Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2512. 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 15-Oct-2013 ****************************************** 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; ----------------------------------------------- msm11 - al2cl4br2 molecule 2 first optimisation ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.73329 0. 0. Al 1.73329 0. 0. Cl 2.75172 1.82905 0. Cl -2.75172 -1.82905 0. Br 0. 0. 1.78662 Br 0. 0. -1.78662 Cl -2.75172 1.82905 0. Cl 2.75172 -1.82905 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 -1.733287 0.000000 0.000000 2 13 0 1.733287 0.000000 0.000000 3 17 0 2.751715 1.829055 0.000000 4 17 0 -2.751715 -1.829055 0.000000 5 35 0 0.000000 0.000000 1.786617 6 35 0 0.000000 0.000000 -1.786617 7 17 0 -2.751715 1.829055 0.000000 8 17 0 2.751715 -1.829055 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466574 0.000000 3 Cl 4.843623 2.093475 0.000000 4 Cl 2.093475 4.843623 6.608291 0.000000 5 Br 2.489234 2.489234 3.756245 3.756245 0.000000 6 Br 2.489234 2.489234 3.756245 3.756245 3.573234 7 Cl 2.093475 4.843623 5.503430 3.658109 3.756245 8 Cl 4.843623 2.093475 3.658109 5.503430 3.756245 6 7 8 6 Br 0.000000 7 Cl 3.756245 0.000000 8 Cl 3.756245 6.608291 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 -1.733287 0.000000 0.000000 2 13 0 1.733287 0.000000 0.000000 3 17 0 2.751715 1.829055 0.000000 4 17 0 -2.751715 -1.829055 0.000000 5 35 0 0.000000 0.000000 1.786617 6 35 0 0.000000 0.000000 -1.786617 7 17 0 -2.751715 1.829055 0.000000 8 17 0 2.751715 -1.829055 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200658 0.2991837 0.2929627 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 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 750.0597593179 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 7.79D-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=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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B3U) (B2G) (AG) (B1U) (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=33987120. 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) = -2352.40630795 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 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=33919028. 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= 9.51D+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 8.50D-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 2.95D-02. 12 vectors produced by pass 4 Test12= 3.15D-14 8.33D-09 XBig12= 1.92D-04 4.16D-03. 12 vectors produced by pass 5 Test12= 3.15D-14 8.33D-09 XBig12= 7.10D-07 1.85D-04. 12 vectors produced by pass 6 Test12= 3.15D-14 8.33D-09 XBig12= 2.05D-09 7.64D-06. 5 vectors produced by pass 7 Test12= 3.15D-14 8.33D-09 XBig12= 6.83D-12 5.85D-07. 3 vectors produced by pass 8 Test12= 3.15D-14 8.33D-09 XBig12= 1.98D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.34D-15 Solved reduced A of dimension 92 with 12 vectors. Isotropic polarizability for W= 0.000000 107.06 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 -- -101.53735-101.53735-101.53734-101.53734 -56.15905 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47110 -9.47109 Alpha occ. eigenvalues -- -7.23078 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22604 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24814 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83148 -0.83135 -0.83025 Alpha occ. eigenvalues -- -0.82360 -0.49395 -0.48452 -0.43059 -0.42574 Alpha occ. eigenvalues -- -0.41813 -0.40560 -0.40314 -0.38053 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35834 -0.35661 -0.35471 -0.34943 Alpha occ. eigenvalues -- -0.34689 -0.34240 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06864 -0.06243 -0.03017 0.01469 0.01662 Alpha virt. eigenvalues -- 0.02758 0.02925 0.04719 0.08946 0.11971 Alpha virt. eigenvalues -- 0.13534 0.14952 0.16252 0.17929 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32014 0.32840 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34031 0.34116 0.34779 0.41253 0.43201 Alpha virt. eigenvalues -- 0.43429 0.43572 0.45079 0.45509 0.46121 Alpha virt. eigenvalues -- 0.48465 0.50133 0.50690 0.53933 0.55143 Alpha virt. eigenvalues -- 0.55994 0.57303 0.59709 0.60591 0.61062 Alpha virt. eigenvalues -- 0.61893 0.62559 0.62893 0.64005 0.67439 Alpha virt. eigenvalues -- 0.68147 0.68424 0.79569 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85080 0.85220 0.85304 0.85405 0.85560 Alpha virt. eigenvalues -- 0.86536 0.89337 0.90283 0.91710 0.92668 Alpha virt. eigenvalues -- 0.94965 0.95383 0.98982 1.01979 1.20472 Alpha virt. eigenvalues -- 1.21265 1.27160 1.27691 19.05629 19.81346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303523 -0.036946 -0.004221 0.412316 0.213370 0.213370 2 Al -0.036946 11.303523 0.412316 -0.004221 0.213370 0.213370 3 Cl -0.004221 0.412316 16.828119 -0.000001 -0.017832 -0.017832 4 Cl 0.412316 -0.004221 -0.000001 16.828119 -0.017832 -0.017832 5 Br 0.213370 0.213370 -0.017832 -0.017832 6.815749 -0.047314 6 Br 0.213370 0.213370 -0.017832 -0.017832 -0.047314 6.815749 7 Cl 0.412316 -0.004221 0.000048 -0.017276 -0.017832 -0.017832 8 Cl -0.004221 0.412316 -0.017276 0.000048 -0.017832 -0.017832 7 8 1 Al 0.412316 -0.004221 2 Al -0.004221 0.412316 3 Cl 0.000048 -0.017276 4 Cl -0.017276 0.000048 5 Br -0.017832 -0.017832 6 Br -0.017832 -0.017832 7 Cl 16.828119 -0.000001 8 Cl -0.000001 16.828119 Mulliken charges: 1 1 Al 0.490492 2 Al 0.490492 3 Cl -0.183322 4 Cl -0.183322 5 Br -0.123849 6 Br -0.123849 7 Cl -0.183322 8 Cl -0.183322 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490492 2 Al 0.490492 3 Cl -0.183322 4 Cl -0.183322 5 Br -0.123849 6 Br -0.123849 7 Cl -0.183322 8 Cl -0.183322 APT charges: 1 1 Al 1.848045 2 Al 1.848045 3 Cl -0.588044 4 Cl -0.588044 5 Br -0.671958 6 Br -0.671958 7 Cl -0.588044 8 Cl -0.588044 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.848045 2 Al 1.848045 3 Cl -0.588044 4 Cl -0.588044 5 Br -0.671958 6 Br -0.671958 7 Cl -0.588044 8 Cl -0.588044 Electronic spatial extent (au): = 3337.9770 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= -115.6962 YY= -114.1709 ZZ= -104.1847 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3456 YY= -2.8203 ZZ= 7.1659 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= -2990.1567 YYYY= -1155.2417 ZZZZ= -708.5601 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.0781 XXZZ= -580.1529 YYZZ= -317.5184 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500597593179D+02 E-N=-7.084794681216D+03 KE= 2.329846328897D+03 Symmetry AG KE= 6.165034064547D+02 Symmetry B1G KE= 4.348494897762D+02 Symmetry B2G KE= 6.651106413610D+01 Symmetry B3G KE= 4.698312679468D+01 Symmetry AU KE= 4.561548023354D+01 Symmetry B1U KE= 6.739564219927D+01 Symmetry B2U KE= 4.361648958393D+02 Symmetry B3U KE= 6.158232234634D+02 Exact polarizability: 125.339 0.000 105.392 0.000 0.000 90.437 Approx polarizability: 155.060 0.000 148.840 0.000 0.000 133.309 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 --- -5.1549 -4.9460 -3.3779 0.0021 0.0023 0.0024 Low frequencies --- 14.8476 63.3179 86.1117 Diagonal vibrational polarizability: 102.8163522 75.2925716 47.7397613 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 -- 14.8476 63.3179 86.1113 Red. masses -- 41.0122 34.9689 47.7828 Frc consts -- 0.0053 0.0826 0.2088 IR Inten -- 0.3432 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 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 6 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 7 17 -0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 8 17 -0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 4 5 6 AG B1U B1G Frequencies -- 86.8474 107.6007 111.0794 Red. masses -- 36.1713 44.4381 32.7372 Frc consts -- 0.1607 0.3031 0.2380 IR Inten -- 0.0000 4.5763 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 35 0.00 0.00 0.15 0.00 0.00 0.33 0.00 0.00 0.00 6 35 0.00 0.00 -0.15 0.00 0.00 0.33 0.00 0.00 0.00 7 17 0.45 0.13 0.00 0.00 0.00 -0.43 0.39 -0.17 0.00 8 17 -0.45 -0.13 0.00 0.00 0.00 -0.43 -0.39 0.17 0.00 7 8 9 B3U B2G B2U Frequencies -- 125.6487 134.8878 138.3785 Red. masses -- 40.8802 47.1261 39.3303 Frc consts -- 0.3803 0.5052 0.4437 IR Inten -- 8.1497 0.0000 7.0394 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 0.00 0.00 0.00 0.00 0.30 0.00 0.34 0.00 2 13 0.14 0.00 0.00 0.00 0.00 -0.30 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 35 0.27 0.00 0.00 0.39 0.00 0.00 0.00 -0.27 0.00 6 35 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 -0.27 0.00 7 17 -0.35 -0.28 0.00 0.00 0.00 -0.36 -0.36 0.17 0.00 8 17 -0.35 -0.28 0.00 0.00 0.00 0.36 -0.36 0.17 0.00 10 11 12 AG B2G B3U Frequencies -- 162.6550 196.9705 241.0376 Red. masses -- 53.6474 30.8932 36.9964 Frc consts -- 0.8362 0.7062 1.2664 IR Inten -- 0.0000 0.0000 99.7438 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 35 0.00 0.00 0.48 -0.19 0.00 0.00 -0.25 0.00 0.00 6 35 0.00 0.00 -0.48 0.19 0.00 0.00 -0.25 0.00 0.00 7 17 -0.15 -0.27 0.00 0.00 0.00 -0.02 0.10 -0.31 0.00 8 17 0.15 0.27 0.00 0.00 0.00 0.02 0.10 -0.31 0.00 13 14 15 AG B1U B3U Frequencies -- 246.7882 341.3585 467.1441 Red. masses -- 36.5224 30.2306 30.5924 Frc consts -- 1.3106 2.0755 3.9334 IR Inten -- 0.0000 160.6558 346.4473 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 35 0.00 0.00 0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 6 35 0.00 0.00 -0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 7 17 -0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 8 17 0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 16 17 18 AG B1G B2U Frequencies -- 493.8337 608.1174 616.3357 Red. masses -- 30.0657 29.1541 29.0947 Frc consts -- 4.3200 6.3522 6.5118 IR Inten -- 0.0000 0.0000 331.8576 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 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 6 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 7 17 -0.16 0.26 0.00 0.12 -0.23 0.00 0.12 -0.23 0.00 8 17 0.16 -0.26 0.00 -0.12 0.23 0.00 0.12 -0.23 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3470.216826032.218196160.31135 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) 0.02496 0.01436 0.01406 Rotational constants (GHZ): 0.52007 0.29918 0.29296 Zero-point vibrational energy 25378.5 (Joules/Mol) 6.06562 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.36 91.10 123.89 124.95 154.81 (Kelvin) 159.82 180.78 194.07 199.10 234.02 283.40 346.80 355.07 491.14 672.12 710.52 874.94 886.77 Zero-point correction= 0.009666 (Hartree/Particle) Thermal correction to Energy= 0.022526 Thermal correction to Enthalpy= 0.023470 Thermal correction to Gibbs Free Energy= -0.033533 Sum of electronic and zero-point Energies= -2352.396642 Sum of electronic and thermal Energies= -2352.383782 Sum of electronic and thermal Enthalpies= -2352.382838 Sum of electronic and thermal Free Energies= -2352.439841 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.951 119.974 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.467 Vibrational 12.358 30.989 46.040 Vibration 1 0.593 1.986 7.226 Vibration 2 0.597 1.972 4.351 Vibration 3 0.601 1.959 3.747 Vibration 4 0.601 1.958 3.730 Vibration 5 0.606 1.943 3.312 Vibration 6 0.607 1.940 3.250 Vibration 7 0.611 1.927 3.012 Vibration 8 0.613 1.919 2.875 Vibration 9 0.614 1.915 2.826 Vibration 10 0.623 1.888 2.519 Vibration 11 0.636 1.844 2.161 Vibration 12 0.658 1.778 1.795 Vibration 13 0.661 1.768 1.753 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 1.015 0.436 Vibration 18 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.265556D+16 15.424156 35.515432 Total V=0 0.741785D+20 19.870278 45.753006 Vib (Bot) 0.100805D+02 1.003484 2.310607 Vib (Bot) 1 0.139538D+02 1.144694 2.635755 Vib (Bot) 2 0.326007D+01 0.513228 1.181750 Vib (Bot) 3 0.238925D+01 0.378262 0.870980 Vib (Bot) 4 0.236871D+01 0.374511 0.862344 Vib (Bot) 5 0.190440D+01 0.279759 0.644168 Vib (Bot) 6 0.184341D+01 0.265621 0.611616 Vib (Bot) 7 0.162424D+01 0.210651 0.485043 Vib (Bot) 8 0.150949D+01 0.178829 0.411769 Vib (Bot) 9 0.147006D+01 0.167334 0.385301 Vib (Bot) 10 0.124189D+01 0.094082 0.216633 Vib (Bot) 11 0.101347D+01 0.005813 0.013385 Vib (Bot) 12 0.813101D+00 -0.089855 -0.206900 Vib (Bot) 13 0.792044D+00 -0.101251 -0.233138 Vib (Bot) 14 0.543491D+00 -0.264807 -0.609741 Vib (Bot) 15 0.361943D+00 -0.441360 -1.016269 Vib (Bot) 16 0.334628D+00 -0.475438 -1.094737 Vib (Bot) 17 0.243492D+00 -0.613515 -1.412671 Vib (Bot) 18 0.238191D+00 -0.623074 -1.434680 Vib (V=0) 0.281583D+06 5.449606 12.548181 Vib (V=0) 1 0.144628D+02 1.160252 2.671580 Vib (V=0) 2 0.379819D+01 0.579577 1.334526 Vib (V=0) 3 0.294101D+01 0.468496 1.078752 Vib (V=0) 4 0.292090D+01 0.465517 1.071893 Vib (V=0) 5 0.246895D+01 0.392512 0.903791 Vib (V=0) 6 0.241001D+01 0.382019 0.879632 Vib (V=0) 7 0.219946D+01 0.342316 0.788213 Vib (V=0) 8 0.209014D+01 0.320175 0.737231 Vib (V=0) 9 0.205276D+01 0.312338 0.719185 Vib (V=0) 10 0.183876D+01 0.264526 0.609093 Vib (V=0) 11 0.163010D+01 0.212215 0.488643 Vib (V=0) 12 0.145453D+01 0.162724 0.374685 Vib (V=0) 13 0.143666D+01 0.157354 0.362322 Vib (V=0) 14 0.123850D+01 0.092896 0.213901 Vib (V=0) 15 0.111725D+01 0.048152 0.110874 Vib (V=0) 16 0.110164D+01 0.042041 0.096804 Vib (V=0) 17 0.105614D+01 0.023720 0.054618 Vib (V=0) 18 0.105384D+01 0.022773 0.052438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.101626D+07 6.007005 13.831639 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000010290 0.000000000 0.000000000 2 13 0.000010290 0.000000000 0.000000000 3 17 0.000006980 -0.000016895 0.000000000 4 17 -0.000006980 0.000016895 0.000000000 5 35 0.000000000 0.000000000 0.000013176 6 35 0.000000000 0.000000000 -0.000013176 7 17 -0.000006980 -0.000016895 0.000000000 8 17 0.000006980 0.000016895 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016895 RMS 0.000008887 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 --- 0.00036 0.00531 0.01025 0.01524 0.01530 Eigenvalues --- 0.02031 0.02450 0.02861 0.03289 0.04715 Eigenvalues --- 0.06388 0.09882 0.11513 0.15678 0.25822 Eigenvalues --- 0.28445 0.41373 0.42350 Angle between quadratic step and forces= 49.27 degrees. ClnCor: largest displacement from symmetrization is 3.21D-10 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.11D-27 for atom 5. 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 -3.27544 -0.00001 0.00000 -0.00030 -0.00030 -3.27574 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 3.27544 0.00001 0.00000 0.00030 0.00030 3.27574 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 5.19999 0.00001 0.00000 0.00101 0.00101 5.20099 Y3 3.45641 -0.00002 0.00000 -0.00047 -0.00047 3.45595 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -5.19999 -0.00001 0.00000 -0.00101 -0.00101 -5.20099 Y4 -3.45641 0.00002 0.00000 0.00047 0.00047 -3.45595 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 3.37622 0.00001 0.00000 -0.00006 -0.00006 3.37616 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 -3.37622 -0.00001 0.00000 0.00006 0.00006 -3.37616 X7 -5.19999 -0.00001 0.00000 -0.00101 -0.00101 -5.20099 Y7 3.45641 -0.00002 0.00000 -0.00047 -0.00047 3.45595 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 5.19999 0.00001 0.00000 0.00101 0.00101 5.20099 Y8 -3.45641 0.00002 0.00000 0.00047 0.00047 -3.45595 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001006 0.001800 YES RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-3.208717D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|Gen|Al2Br2Cl4|MSM11|15-Oct- 2013|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||msm11 - al2cl4br2 molecule 2 first optimisation||0,1|Al,-1.73328697,0.,0.|Al ,1.73328697,0.,0.|Cl,2.75171521,1.82905474,0.|Cl,-2.75171521,-1.829054 74,0.|Br,0.,0.,1.786617|Br,0.,0.,-1.786617|Cl,-2.75171521,1.82905474,0 .|Cl,2.75171521,-1.82905474,0.||Version=EM64W-G09RevD.01|State=1-AG|HF =-2352.4063079|RMSD=4.498e-009|RMSF=8.887e-006|ZeroPoint=0.0096662|The rmal=0.0225259|Dipole=0.,0.,0.|DipoleDeriv=2.2632435,0.,0.,0.,1.889603 8,0.,0.,0.,1.3912886,2.2632435,0.,0.,0.,1.8896038,0.,0.,0.,1.3912886,- 0.6312117,-0.2487095,0.,-0.3669356,-0.8058237,0.,0.,0.,-0.3270962,-0.6 312117,-0.2487095,0.,-0.3669356,-0.8058237,0.,0.,0.,-0.3270962,-1.0008 202,0.,0.,0.,-0.2779565,0.,0.,0.,-0.7370962,-1.0008201,0.,0.,0.,-0.277 9565,0.,0.,0.,-0.7370962,-0.6312117,0.2487095,0.,0.3669356,-0.8058237, 0.,0.,0.,-0.3270962,-0.6312117,0.2487095,0.,0.3669356,-0.8058237,0.,0. ,0.,-0.3270962|Polar=125.3387578,0.,105.391762,0.,0.,90.4372307|PG=D02 H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]|NImag=0||0.14497929,0.,0.2625909 7,0.,0.,0.06601575,-0.01549002,0.,0.,0.14497929,0.,0.00521666,0.,0.,0. 26259097,0.,0.,0.03220477,0.,0.,0.06601575,0.00274394,0.00000108,0.,-0 .04449261,-0.06405175,0.,0.04929658,0.00222140,-0.00136361,0.,-0.06135 647,-0.12489713,0.,0.06938681,0.13379397,0.,0.,-0.00464106,0.,0.,-0.00 896513,0.,0.,0.00794309,-0.04449261,-0.06405175,0.,0.00274394,0.000001 08,0.,-0.00064719,-0.00056402,0.,0.04929658,-0.06135647,-0.12489713,0. ,0.00222140,-0.00136361,0.,-0.00056402,-0.00014643,0.,0.06938681,0.133 79397,0.,0.,-0.00896513,0.,0.,-0.00464106,0.,0.,0.00075949,0.,0.,0.007 94309,-0.02299596,0.,-0.00968493,-0.02299596,0.,0.00968493,-0.00430925 ,-0.00349767,0.00511244,-0.00430925,-0.00349767,-0.00511244,0.05673133 ,0.,-0.00764308,0.,0.,-0.00764308,0.,-0.00373226,-0.00033883,0.0026133 5,-0.00373226,-0.00033883,-0.00261335,0.,0.01366914,-0.01898389,0.,-0. 03550407,0.01898389,0.,-0.03550407,0.00225098,0.00068437,0.00075325,-0 .00225098,-0.00068437,0.00075325,0.,0.,0.08442116,-0.02299596,0.,0.009 68493,-0.02299596,0.,-0.00968493,-0.00430925,-0.00349767,-0.00511244,- 0.00430925,-0.00349767,0.00511244,0.00649757,0.,0.,0.05673133,0.,-0.00 764308,0.,0.,-0.00764308,0.,-0.00373226,-0.00033883,-0.00261335,-0.003 73226,-0.00033883,0.00261335,0.,0.00297234,0.,0.,0.01366914,0.01898389 ,0.,-0.03550407,-0.01898389,0.,-0.03550407,-0.00225097,-0.00068437,0.0 0075325,0.00225097,0.00068437,0.00075325,0.,0.,-0.01642603,0.,0.,0.084 42116,-0.04449261,0.06405175,0.,0.00274394,-0.00000108,0.,-0.00068355, -0.00056107,0.,0.00240133,-0.00213132,0.,-0.00430925,0.00373226,-0.002 25097,-0.00430925,0.00373226,0.00225098,0.04929658,0.06135647,-0.12489 713,0.,-0.00222140,-0.00136361,0.,0.00056107,0.00098985,0.,0.00213132, -0.00769899,0.,0.00349767,-0.00033883,0.00068437,0.00349767,-0.0003388 3,-0.00068437,-0.06938681,0.13379397,0.,0.,-0.00896513,0.,0.,-0.004641 06,0.,0.,0.00062712,0.,0.,0.00276998,-0.00511244,0.00261335,0.00075325 ,0.00511244,-0.00261335,0.00075325,0.,0.,0.00794309,0.00274394,-0.0000 0108,0.,-0.04449261,0.06405175,0.,0.00240133,-0.00213132,0.,-0.0006835 5,-0.00056107,0.,-0.00430925,0.00373226,0.00225097,-0.00430925,0.00373 226,-0.00225098,-0.00064719,0.00056402,0.,0.04929658,-0.00222140,-0.00 136361,0.,0.06135647,-0.12489713,0.,0.00213132,-0.00769899,0.,0.000561 07,0.00098985,0.,0.00349767,-0.00033883,-0.00068437,0.00349767,-0.0003 3883,0.00068437,0.00056402,-0.00014643,0.,-0.06938681,0.13379397,0.,0. ,-0.00464106,0.,0.,-0.00896513,0.,0.,0.00276998,0.,0.,0.00062712,0.005 11244,-0.00261335,0.00075325,-0.00511244,0.00261335,0.00075325,0.,0.,0 .00075949,0.,0.,0.00794309||0.00001029,0.,0.,-0.00001029,0.,0.,-0.0000 0698,0.00001690,0.,0.00000698,-0.00001690,0.,0.,0.,-0.00001318,0.,0.,0 .00001318,0.00000698,0.00001690,0.,-0.00000698,-0.00001690,0.|||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 14:24:59 2013.