Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3696. 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 20-Oct-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_1\AL2BR2CL4_ISO1_OPT2_FR EQ1.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; -------------------------- AL2BR2CL4 MIXED OPT2 FREQ1 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.73344 0. 0. Al -1.73344 0. 0. Cl 2.75212 1.82889 0. Cl 2.75212 -1.82889 0. Cl -2.75212 1.82889 0. Cl -2.75212 -1.82889 0. Br 0. 0. 1.78662 Br 0. 0. -1.78662 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 1.733438 0.000000 0.000000 2 13 0 -1.733438 0.000000 0.000000 3 17 0 2.752120 1.828889 0.000000 4 17 0 2.752120 -1.828889 0.000000 5 17 0 -2.752120 1.828889 0.000000 6 17 0 -2.752120 -1.828889 0.000000 7 35 0 0.000000 0.000000 1.786619 8 35 0 0.000000 0.000000 -1.786619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466876 0.000000 3 Cl 2.093454 4.844075 0.000000 4 Cl 2.093454 4.844075 3.657778 0.000000 5 Cl 4.844075 2.093454 5.504240 6.608782 0.000000 6 Cl 4.844075 2.093454 6.608782 5.504240 3.657778 7 Br 2.489340 2.489340 3.756462 3.756462 3.756462 8 Br 2.489340 2.489340 3.756462 3.756462 3.756462 6 7 8 6 Cl 0.000000 7 Br 3.756462 0.000000 8 Br 3.756462 3.573238 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 1.733438 0.000000 0.000000 2 13 0 -1.733438 0.000000 0.000000 3 17 0 2.752120 1.828889 0.000000 4 17 0 2.752120 -1.828889 0.000000 5 17 0 -2.752120 1.828889 0.000000 6 17 0 -2.752120 -1.828889 0.000000 7 35 0 0.000000 0.000000 1.786619 8 35 0 0.000000 0.000000 -1.786619 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201106 0.2991385 0.2929048 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 750.0356786013 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= 7.79D-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) = -2352.40630798 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= 1.08D+01 8.53D-01. 12 vectors produced by pass 2 Test12= 3.15D-14 8.33D-09 XBig12= 3.32D-01 1.71D-01. 12 vectors produced by pass 3 Test12= 3.15D-14 8.33D-09 XBig12= 2.61D-02 3.27D-02. 12 vectors produced by pass 4 Test12= 3.15D-14 8.33D-09 XBig12= 2.76D-04 4.81D-03. 12 vectors produced by pass 5 Test12= 3.15D-14 8.33D-09 XBig12= 3.66D-06 4.55D-04. 11 vectors produced by pass 6 Test12= 3.15D-14 8.33D-09 XBig12= 1.19D-08 2.01D-05. 4 vectors produced by pass 7 Test12= 3.15D-14 8.33D-09 XBig12= 4.01D-11 1.28D-06. 3 vectors produced by pass 8 Test12= 3.15D-14 8.33D-09 XBig12= 1.00D-13 6.76D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-15 Solved reduced A of dimension 90 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 -56.15906 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47110 -9.47109 Alpha occ. eigenvalues -- -7.23078 -7.23077 -7.23076 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22604 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24815 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85443 -0.84201 -0.83147 -0.83135 -0.83025 Alpha occ. eigenvalues -- -0.82359 -0.49395 -0.48451 -0.43058 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40560 -0.40315 -0.38052 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35661 -0.35471 -0.34943 Alpha occ. eigenvalues -- -0.34690 -0.34240 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06245 -0.03018 0.01472 0.01664 Alpha virt. eigenvalues -- 0.02757 0.02922 0.04716 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13534 0.14951 0.16252 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32016 0.32839 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34030 0.34116 0.34780 0.41249 0.43200 Alpha virt. eigenvalues -- 0.43429 0.43574 0.45081 0.45510 0.46124 Alpha virt. eigenvalues -- 0.48466 0.50129 0.50687 0.53933 0.55141 Alpha virt. eigenvalues -- 0.55992 0.57301 0.59707 0.60593 0.61067 Alpha virt. eigenvalues -- 0.61895 0.62564 0.62892 0.64005 0.67436 Alpha virt. eigenvalues -- 0.68138 0.68424 0.79570 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86536 0.89335 0.90279 0.91712 0.92671 Alpha virt. eigenvalues -- 0.94964 0.95382 0.98985 1.01982 1.20469 Alpha virt. eigenvalues -- 1.21262 1.27165 1.27695 19.05608 19.81318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303494 -0.036928 0.412322 0.412322 -0.004220 -0.004220 2 Al -0.036928 11.303494 -0.004220 -0.004220 0.412322 0.412322 3 Cl 0.412322 -0.004220 16.828091 -0.017293 0.000048 -0.000001 4 Cl 0.412322 -0.004220 -0.017293 16.828091 -0.000001 0.000048 5 Cl -0.004220 0.412322 0.000048 -0.000001 16.828091 -0.017293 6 Cl -0.004220 0.412322 -0.000001 0.000048 -0.017293 16.828091 7 Br 0.213346 0.213346 -0.017822 -0.017822 -0.017822 -0.017822 8 Br 0.213346 0.213346 -0.017822 -0.017822 -0.017822 -0.017822 7 8 1 Al 0.213346 0.213346 2 Al 0.213346 0.213346 3 Cl -0.017822 -0.017822 4 Cl -0.017822 -0.017822 5 Cl -0.017822 -0.017822 6 Cl -0.017822 -0.017822 7 Br 6.815845 -0.047319 8 Br -0.047319 6.815845 Mulliken charges: 1 1 Al 0.490537 2 Al 0.490537 3 Cl -0.183303 4 Cl -0.183303 5 Cl -0.183303 6 Cl -0.183303 7 Br -0.123931 8 Br -0.123931 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490537 2 Al 0.490537 3 Cl -0.183303 4 Cl -0.183303 5 Cl -0.183303 6 Cl -0.183303 7 Br -0.123931 8 Br -0.123931 APT charges: 1 1 Al 1.848087 2 Al 1.848087 3 Cl -0.588048 4 Cl -0.588048 5 Cl -0.588048 6 Cl -0.588048 7 Br -0.671992 8 Br -0.671992 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.848087 2 Al 1.848087 3 Cl -0.588048 4 Cl -0.588048 5 Cl -0.588048 6 Cl -0.588048 7 Br -0.671992 8 Br -0.671992 Electronic spatial extent (au): = 3338.4232 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= -115.7010 YY= -114.1691 ZZ= -104.1862 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3489 YY= -2.8170 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= -2990.9614 YYYY= -1155.0656 ZZZZ= -708.5780 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.1619 XXZZ= -580.2777 YYZZ= -317.4883 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500356786013D+02 E-N=-7.084746368322D+03 KE= 2.329846233814D+03 Symmetry AG KE= 6.165032839399D+02 Symmetry B1G KE= 4.348496481727D+02 Symmetry B2G KE= 6.651091584580D+01 Symmetry B3G KE= 4.698314684206D+01 Symmetry AU KE= 4.561552885338D+01 Symmetry B1U KE= 6.739554703607D+01 Symmetry B2U KE= 4.361650684257D+02 Symmetry B3U KE= 6.158230946985D+02 Exact polarizability: 125.360 0.000 105.383 0.000 0.000 90.439 Approx polarizability: 155.089 0.000 148.823 0.000 0.000 133.314 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 --- -5.1329 -4.9644 -3.1640 -0.0011 -0.0008 0.0024 Low frequencies --- 14.8503 63.2856 86.0867 Diagonal vibrational polarizability: 102.8356997 75.3533149 47.7485891 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 -- 14.8503 63.2856 86.0862 Red. masses -- 41.0117 34.9689 47.7812 Frc consts -- 0.0053 0.0825 0.2086 IR Inten -- 0.3438 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 -- 86.8526 107.5809 111.0687 Red. masses -- 36.1705 44.4391 32.7370 Frc consts -- 0.1608 0.3030 0.2379 IR Inten -- 0.0000 4.5734 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 -- 125.6527 134.8786 138.3673 Red. masses -- 40.8816 47.1337 39.3305 Frc consts -- 0.3803 0.5052 0.4437 IR Inten -- 8.1421 0.0000 7.0408 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 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 -- 162.6515 196.8790 240.9938 Red. masses -- 53.6525 30.8907 36.9955 Frc consts -- 0.8363 0.7055 1.2659 IR Inten -- 0.0000 0.0000 99.7817 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 -- 246.7430 341.2999 467.1956 Red. masses -- 36.5207 30.2301 30.5923 Frc consts -- 1.3100 2.0747 3.9342 IR Inten -- 0.0000 160.6509 346.5155 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 -- 493.8781 608.1218 616.3365 Red. masses -- 30.0658 29.1542 29.0949 Frc consts -- 4.3208 6.3523 6.5118 IR Inten -- 0.0000 0.0000 331.8224 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 -- 3469.918026033.129106161.52912 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): 0.52011 0.29914 0.29290 Zero-point vibrational energy 25377.1 (Joules/Mol) 6.06528 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.37 91.05 123.86 124.96 154.78 (Kelvin) 159.80 180.79 194.06 199.08 234.02 283.26 346.74 355.01 491.05 672.19 710.58 874.95 886.77 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= -0.033535 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= -2352.439843 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.951 119.977 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 46.043 Vibration 1 0.593 1.986 7.225 Vibration 2 0.597 1.972 4.352 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 2.162 Vibration 12 0.658 1.778 1.796 Vibration 13 0.661 1.768 1.754 Vibration 14 0.721 1.593 1.206 Vibration 15 0.824 1.323 0.745 Vibration 16 0.850 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 0.266072D+16 15.424999 35.517373 Total V=0 0.742800D+20 19.870872 45.754373 Vib (Bot) 0.100988D+02 1.004270 2.312416 Vib (Bot) 1 0.139512D+02 1.144613 2.635568 Vib (Bot) 2 0.326175D+01 0.513450 1.182263 Vib (Bot) 3 0.238996D+01 0.378390 0.871275 Vib (Bot) 4 0.236856D+01 0.374485 0.862284 Vib (Bot) 5 0.190476D+01 0.279840 0.644356 Vib (Bot) 6 0.184359D+01 0.265664 0.611714 Vib (Bot) 7 0.162419D+01 0.210637 0.485009 Vib (Bot) 8 0.150959D+01 0.178860 0.411839 Vib (Bot) 9 0.147018D+01 0.167370 0.385384 Vib (Bot) 10 0.124192D+01 0.094092 0.216655 Vib (Bot) 11 0.101398D+01 0.006030 0.013884 Vib (Bot) 12 0.813266D+00 -0.089768 -0.206698 Vib (Bot) 13 0.792206D+00 -0.101162 -0.232934 Vib (Bot) 14 0.543605D+00 -0.264717 -0.609532 Vib (Bot) 15 0.361887D+00 -0.441427 -1.016422 Vib (Bot) 16 0.334585D+00 -0.475494 -1.094866 Vib (Bot) 17 0.243489D+00 -0.613520 -1.412683 Vib (Bot) 18 0.238191D+00 -0.623075 -1.434683 Vib (V=0) 0.281931D+06 5.450142 12.549417 Vib (V=0) 1 0.144602D+02 1.160174 2.671399 Vib (V=0) 2 0.379985D+01 0.579766 1.334961 Vib (V=0) 3 0.294170D+01 0.468598 1.078987 Vib (V=0) 4 0.292076D+01 0.465496 1.071845 Vib (V=0) 5 0.246929D+01 0.392573 0.903932 Vib (V=0) 6 0.241019D+01 0.382051 0.879705 Vib (V=0) 7 0.219941D+01 0.342306 0.788189 Vib (V=0) 8 0.209024D+01 0.320196 0.737279 Vib (V=0) 9 0.205288D+01 0.312363 0.719242 Vib (V=0) 10 0.183879D+01 0.264532 0.609107 Vib (V=0) 11 0.163056D+01 0.212336 0.488921 Vib (V=0) 12 0.145467D+01 0.162765 0.374781 Vib (V=0) 13 0.143680D+01 0.157396 0.362417 Vib (V=0) 14 0.123858D+01 0.092925 0.213969 Vib (V=0) 15 0.111722D+01 0.048139 0.110845 Vib (V=0) 16 0.110162D+01 0.042032 0.096782 Vib (V=0) 17 0.105614D+01 0.023720 0.054617 Vib (V=0) 18 0.105384D+01 0.022773 0.052437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.101639D+07 6.007062 13.831770 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000003204 0.000000000 0.000000000 2 13 0.000003204 0.000000000 0.000000000 3 17 0.000001296 -0.000006393 0.000000000 4 17 0.000001296 0.000006393 0.000000000 5 17 -0.000001296 -0.000006393 0.000000000 6 17 -0.000001296 0.000006393 0.000000000 7 35 0.000000000 0.000000000 -0.000004069 8 35 0.000000000 0.000000000 0.000004069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006393 RMS 0.000003054 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 0.00530 0.01025 0.01524 0.01529 Eigenvalues --- 0.02031 0.02450 0.02861 0.03289 0.04715 Eigenvalues --- 0.06383 0.09879 0.11509 0.15672 0.25827 Eigenvalues --- 0.28450 0.41374 0.42350 Angle between quadratic step and forces= 49.91 degrees. ClnCor: largest displacement from symmetrization is 1.76D-11 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.04D-28 for atom 7. 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 3.27572 0.00000 0.00000 0.00002 0.00002 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 -3.27572 0.00000 0.00000 -0.00002 -0.00002 -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 5.20075 0.00000 0.00000 0.00024 0.00024 5.20099 Y3 3.45610 -0.00001 0.00000 -0.00015 -0.00015 3.45595 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 5.20075 0.00000 0.00000 0.00024 0.00024 5.20099 Y4 -3.45610 0.00001 0.00000 0.00015 0.00015 -3.45595 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -5.20075 0.00000 0.00000 -0.00024 -0.00024 -5.20099 Y5 3.45610 -0.00001 0.00000 -0.00015 -0.00015 3.45595 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -5.20075 0.00000 0.00000 -0.00024 -0.00024 -5.20099 Y6 -3.45610 0.00001 0.00000 0.00015 0.00015 -3.45595 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 3.37622 0.00000 0.00000 -0.00006 -0.00006 3.37616 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 -3.37622 0.00000 0.00000 0.00006 0.00006 -3.37616 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000241 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-2.782078D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RB3LYP|Gen|Al2Br2Cl4|HC1312|20-Oct -2014|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||AL2BR 2CL4 MIXED OPT2 FREQ1||0,1|Al,1.733438,0.,0.|Al,-1.733438,0.,0.|Cl,2.7 5212,1.828889,0.|Cl,2.75212,-1.828889,0.|Cl,-2.75212,1.828889,0.|Cl,-2 .75212,-1.828889,0.|Br,0.,0.,1.786619|Br,0.,0.,-1.786619||Version=EM64 W-G09RevD.01|State=1-AG|HF=-2352.406308|RMSD=4.499e-009|RMSF=3.054e-00 6|ZeroPoint=0.0096656|Thermal=0.0225259|Dipole=0.,0.,0.|DipoleDeriv=2. 2634998,0.,0.,0.,1.8895052,0.,0.,0.,1.3912561,2.2634998,0.,0.,0.,1.889 5052,0.,0.,0.,1.3912561,-0.6312896,-0.2487775,0.,-0.3669185,-0.8057667 ,0.,0.,0.,-0.3270866,-0.6312896,0.2487775,0.,0.3669185,-0.8057667,0.,0 .,0.,-0.3270866,-0.6312896,0.2487775,0.,0.3669185,-0.8057667,0.,0.,0., -0.3270866,-0.6312896,-0.2487775,0.,-0.3669185,-0.8057667,0.,0.,0.,-0. 3270866,-1.0009205,0.,0.,0.,-0.2779719,0.,0.,0.,-0.737083,-1.0009205,0 .,0.,0.,-0.2779719,0.,0.,0.,-0.737083|Polar=125.360491,0.,105.3830841, 0.,0.,90.4390155|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]|NImag=0|| 0.14499604,0.,0.26258475,0.,0.,0.06598597,-0.01548741,0.,0.,0.14499604 ,0.,0.00521450,0.,0.,0.26258475,0.,0.,0.03220221,0.,0.,0.06598597,-0.0 4451243,-0.06407100,0.,0.00274409,0.00000094,0.,0.04931425,-0.06137448 ,-0.12489149,0.,0.00222081,-0.00136302,0.,0.06940213,0.13379189,0.,0., -0.00896412,0.,0.,-0.00464027,0.,0.,0.00793918,-0.04451243,0.06407100, 0.,0.00274409,-0.00000094,0.,0.00240166,-0.00213180,0.,0.04931425,0.06 137448,-0.12489149,0.,-0.00222081,-0.00136302,0.,0.00213180,-0.0077051 6,0.,-0.06940213,0.13379189,0.,0.,-0.00896412,0.,0.,-0.00464027,0.,0., 0.00277134,0.,0.,0.00793918,0.00274409,-0.00000094,0.,-0.04451243,0.06 407100,0.,-0.00068362,-0.00056103,0.,-0.00064731,0.00056390,0.,0.04931 425,-0.00222081,-0.00136302,0.,0.06137448,-0.12489149,0.,0.00056103,0. 00098932,0.,0.00056390,-0.00014632,0.,-0.06940213,0.13379189,0.,0.,-0. 00464027,0.,0.,-0.00896412,0.,0.,0.00062699,0.,0.,0.00075924,0.,0.,0.0 0793918,0.00274409,0.00000094,0.,-0.04451243,-0.06407100,0.,-0.0006473 1,-0.00056390,0.,-0.00068362,0.00056103,0.,0.00240166,0.00213180,0.,0. 04931425,0.00222081,-0.00136302,0.,-0.06137448,-0.12489149,0.,-0.00056 390,-0.00014632,0.,-0.00056103,0.00098932,0.,-0.00213180,-0.00770516,0 .,0.06940213,0.13379189,0.,0.,-0.00464027,0.,0.,-0.00896412,0.,0.,0.00 075924,0.,0.,0.00062699,0.,0.,0.00277134,0.,0.,0.00793918,-0.02298598, 0.,0.00967058,-0.02298598,0.,-0.00967058,-0.00430832,-0.00349586,0.005 11085,-0.00430832,0.00349586,0.00511085,-0.00430832,0.00349586,-0.0051 1085,-0.00430832,-0.00349586,-0.00511085,0.05670636,0.,-0.00764512,0., 0.,-0.00764512,0.,-0.00373050,-0.00033761,0.00261194,0.00373050,-0.000 33761,-0.00261194,0.00373050,-0.00033761,0.00261194,-0.00373050,-0.000 33761,-0.00261194,0.,0.01366786,0.01897172,0.,-0.03548971,-0.01897172, 0.,-0.03548971,0.00224955,0.00068348,0.00075382,0.00224955,-0.00068348 ,0.00075382,-0.00224955,0.00068348,0.00075382,-0.00224955,-0.00068348, 0.00075382,0.,0.,0.08439234,-0.02298598,0.,-0.00967058,-0.02298598,0., 0.00967058,-0.00430832,-0.00349586,-0.00511085,-0.00430832,0.00349586, -0.00511085,-0.00430832,0.00349586,0.00511085,-0.00430832,-0.00349586, 0.00511085,0.00649887,0.,0.,0.05670636,0.,-0.00764512,0.,0.,-0.0076451 2,0.,-0.00373050,-0.00033761,-0.00261194,0.00373050,-0.00033761,0.0026 1194,0.00373050,-0.00033761,-0.00261194,-0.00373050,-0.00033761,0.0026 1194,0.,0.00297282,0.,0.,0.01366786,-0.01897172,0.,-0.03548971,0.01897 172,0.,-0.03548971,-0.00224955,-0.00068348,0.00075382,-0.00224955,0.00 068348,0.00075382,0.00224955,-0.00068348,0.00075382,0.00224955,0.00068 348,0.00075382,0.,0.,-0.01642821,0.,0.,0.08439234||0.00000320,0.,0.,-0 .00000320,0.,0.,-0.00000130,0.00000639,0.,-0.00000130,-0.00000639,0.,0 .00000130,0.00000639,0.,0.00000130,-0.00000639,0.,0.,0.,0.00000407,0., 0.,-0.00000407|||@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 13:46:07 2014.