib (Bot) 1 0.131898D+02 1.120238 2.579443 Vib (Bot) 2 0.326396D+01 0.513745 1.182941 Vib (Bot) 3 0.239581D+01 0.379453 0.873722 Vib (Bot) 4 0.236556D+01 0.373934 0.861015 Vib (Bot) 5 0.190468D+01 0.279823 0.644315 Vib (Bot) 6 0.184191D+01 0.265269 0.610805 Vib (Bot) 7 0.162104D+01 0.209793 0.483066 Vib (Bot) 8 0.151177D+01 0.179487 0.413283 Vib (Bot) 9 0.147103D+01 0.167622 0.385963 Vib (Bot) 10 0.124015D+01 0.093474 0.215233 Vib (Bot) 11 0.101358D+01 0.005860 0.013493 Vib (Bot) 12 0.812698D+00 -0.090071 -0.207396 Vib (Bot) 13 0.791253D+00 -0.101685 -0.234137 Vib (Bot) 14 0.543766D+00 -0.264588 -0.609236 Vib (Bot) 15 0.361990D+00 -0.441304 -1.016139 Vib (Bot) 16 0.334649D+00 -0.475410 -1.094672 Vib (Bot) 17 0.243283D+00 -0.613888 -1.413529 Vib (Bot) 18 0.238004D+00 -0.623416 -1.435468 Vib (V=0) 0.266786D+06 5.426163 12.494203 Vib (V=0) 1 0.136993D+02 1.136697 2.617342 Vib (V=0) 2 0.380204D+01 0.580016 1.335536 Vib (V=0) 3 0.294743D+01 0.469444 1.080934 Vib (V=0) 4 0.291783D+01 0.465059 1.070839 Vib (V=0) 5 0.246922D+01 0.392559 0.903901 Vib (V=0) 6 0.240857D+01 0.381760 0.879034 Vib (V=0) 7 0.219640D+01 0.341711 0.786818 Vib (V=0) 8 0.209231D+01 0.320627 0.738270 Vib (V=0) 9 0.205368D+01 0.312533 0.719634 Vib (V=0) 10 0.183715D+01 0.264145 0.608216 Vib (V=0) 11 0.163020D+01 0.212241 0.488703 Vib (V=0) 12 0.145419D+01 0.162621 0.374449 Vib (V=0) 13 0.143599D+01 0.157152 0.361856 Vib (V=0) 14 0.123870D+01 0.092967 0.214065 Vib (V=0) 15 0.111728D+01 0.048163 0.110899 Vib (V=0) 16 0.110166D+01 0.042046 0.096815 Vib (V=0) 17 0.105605D+01 0.023683 0.054531 Vib (V=0) 18 0.105376D+01 0.022740 0.052361 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.203294D+07 6.308125 14.524995 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000003827 -0.000009159 0.000000000 2 17 -0.000003827 0.000009159 0.000000000 3 35 0.000000000 0.000000000 0.000061328 4 35 0.000000000 0.000000000 -0.000061328 5 17 -0.000032086 0.000009415 0.000000000 6 17 0.000032086 -0.000009415 0.000000000 7 13 -0.000048430 -0.000037019 0.000000000 8 13 0.000048430 0.000037019 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061328 RMS 0.000026916 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 --- 0.00040 0.00529 0.01028 0.01515 0.01532 Eigenvalues --- 0.02030 0.02461 0.02851 0.03282 0.04731 Eigenvalues --- 0.06390 0.09884 0.11525 0.15668 0.25820 Eigenvalues --- 0.28444 0.41413 0.42389 Angle between quadratic step and forces= 48.65 degrees. ClnCor: largest displacement from symmetrization is 1.77D-10 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.06D-28 for atom 3. TrRot= 0.000000 0.000000 0.000000 -0.000004 0.000000 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.75559 0.00000 0.00000 0.00096 0.00094 5.75653 Y1 -2.42121 -0.00001 0.00000 0.00046 0.00042 -2.42079 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -5.75559 0.00000 0.00000 -0.00096 -0.00094 -5.75653 Y2 2.42121 0.00001 0.00000 -0.00046 -0.00042 2.42079 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 3.37514 0.00006 0.00000 0.00105 0.00105 3.37619 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 -3.37514 -0.00006 0.00000 -0.00105 -0.00105 -3.37619 X5 0.00000 -0.00003 0.00000 -0.00157 -0.00162 -0.00162 Y5 -6.24691 0.00001 0.00000 0.00278 0.00278 -6.24414 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.00000 0.00003 0.00000 0.00157 0.00162 0.00162 Y6 6.24691 -0.00001 0.00000 -0.00278 -0.00278 6.24414 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -1.81165 -0.00005 0.00000 -0.00094 -0.00092 -1.81256 Y7 2.73016 -0.00004 0.00000 -0.00163 -0.00162 2.72854 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 1.81165 0.00005 0.00000 0.00094 0.00092 1.81256 Y8 -2.73016 0.00004 0.00000 0.00163 0.00162 -2.72854 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002777 0.001800 NO RMS Displacement 0.001152 0.001200 YES Predicted change in Energy=-2.466304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-047|Freq|RB3LYP|Gen|Al2Br2Cl4|MX4417|09 -May-2019|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||i somer_b_opt||0,1|Cl,3.045728,-1.281247,0.|Cl,-3.045728,1.281247,0.|Br, 0.,0.,1.786049|Br,0.,0.,-1.786049|Cl,0.,-3.305724,0.|Cl,0.,3.305724,0. |Al,-0.958683,1.444737,0.|Al,0.958683,-1.444737,0.||Version=EM64W-G09R evD.01|State=1-AG|HF=-2352.406317|RMSD=3.849e-009|RMSF=2.692e-005|Zero Point=0.0096699|Thermal=0.0225272|Dipole=0.,0.,0.|DipoleDeriv=-1.03604 07,0.0978971,0.,-0.0202494,-0.4009786,0.,0.,0.,-0.3269455,-1.0360407,0 .0978971,0.,-0.0202494,-0.4009786,0.,0.,0.,-0.3269455,-0.4992156,0.332 9952,0.,0.3332159,-0.7801735,0.,0.,0.,-0.736634,-0.4992156,0.3329952,0 .,0.3332159,-0.7801735,0.,0.,0.,-0.736634,-0.4683809,-0.2585012,0.,-0. 1407579,-0.9686139,0.,0.,0.,-0.3268914,-0.4683809,-0.2585012,0.,-0.140 7579,-0.9686139,0.,0.,0.,-0.3268914,2.0036372,-0.1723911,0.,-0.1722087 ,2.149766,0.,0.,0.,1.3904708,2.0036372,-0.1723911,0.,-0.1722087,2.1497 66,0.,0.,0.,1.3904709|Polar=111.4392438,-9.2133042,119.264398,0.,0.,90 .401484|PG=C02H [C2(Br1.Br1),SGH(Al2Cl4)]|NImag=0||0.17198219,0.012156 75,0.01131418,0.,0.,0.00792536,-0.00081932,0.00044914,0.,0.17198219,0. 00044914,0.00002581,0.,0.01215675,0.01131418,0.,0.,0.00075737,0.,0.,0. 00792536,-0.00487770,0.00334962,0.00498841,-0.00487770,0.00334962,-0.0 0498841,0.02681095,0.00311765,0.00023579,-0.00281173,0.00311765,0.0002 3579,0.00281173,-0.01987597,0.04350664,0.00181486,-0.00149921,0.000745 70,-0.00181486,0.00149921,0.00074570,0.,0.,0.08448152,-0.00487770,0.00 334962,-0.00498841,-0.00487770,0.00334962,0.00498841,0.00405510,-0.001 62369,0.,0.02681095,0.00311765,0.00023579,0.00281173,0.00311765,0.0002 3579,-0.00281173,-0.00162369,0.00541787,0.,-0.01987597,0.04350664,-0.0 0181486,0.00149921,0.00074570,0.00181486,-0.00149921,0.00074570,0.,0., -0.01648515,0.,0.,0.08448152,-0.00463237,-0.00679310,0.,0.00047691,0.0 0020689,0.,0.00177538,0.00055530,0.00068003,0.00177538,0.00055530,-0.0 0068002,0.04409112,-0.00252685,-0.00069719,0.,0.00133203,-0.00017142,0 .,0.00031972,-0.00639888,-0.00224105,0.00031972,-0.00639888,0.00224105 ,0.06590367,0.13907307,0.,0.,0.00277065,0.,0.,0.00062518,0.00065436,-0 .00567184,0.00074527,-0.00065436,0.00567184,0.00074527,0.,0.,0.0079387 4,0.00047691,0.00020689,0.,-0.00463237,-0.00679310,0.,0.00177538,0.000 55530,-0.00068003,0.00177538,0.00055530,0.00068002,0.00021959,0.000012 35,0.,0.04409112,0.00133203,-0.00017142,0.,-0.00252685,-0.00069719,0., 0.00031972,-0.00639888,0.00224105,0.00031972,-0.00639888,-0.00224105,0 .00001235,-0.00101283,0.,0.06590367,0.13907307,0.,0.,0.00062518,0.,0., 0.00277065,-0.00065436,0.00567184,0.00074527,0.00065436,-0.00567184,0. 00074527,0.,0.,0.00075613,0.,0.,0.00793874,0.00091476,-0.00120940,0.,- 0.15816677,-0.01150952,0.,-0.01233070,0.00707688,-0.01049885,-0.012330 70,0.00707688,0.01049885,-0.00112525,-0.00256788,0.,-0.04258078,-0.062 79275,0.,0.22675854,-0.00343113,0.00046416,0.,-0.01421525,-0.01140712, 0.,0.00708049,-0.01829917,0.01582939,0.00708049,-0.01829917,-0.0158293 9,-0.00035201,0.00251037,0.,-0.06008840,-0.12690426,0.,0.05437729,0.18 112058,0.,0.,-0.00463268,0.,0.,-0.00893729,-0.00537650,0.00809289,-0.0 3548915,0.00537650,-0.00809289,-0.03548915,0.,0.,-0.00463066,0.,0.,-0. 00895058,0.,0.,0.06594826,-0.15816677,-0.01150952,0.,0.00091476,-0.001 20940,0.,-0.01233070,0.00707688,0.01049885,-0.01233070,0.00707688,-0.0 1049885,-0.04258078,-0.06279275,0.,-0.00112525,-0.00256788,0.,-0.00113 911,0.00954852,0.,0.22675854,-0.01421525,-0.01140712,0.,-0.00343113,0. 00046416,0.,0.00708049,-0.01829917,-0.01582939,0.00708049,-0.01829917, 0.01582939,-0.06008840,-0.12690426,0.,-0.00035201,0.00251037,0.,0.0095 4852,-0.00918540,0.,0.05437729,0.18112058,0.,0.,-0.00893729,0.,0.,-0.0 0463268,0.00537650,-0.00809289,-0.03548915,-0.00537650,0.00809289,-0.0 3548915,0.,0.,-0.00895058,0.,0.,-0.00463066,0.,0.,0.03218126,0.,0.,0.0 6594826||-0.00000383,0.00000916,0.,0.00000383,-0.00000916,0.,0.,0.,-0. 00006133,0.,0.,0.00006133,0.00003209,-0.00000942,0.,-0.00003209,0.0000 0942,0.,0.00004843,0.00003702,0.,-0.00004843,-0.00003702,0.|||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 16:40:59 2019.