Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6448. 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 11-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ac5116\Documents\Labs\Year 2\year_2_norg_comp\Project\ 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; ----------------------------------------- Al2Br2Cl4 Br bridge Symm Opt 6-31G/LanLDZ ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.73379 0. 0. Al 1.73379 0. 0. Cl 2.75442 1.82771 0. Cl -2.75442 -1.82771 0. Cl -2.75442 1.82771 0. Cl 2.75442 -1.82771 0. Br 0. 0. 1.78631 Br 0. 0. -1.78631 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 -1.733790 0.000000 0.000000 2 13 0 1.733790 0.000000 0.000000 3 17 0 2.754424 1.827705 0.000000 4 17 0 -2.754424 -1.827705 0.000000 5 17 0 -2.754424 1.827705 0.000000 6 17 0 2.754424 -1.827705 0.000000 7 35 0 0.000000 0.000000 1.786311 8 35 0 0.000000 0.000000 -1.786311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467580 0.000000 3 Cl 4.846088 2.093370 0.000000 4 Cl 2.093370 4.846088 6.611311 0.000000 5 Cl 2.093370 4.846088 5.508848 3.655410 0.000000 6 Cl 4.846088 2.093370 3.655410 5.508848 6.611311 7 Br 2.489364 2.489364 3.757428 3.757428 3.757428 8 Br 2.489364 2.489364 3.757428 3.757428 3.757428 6 7 8 6 Cl 0.000000 7 Br 3.757428 0.000000 8 Br 3.757428 3.572622 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733790 0.000000 0.000000 2 13 0 1.733790 0.000000 0.000000 3 17 0 2.754424 1.827705 0.000000 4 17 0 -2.754424 -1.827705 0.000000 5 17 0 -2.754424 1.827705 0.000000 6 17 0 2.754424 -1.827705 0.000000 7 35 0 0.000000 0.000000 1.786311 8 35 0 0.000000 0.000000 -1.786311 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5205281 0.2989200 0.2926221 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 17 No pseudopotential on this center. 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 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 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.9552346770 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 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. 8 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= 7.81D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B1G) (B3G) (AU) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (AG) (B2G) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B3U) (AU) (B1U) (B1G) (B2G) (B2U) (B3G) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (B1G) (B2U) (AG) (B3U) (AG) (B3G) (AU) (B3U) (B3G) (B1U) (AG) (AU) (B2U) (B2G) (B1G) (AG) (B1U) (B2G) (B3U) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (B1G) (AG) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33987380. 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) = -2352.40632499 A.U. after 11 cycles NFock= 11 Conv=0.76D-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 8 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=33919742. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.15D-14 8.33D-09 XBig12= 9.53D+01 3.63D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.15D-14 8.33D-09 XBig12= 1.07D+01 8.51D-01. 12 vectors produced by pass 2 Test12= 3.15D-14 8.33D-09 XBig12= 2.40D-01 1.39D-01. 12 vectors produced by pass 3 Test12= 3.15D-14 8.33D-09 XBig12= 1.98D-02 2.98D-02. 12 vectors produced by pass 4 Test12= 3.15D-14 8.33D-09 XBig12= 1.94D-04 4.16D-03. 12 vectors produced by pass 5 Test12= 3.15D-14 8.33D-09 XBig12= 7.18D-07 1.89D-04. 12 vectors produced by pass 6 Test12= 3.15D-14 8.33D-09 XBig12= 2.07D-09 8.04D-06. 6 vectors produced by pass 7 Test12= 3.15D-14 8.33D-09 XBig12= 7.10D-12 5.89D-07. 3 vectors produced by pass 8 Test12= 3.15D-14 8.33D-09 XBig12= 2.09D-14 4.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.64D-15 Solved reduced A of dimension 93 with 12 vectors. Isotropic polarizability for W= 0.000000 107.05 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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53732-101.53732-101.53731-101.53731 -56.15907 Alpha occ. eigenvalues -- -56.15906 -9.47112 -9.47110 -9.47107 -9.47107 Alpha occ. eigenvalues -- -7.23075 -7.23075 -7.23073 -7.23073 -7.22604 Alpha occ. eigenvalues -- -7.22604 -7.22602 -7.22601 -7.22585 -7.22583 Alpha occ. eigenvalues -- -7.22583 -7.22582 -4.24816 -4.24815 -2.80226 Alpha occ. eigenvalues -- -2.80226 -2.80143 -2.80143 -2.79927 -2.79926 Alpha occ. eigenvalues -- -0.85446 -0.84201 -0.83144 -0.83132 -0.83031 Alpha occ. eigenvalues -- -0.82366 -0.49398 -0.48452 -0.43062 -0.42580 Alpha occ. eigenvalues -- -0.41810 -0.40556 -0.40323 -0.38053 -0.37062 Alpha occ. eigenvalues -- -0.36918 -0.35837 -0.35664 -0.35474 -0.34940 Alpha occ. eigenvalues -- -0.34694 -0.34233 -0.33792 -0.33499 Alpha virt. eigenvalues -- -0.06871 -0.06255 -0.03020 0.01492 0.01680 Alpha virt. eigenvalues -- 0.02760 0.02906 0.04696 0.08942 0.11975 Alpha virt. eigenvalues -- 0.13539 0.14948 0.16246 0.17932 0.18186 Alpha virt. eigenvalues -- 0.21433 0.32022 0.32838 0.32973 0.33804 Alpha virt. eigenvalues -- 0.34032 0.34118 0.34784 0.41233 0.43191 Alpha virt. eigenvalues -- 0.43421 0.43582 0.45084 0.45516 0.46149 Alpha virt. eigenvalues -- 0.48483 0.50101 0.50678 0.53932 0.55134 Alpha virt. eigenvalues -- 0.55979 0.57288 0.59698 0.60606 0.61103 Alpha virt. eigenvalues -- 0.61914 0.62589 0.62880 0.64004 0.67420 Alpha virt. eigenvalues -- 0.68088 0.68433 0.79580 0.84948 0.85005 Alpha virt. eigenvalues -- 0.85080 0.85221 0.85303 0.85404 0.85564 Alpha virt. eigenvalues -- 0.86536 0.89317 0.90256 0.91732 0.92697 Alpha virt. eigenvalues -- 0.94955 0.95374 0.99007 1.02010 1.20446 Alpha virt. eigenvalues -- 1.21244 1.27198 1.27721 19.05621 19.81239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303458 -0.036886 -0.004222 0.412385 0.412385 -0.004222 2 Al -0.036886 11.303458 0.412385 -0.004222 -0.004222 0.412385 3 Cl -0.004222 0.412385 16.828031 -0.000001 0.000047 -0.017419 4 Cl 0.412385 -0.004222 -0.000001 16.828031 -0.017419 0.000047 5 Cl 0.412385 -0.004222 0.000047 -0.017419 16.828031 -0.000001 6 Cl -0.004222 0.412385 -0.017419 0.000047 -0.000001 16.828031 7 Br 0.213302 0.213302 -0.017772 -0.017772 -0.017772 -0.017772 8 Br 0.213302 0.213302 -0.017772 -0.017772 -0.017772 -0.017772 7 8 1 Al 0.213302 0.213302 2 Al 0.213302 0.213302 3 Cl -0.017772 -0.017772 4 Cl -0.017772 -0.017772 5 Cl -0.017772 -0.017772 6 Cl -0.017772 -0.017772 7 Br 6.815823 -0.047393 8 Br -0.047393 6.815823 Mulliken charges: 1 1 Al 0.490498 2 Al 0.490498 3 Cl -0.183277 4 Cl -0.183277 5 Cl -0.183277 6 Cl -0.183277 7 Br -0.123945 8 Br -0.123945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490498 2 Al 0.490498 3 Cl -0.183277 4 Cl -0.183277 5 Cl -0.183277 6 Cl -0.183277 7 Br -0.123945 8 Br -0.123945 APT charges: 1 1 Al 1.847922 2 Al 1.847922 3 Cl -0.588008 4 Cl -0.588008 5 Cl -0.588008 6 Cl -0.588008 7 Br -0.671906 8 Br -0.671906 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.847922 2 Al 1.847922 3 Cl -0.588008 4 Cl -0.588008 5 Cl -0.588008 6 Cl -0.588008 7 Br -0.671906 8 Br -0.671906 Electronic spatial extent (au): = 3340.5394 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= -115.7520 YY= -114.1606 ZZ= -104.1819 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3872 YY= -2.7958 ZZ= 7.1829 XY= 0.0000 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= -2995.4926 YYYY= -1153.8622 ZZZZ= -708.3655 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.5864 XXZZ= -580.9246 YYZZ= -317.2290 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.499552346770D+02 E-N=-7.084586212988D+03 KE= 2.329846773659D+03 Symmetry AG KE= 6.165027467176D+02 Symmetry B1G KE= 4.348506309431D+02 Symmetry B2G KE= 6.651027010129D+01 Symmetry B3G KE= 4.698332873220D+01 Symmetry AU KE= 4.561578830366D+01 Symmetry B1U KE= 6.739516805495D+01 Symmetry B2U KE= 4.361662432686D+02 Symmetry B3U KE= 6.158225975374D+02 Exact polarizability: 125.418 0.000 105.317 0.000 0.000 90.415 Approx polarizability: 155.229 0.000 148.692 0.000 0.000 133.303 8 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 --- -2.3824 0.0046 0.0060 0.0060 0.0344 1.1622 Low frequencies --- 15.9625 63.4410 85.9623 Diagonal vibrational polarizability: 102.6203167 68.6537590 47.6146460 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 B2U AU B3G Frequencies -- 15.9625 63.4410 85.9622 Red. masses -- 41.0449 34.9689 47.7725 Frc consts -- 0.0062 0.0829 0.2080 IR Inten -- 0.3344 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 -0.37 0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 4 17 -0.37 0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 5 17 0.37 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 6 17 0.37 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 7 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 8 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 4 5 6 AG B1U B1G Frequencies -- 86.9094 107.7057 111.1953 Red. masses -- 36.1700 44.4478 32.7380 Frc consts -- 0.1610 0.3038 0.2385 IR Inten -- 0.0000 4.5451 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.20 0.00 0.00 0.00 0.00 -0.14 0.00 -0.37 0.00 2 13 -0.20 0.00 0.00 0.00 0.00 -0.14 0.00 0.37 0.00 3 17 -0.45 0.13 0.00 0.00 0.00 0.43 0.39 0.17 0.00 4 17 0.45 -0.13 0.00 0.00 0.00 0.43 -0.39 -0.17 0.00 5 17 0.45 0.13 0.00 0.00 0.00 0.43 0.39 -0.17 0.00 6 17 -0.45 -0.13 0.00 0.00 0.00 0.43 -0.39 0.17 0.00 7 35 0.00 0.00 0.15 0.00 0.00 -0.33 0.00 0.00 0.00 8 35 0.00 0.00 -0.15 0.00 0.00 -0.33 0.00 0.00 0.00 7 8 9 B3U B2G B2U Frequencies -- 125.8509 134.9490 138.2819 Red. masses -- 40.9021 47.2337 39.2989 Frc consts -- 0.3817 0.5068 0.4428 IR Inten -- 8.0947 0.0000 7.0439 Atom AN X Y Z X Y Z X Y Z 1 13 -0.14 0.00 0.00 0.00 0.00 0.29 0.00 -0.34 0.00 2 13 -0.14 0.00 0.00 0.00 0.00 -0.29 0.00 -0.34 0.00 3 17 0.35 -0.28 0.00 0.00 0.00 0.36 -0.36 -0.17 0.00 4 17 0.35 -0.28 0.00 0.00 0.00 -0.36 -0.36 -0.17 0.00 5 17 0.35 0.28 0.00 0.00 0.00 -0.36 0.36 -0.17 0.00 6 17 0.35 0.28 0.00 0.00 0.00 0.36 0.36 -0.17 0.00 7 35 -0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.27 0.00 8 35 -0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 0.00 10 11 12 AG B2G B3U Frequencies -- 162.7885 197.1256 241.0983 Red. masses -- 53.6984 30.8533 36.9789 Frc consts -- 0.8384 0.7064 1.2665 IR Inten -- 0.0000 0.0000 99.9539 Atom AN X Y Z X Y Z X Y Z 1 13 0.29 0.00 0.00 0.00 0.00 0.68 0.47 0.00 0.00 2 13 -0.29 0.00 0.00 0.00 0.00 -0.68 0.47 0.00 0.00 3 17 0.15 -0.27 0.00 0.00 0.00 0.02 0.10 0.31 0.00 4 17 -0.15 0.27 0.00 0.00 0.00 -0.02 0.10 0.31 0.00 5 17 -0.15 -0.27 0.00 0.00 0.00 -0.02 0.10 -0.31 0.00 6 17 0.15 0.27 0.00 0.00 0.00 0.02 0.10 -0.31 0.00 7 35 0.00 0.00 0.48 -0.19 0.00 0.00 -0.25 0.00 0.00 8 35 0.00 0.00 -0.48 0.19 0.00 0.00 -0.25 0.00 0.00 13 14 15 AG B1U B3U Frequencies -- 246.8477 341.3413 468.0535 Red. masses -- 36.4975 30.2261 30.5922 Frc consts -- 1.3103 2.0750 3.9487 IR Inten -- 0.0000 160.5008 346.7241 Atom AN X Y Z X Y Z X Y Z 1 13 -0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 2 13 0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 3 17 0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 4 17 -0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 5 17 -0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 6 17 0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 7 35 0.00 0.00 0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 8 35 0.00 0.00 -0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 16 17 18 AG B1G B2U Frequencies -- 494.6586 609.1380 617.3005 Red. masses -- 30.0674 29.1532 29.0955 Frc consts -- 4.3347 6.3734 6.5323 IR Inten -- 0.0000 0.0000 331.6215 Atom AN X Y Z X Y Z X Y Z 1 13 0.56 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 2 13 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 3 17 0.16 0.26 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 4 17 -0.16 -0.26 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 5 17 -0.16 0.26 0.00 0.12 -0.23 0.00 0.12 -0.23 0.00 6 17 0.16 -0.26 0.00 -0.12 0.23 0.00 0.12 -0.23 0.00 7 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 8 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3467.135196037.538986167.48129 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02498 0.01435 0.01404 Rotational constants (GHZ): 0.52053 0.29892 0.29262 Zero-point vibrational energy 25412.3 (Joules/Mol) 6.07369 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 22.97 91.28 123.68 125.04 154.96 (Kelvin) 159.99 181.07 194.16 198.96 234.22 283.62 346.89 355.16 491.11 673.42 711.70 876.41 888.16 Zero-point correction= 0.009679 (Hartree/Particle) Thermal correction to Energy= 0.022533 Thermal correction to Enthalpy= 0.023477 Thermal correction to Gibbs Free Energy= -0.033449 Sum of electronic and zero-point Energies= -2352.396646 Sum of electronic and thermal Energies= -2352.383792 Sum of electronic and thermal Enthalpies= -2352.382848 Sum of electronic and thermal Free Energies= -2352.439774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.139 36.942 119.811 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.468 Vibrational 12.362 30.980 45.876 Vibration 1 0.593 1.986 7.082 Vibration 2 0.597 1.972 4.347 Vibration 3 0.601 1.959 3.750 Vibration 4 0.601 1.958 3.728 Vibration 5 0.606 1.943 3.310 Vibration 6 0.607 1.940 3.248 Vibration 7 0.611 1.927 3.008 Vibration 8 0.613 1.918 2.874 Vibration 9 0.614 1.915 2.828 Vibration 10 0.623 1.888 2.517 Vibration 11 0.637 1.844 2.160 Vibration 12 0.658 1.777 1.795 Vibration 13 0.661 1.768 1.753 Vibration 14 0.721 1.593 1.206 Vibration 15 0.825 1.321 0.743 Vibration 16 0.850 1.262 0.672 Vibration 17 0.968 1.012 0.434 Vibration 18 0.977 0.995 0.421 Q Log10(Q) Ln(Q) Total Bot 0.242975D+16 15.385561 35.426564 Total V=0 0.688024D+20 19.837604 45.677771 Vib (Bot) 0.921802D+01 0.964638 2.221161 Vib (Bot) 1 0.129788D+02 1.113233 2.563314 Vib (Bot) 2 0.325370D+01 0.512377 1.179793 Vib (Bot) 3 0.239345D+01 0.379025 0.872737 Vib (Bot) 4 0.236699D+01 0.374197 0.861621 Vib (Bot) 5 0.190250D+01 0.279326 0.643171 Vib (Bot) 6 0.184144D+01 0.265158 0.610548 Vib (Bot) 7 0.162155D+01 0.209932 0.483385 Vib (Bot) 8 0.150878D+01 0.178625 0.411299 Vib (Bot) 9 0.147112D+01 0.167648 0.386024 Vib (Bot) 10 0.124082D+01 0.093708 0.215771 Vib (Bot) 11 0.101262D+01 0.005446 0.012539 Vib (Bot) 12 0.812874D+00 -0.089977 -0.207179 Vib (Bot) 13 0.791831D+00 -0.101367 -0.233407 Vib (Bot) 14 0.543525D+00 -0.264781 -0.609680 Vib (Bot) 15 0.360964D+00 -0.442536 -1.018976 Vib (Bot) 16 0.333828D+00 -0.476478 -1.097131 Vib (Bot) 17 0.242826D+00 -0.614704 -1.415409 Vib (Bot) 18 0.237578D+00 -0.624193 -1.437258 Vib (V=0) 0.261024D+06 5.416680 12.472367 Vib (V=0) 1 0.134884D+02 1.129960 2.601829 Vib (V=0) 2 0.379189D+01 0.578856 1.332865 Vib (V=0) 3 0.294512D+01 0.469103 1.080150 Vib (V=0) 4 0.291923D+01 0.465268 1.071319 Vib (V=0) 5 0.246711D+01 0.392189 0.903048 Vib (V=0) 6 0.240811D+01 0.381677 0.878844 Vib (V=0) 7 0.219689D+01 0.341809 0.787043 Vib (V=0) 8 0.208947D+01 0.320036 0.736909 Vib (V=0) 9 0.205377D+01 0.312551 0.719676 Vib (V=0) 10 0.183777D+01 0.264291 0.608553 Vib (V=0) 11 0.162933D+01 0.212010 0.488172 Vib (V=0) 12 0.145434D+01 0.162666 0.374552 Vib (V=0) 13 0.143648D+01 0.157300 0.362196 Vib (V=0) 14 0.123852D+01 0.092905 0.213921 Vib (V=0) 15 0.111668D+01 0.047929 0.110361 Vib (V=0) 16 0.110120D+01 0.041866 0.096400 Vib (V=0) 17 0.105585D+01 0.023601 0.054342 Vib (V=0) 18 0.105357D+01 0.022665 0.052188 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.101685D+07 6.007256 13.832217 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000021687 0.000000000 0.000000000 2 13 0.000021687 0.000000000 0.000000000 3 17 -0.000032474 0.000068173 0.000000000 4 17 0.000032474 -0.000068173 0.000000000 5 17 0.000032474 0.000068173 0.000000000 6 17 -0.000032474 -0.000068173 0.000000000 7 35 0.000000000 0.000000000 0.000007398 8 35 0.000000000 0.000000000 -0.000007398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068173 RMS 0.000031530 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 --- 0.00042 0.00533 0.01027 0.01516 0.01533 Eigenvalues --- 0.02036 0.02459 0.02869 0.03281 0.04725 Eigenvalues --- 0.06388 0.09882 0.11512 0.15672 0.25922 Eigenvalues --- 0.28540 0.41511 0.42484 Angle between quadratic step and forces= 41.02 degrees. ClnCor: largest displacement from symmetrization is 6.76D-11 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.26D-27 for atom 8. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.27639 -0.00002 0.00000 0.00072 0.00072 -3.27567 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.27639 0.00002 0.00000 -0.00072 -0.00072 3.27567 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 5.20511 -0.00003 0.00000 -0.00392 -0.00392 5.20118 Y3 3.45386 0.00007 0.00000 0.00203 0.00203 3.45589 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -5.20511 0.00003 0.00000 0.00392 0.00392 -5.20118 Y4 -3.45386 -0.00007 0.00000 -0.00203 -0.00203 -3.45589 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -5.20511 0.00003 0.00000 0.00392 0.00392 -5.20118 Y5 3.45386 0.00007 0.00000 0.00203 0.00203 3.45589 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 5.20511 -0.00003 0.00000 -0.00392 -0.00392 5.20118 Y6 -3.45386 -0.00007 0.00000 -0.00203 -0.00203 -3.45589 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 3.37564 0.00001 0.00000 0.00064 0.00064 3.37628 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -3.37564 -0.00001 0.00000 -0.00064 -0.00064 -3.37628 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003924 0.001800 NO RMS Displacement 0.001825 0.001200 NO Predicted change in Energy=-5.210995D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-110|Freq|RB3LYP|Gen|Al2Br2Cl4|AC5116|11-May -2018|0||# freq b3lyp/gen geom=connectivity gfinput integral=grid=ultr afine pseudo=read||Al2Br2Cl4 Br bridge Symm Opt 6-31G/LanLDZ||0,1|Al,- 1.73379,0.,0.|Al,1.73379,0.,0.|Cl,2.754424,1.827705,0.|Cl,-2.754424,-1 .827705,0.|Cl,-2.754424,1.827705,0.|Cl,2.754424,-1.827705,0.|Br,0.,0., 1.786311|Br,0.,0.,-1.786311||Version=EM64W-G09RevD.01|State=1-AG|HF=-2 352.406325|RMSD=7.582e-009|RMSF=3.153e-005|ZeroPoint=0.009679|Thermal= 0.0225325|Dipole=0.,0.,0.|DipoleDeriv=2.2643841,0.,0.,0.,1.8888789,0., 0.,0.,1.3905045,2.2643841,0.,0.,0.,1.8888789,0.,0.,0.,1.3905045,-0.631 6632,-0.2491367,0.,-0.3667315,-0.8054546,0.,0.,0.,-0.3269074,-0.631663 2,-0.2491367,0.,-0.3667315,-0.8054546,0.,0.,0.,-0.3269074,-0.6316632,0 .2491367,0.,0.3667315,-0.8054546,0.,0.,0.,-0.3269074,-0.6316632,0.2491 367,0.,0.3667315,-0.8054546,0.,0.,0.,-0.3269074,-1.0010578,0.,0.,0.,-0 .2779697,0.,0.,0.,-0.7366897,-1.0010578,0.,0.,0.,-0.2779697,0.,0.,0.,- 0.7366897|Polar=125.4177928,0.,105.316636,0.,0.,90.4152996|PG=D02H [C2 (Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]|NImag=0||0.14541907,0.,0.26340345,0., 0.,0.06604867,-0.01547885,0.,0.,0.14541907,0.,0.00518557,0.,0.,0.26340 345,0.,0.,0.03217666,0.,0.,0.06604867,0.00274128,-0.00000284,0.,-0.044 69645,-0.06432220,0.,0.04950586,0.00221757,-0.00135665,0.,-0.06161677, -0.12529802,0.,0.06961477,0.13421169,0.,0.,-0.00462845,0.,0.,-0.009007 95,0.,0.,0.00797289,-0.04469645,-0.06432220,0.,0.00274128,-0.00000284, 0.,-0.00064729,-0.00056291,0.,0.04950586,-0.06161677,-0.12529802,0.,0. 00221757,-0.00135665,0.,-0.00056291,-0.00014543,0.,0.06961477,0.134211 69,0.,0.,-0.00900795,0.,0.,-0.00462845,0.,0.,0.00075582,0.,0.,0.007972 89,-0.04469645,0.06432220,0.,0.00274128,0.00000284,0.,-0.00067890,-0.0 0056488,0.,0.00236747,-0.00213570,0.,0.04950586,0.06161677,-0.12529802 ,0.,-0.00221757,-0.00135665,0.,0.00056488,0.00098471,0.,0.00213570,-0. 00774887,0.,-0.06961477,0.13421169,0.,0.,-0.00900795,0.,0.,-0.00462845 ,0.,0.,0.00062432,0.,0.,0.00277824,0.,0.,0.00797289,0.00274128,0.00000 284,0.,-0.04469645,0.06432220,0.,0.00236747,-0.00213570,0.,-0.00067890 ,-0.00056488,0.,-0.00064729,0.00056291,0.,0.04950586,-0.00221757,-0.00 135665,0.,0.06161677,-0.12529802,0.,0.00213570,-0.00774887,0.,0.000564 88,0.00098471,0.,0.00056291,-0.00014543,0.,-0.06961477,0.13421169,0.,0 .,-0.00462845,0.,0.,-0.00900795,0.,0.,0.00277824,0.,0.,0.00062432,0.,0 .,0.00075582,0.,0.,0.00797289,-0.02301495,0.,-0.00969178,-0.02301495,0 .,0.00969178,-0.00429599,-0.00347604,0.00509391,-0.00429599,-0.0034760 4,-0.00509391,-0.00429599,0.00347604,-0.00509391,-0.00429599,0.0034760 4,0.00509391,0.05671924,0.,-0.00763984,0.,0.,-0.00763984,0.,-0.0037137 0,-0.00032372,0.00259722,-0.00371370,-0.00032372,-0.00259722,0.0037137 0,-0.00032372,0.00259722,0.00371370,-0.00032372,-0.00259722,0.,0.01360 006,-0.01896559,0.,-0.03547626,0.01896559,0.,-0.03547626,0.00224485,0. 00067671,0.00075257,-0.00224485,-0.00067671,0.00075257,-0.00224485,0.0 0067671,0.00075257,0.00224485,-0.00067671,0.00075257,0.,0.,0.08439678, -0.02301495,0.,0.00969178,-0.02301495,0.,-0.00969178,-0.00429599,-0.00 347604,-0.00509391,-0.00429599,-0.00347604,0.00509391,-0.00429599,0.00 347604,0.00509391,-0.00429599,0.00347604,-0.00509391,0.00649460,0.,0., 0.05671924,0.,-0.00763984,0.,0.,-0.00763984,0.,-0.00371370,-0.00032372 ,-0.00259722,-0.00371370,-0.00032372,0.00259722,0.00371370,-0.00032372 ,-0.00259722,0.00371370,-0.00032372,0.00259722,0.,0.00297451,0.,0.,0.0 1360006,0.01896559,0.,-0.03547626,-0.01896559,0.,-0.03547626,-0.002244 85,-0.00067671,0.00075257,0.00224485,0.00067671,0.00075257,0.00224485, -0.00067671,0.00075257,-0.00224485,0.00067671,0.00075257,0.,0.,-0.0164 5452,0.,0.,0.08439678||0.00002169,0.,0.,-0.00002169,0.,0.,0.00003247,- 0.00006817,0.,-0.00003247,0.00006817,0.,-0.00003247,-0.00006817,0.,0.0 0003247,0.00006817,0.,0.,0.,-0.00000740,0.,0.,0.00000740|||@ GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 3 minutes 33.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 11 17:36:47 2018.