Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10047318/Gau-1655.inp" -scrdir="/home/scan-user-1/run/10047318/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1656. 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: ES64L-G09RevD.01 24-Apr-2013 14-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1682290.cx1/rwf ------------------------------------------------------ # 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; ------------------ Al2Cl4Br2 Freq Ana ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.73369 0. 0. Cl -2.75261 1.82876 0. Cl -2.75261 -1.82876 0. Cl 2.75261 1.82876 0. Cl 2.75261 -1.82876 0. Br 0. 0. 1.78634 Br 0. 0. -1.78634 Al -1.73369 0. 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 1.733689 0.000000 0.000000 2 17 0 -2.752609 1.828761 0.000000 3 17 0 -2.752609 -1.828761 0.000000 4 17 0 2.752609 1.828761 0.000000 5 17 0 2.752609 -1.828761 0.000000 6 35 0 0.000000 0.000000 1.786336 7 35 0 0.000000 0.000000 -1.786336 8 13 0 -1.733689 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.844712 0.000000 3 Cl 4.844712 3.657522 0.000000 4 Cl 2.093458 5.505218 6.609455 0.000000 5 Cl 2.093458 6.609455 5.505218 3.657522 0.000000 6 Br 2.489312 3.756623 3.756623 3.756623 3.756623 7 Br 2.489312 3.756623 3.756623 3.756623 3.756623 8 Al 3.467378 2.093458 2.093458 4.844712 4.844712 6 7 8 6 Br 0.000000 7 Br 3.572672 0.000000 8 Al 2.489312 2.489312 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 1.733689 0.000000 0.000000 2 17 0 -2.752609 1.828761 0.000000 3 17 0 -2.752609 -1.828761 0.000000 4 17 0 2.752609 1.828761 0.000000 5 17 0 2.752609 -1.828761 0.000000 6 35 0 0.000000 0.000000 1.786336 7 35 0 0.000000 0.000000 -1.786336 8 13 0 -1.733689 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5202311 0.2990751 0.2928600 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 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 13 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** There are 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 750.0063577948 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 7.80D-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) = -2352.40630796 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= 9.52D+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= 7.09D-07 1.85D-04. 12 vectors produced by pass 6 Test12= 3.15D-14 8.33D-09 XBig12= 2.05D-09 7.63D-06. 5 vectors produced by pass 7 Test12= 3.15D-14 8.33D-09 XBig12= 6.84D-12 5.84D-07. 3 vectors produced by pass 8 Test12= 3.15D-14 8.33D-09 XBig12= 1.99D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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 -56.15906 Alpha occ. eigenvalues -- -56.15906 -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 -4.24815 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83135 -0.83026 Alpha occ. eigenvalues -- -0.82359 -0.49396 -0.48450 -0.43059 -0.42576 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40317 -0.38049 -0.37061 Alpha occ. eigenvalues -- -0.36917 -0.35835 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34691 -0.34239 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06867 -0.06246 -0.03020 0.01473 0.01670 Alpha virt. eigenvalues -- 0.02757 0.02922 0.04712 0.08944 0.11973 Alpha virt. eigenvalues -- 0.13534 0.14950 0.16251 0.17931 0.18188 Alpha virt. eigenvalues -- 0.21433 0.32020 0.32839 0.32973 0.33801 Alpha virt. eigenvalues -- 0.34031 0.34116 0.34780 0.41243 0.43201 Alpha virt. eigenvalues -- 0.43427 0.43575 0.45084 0.45511 0.46126 Alpha virt. eigenvalues -- 0.48468 0.50125 0.50685 0.53933 0.55139 Alpha virt. eigenvalues -- 0.55990 0.57299 0.59705 0.60594 0.61071 Alpha virt. eigenvalues -- 0.61897 0.62568 0.62891 0.64005 0.67436 Alpha virt. eigenvalues -- 0.68128 0.68424 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85219 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86535 0.89334 0.90275 0.91714 0.92674 Alpha virt. eigenvalues -- 0.94963 0.95380 0.98987 1.01985 1.20466 Alpha virt. eigenvalues -- 1.21259 1.27168 1.27696 19.05599 19.81326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303415 -0.004219 -0.004219 0.412325 0.412325 0.213346 2 Cl -0.004219 16.828087 -0.017308 0.000047 -0.000001 -0.017813 3 Cl -0.004219 -0.017308 16.828087 -0.000001 0.000047 -0.017813 4 Cl 0.412325 0.000047 -0.000001 16.828087 -0.017308 -0.017813 5 Cl 0.412325 -0.000001 0.000047 -0.017308 16.828087 -0.017813 6 Br 0.213346 -0.017813 -0.017813 -0.017813 -0.017813 6.815901 7 Br 0.213346 -0.017813 -0.017813 -0.017813 -0.017813 -0.047376 8 Al -0.036898 0.412325 0.412325 -0.004219 -0.004219 0.213346 7 8 1 Al 0.213346 -0.036898 2 Cl -0.017813 0.412325 3 Cl -0.017813 0.412325 4 Cl -0.017813 -0.004219 5 Cl -0.017813 -0.004219 6 Br -0.047376 0.213346 7 Br 6.815901 0.213346 8 Al 0.213346 11.303415 Mulliken charges: 1 1 Al 0.490579 2 Cl -0.183306 3 Cl -0.183306 4 Cl -0.183306 5 Cl -0.183306 6 Br -0.123966 7 Br -0.123966 8 Al 0.490579 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490579 2 Cl -0.183306 3 Cl -0.183306 4 Cl -0.183306 5 Cl -0.183306 6 Br -0.123966 7 Br -0.123966 8 Al 0.490579 APT charges: 1 1 Al 1.848145 2 Cl -0.588058 3 Cl -0.588058 4 Cl -0.588058 5 Cl -0.588058 6 Br -0.672029 7 Br -0.672029 8 Al 1.848145 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.848145 2 Cl -0.588058 3 Cl -0.588058 4 Cl -0.588058 5 Cl -0.588058 6 Br -0.672029 7 Br -0.672029 8 Al 1.848145 Electronic spatial extent (au): = 3338.9975 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= -115.7069 YY= -114.1679 ZZ= -104.1871 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3529 YY= -2.8140 ZZ= 7.1669 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= -2991.9978 YYYY= -1154.9349 ZZZZ= -708.4199 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.2993 XXZZ= -580.4015 YYZZ= -317.4335 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500063577948D+02 E-N=-7.084687664759D+03 KE= 2.329846243737D+03 Symmetry AG KE= 6.165030801813D+02 Symmetry B1G KE= 4.348497175904D+02 Symmetry B2G KE= 6.651082612651D+01 Symmetry B3G KE= 4.698318339833D+01 Symmetry AU KE= 4.561556186814D+01 Symmetry B1U KE= 6.739555850028D+01 Symmetry B2U KE= 4.361652065040D+02 Symmetry B3U KE= 6.158231095681D+02 Exact polarizability: 125.381 0.000 105.377 0.000 0.000 90.424 Approx polarizability: 155.116 0.000 148.811 0.000 0.000 133.284 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 --- -5.1253 -5.0805 -3.1847 -0.0051 -0.0047 -0.0045 Low frequencies --- 14.8608 63.2610 86.0512 Diagonal vibrational polarizability: 102.8324702 75.3150344 47.7432478 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 -- 14.8608 63.2610 86.0507 Red. masses -- 41.0133 34.9689 47.7828 Frc consts -- 0.0053 0.0825 0.2085 IR Inten -- 0.3439 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 17 0.37 0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 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 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 7 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 8 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 AG B1U B1G Frequencies -- 86.8716 107.5657 111.0709 Red. masses -- 36.1685 44.4394 32.7370 Frc consts -- 0.1608 0.3029 0.2380 IR Inten -- 0.0000 4.5736 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 17 0.45 0.13 0.00 0.00 0.00 0.43 -0.39 0.17 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 35 0.00 0.00 0.15 0.00 0.00 -0.33 0.00 0.00 0.00 7 35 0.00 0.00 -0.15 0.00 0.00 -0.33 0.00 0.00 0.00 8 13 0.20 0.00 0.00 0.00 0.00 -0.14 0.00 0.37 0.00 7 8 9 B3U B2G B2U Frequencies -- 125.6677 134.8751 138.3507 Red. masses -- 40.8812 47.1406 39.3287 Frc consts -- 0.3804 0.5053 0.4435 IR Inten -- 8.1404 0.0000 7.0434 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 17 0.35 0.28 0.00 0.00 0.00 -0.36 -0.36 0.17 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 35 -0.27 0.00 0.00 0.39 0.00 0.00 0.00 -0.27 0.00 7 35 -0.27 0.00 0.00 -0.39 0.00 0.00 0.00 -0.27 0.00 8 13 -0.14 0.00 0.00 0.00 0.00 0.30 0.00 0.34 0.00 10 11 12 AG B2G B3U Frequencies -- 162.6786 196.9035 241.0091 Red. masses -- 53.6465 30.8900 36.9972 Frc consts -- 0.8365 0.7056 1.2662 IR Inten -- 0.0000 0.0000 99.7766 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 17 -0.15 -0.27 0.00 0.00 0.00 0.02 -0.10 0.31 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 35 0.00 0.00 0.48 0.19 0.00 0.00 0.25 0.00 0.00 7 35 0.00 0.00 -0.48 -0.19 0.00 0.00 0.25 0.00 0.00 8 13 0.29 0.00 0.00 0.00 0.00 -0.68 -0.47 0.00 0.00 13 14 15 AG B1U B3U Frequencies -- 246.7476 341.3030 467.2412 Red. masses -- 36.5262 30.2300 30.5913 Frc consts -- 1.3103 2.0748 3.9349 IR Inten -- 0.0000 160.6157 346.6726 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 17 -0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 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 35 0.00 0.00 0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 7 35 0.00 0.00 -0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 8 13 -0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 16 17 18 AG B1G B2U Frequencies -- 493.9181 608.0936 616.3025 Red. masses -- 30.0653 29.1544 29.0950 Frc consts -- 4.3214 6.3518 6.5111 IR Inten -- 0.0000 0.0000 331.7952 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 17 0.16 -0.26 0.00 -0.12 0.23 0.00 0.12 -0.23 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 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 7 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 8 13 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 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 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 13 and mass 26.98154 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3469.114236034.407526162.47147 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) 0.02497 0.01435 0.01406 Rotational constants (GHZ): 0.52023 0.29908 0.29286 Zero-point vibrational energy 25377.4 (Joules/Mol) 6.06535 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.38 91.02 123.81 124.99 154.76 (Kelvin) 159.81 180.81 194.05 199.06 234.06 283.30 346.76 355.01 491.06 672.26 710.64 874.91 886.72 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 30.468 Vibrational 12.358 30.989 46.042 Vibration 1 0.593 1.986 7.224 Vibration 2 0.597 1.972 4.353 Vibration 3 0.601 1.959 3.748 Vibration 4 0.601 1.958 3.729 Vibration 5 0.606 1.943 3.312 Vibration 6 0.607 1.940 3.250 Vibration 7 0.611 1.927 3.011 Vibration 8 0.613 1.919 2.875 Vibration 9 0.614 1.915 2.827 Vibration 10 0.623 1.888 2.518 Vibration 11 0.636 1.844 2.162 Vibration 12 0.658 1.778 1.795 Vibration 13 0.661 1.768 1.754 Vibration 14 0.721 1.593 1.206 Vibration 15 0.825 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 0.265968D+16 15.424829 35.516981 Total V=0 0.742597D+20 19.870753 45.754100 Vib (Bot) 0.100942D+02 1.004071 2.311958 Vib (Bot) 1 0.139414D+02 1.144308 2.634865 Vib (Bot) 2 0.326303D+01 0.513621 1.182656 Vib (Bot) 3 0.239095D+01 0.378571 0.871693 Vib (Bot) 4 0.236804D+01 0.374388 0.862061 Vib (Bot) 5 0.190504D+01 0.279903 0.644501 Vib (Bot) 6 0.184355D+01 0.265655 0.611694 Vib (Bot) 7 0.162399D+01 0.210584 0.484887 Vib (Bot) 8 0.150963D+01 0.178871 0.411866 Vib (Bot) 9 0.147036D+01 0.167425 0.385509 Vib (Bot) 10 0.124170D+01 0.094016 0.216480 Vib (Bot) 11 0.101385D+01 0.005972 0.013750 Vib (Bot) 12 0.813208D+00 -0.089798 -0.206768 Vib (Bot) 13 0.792190D+00 -0.101171 -0.232955 Vib (Bot) 14 0.543599D+00 -0.264721 -0.609544 Vib (Bot) 15 0.361838D+00 -0.441486 -1.016558 Vib (Bot) 16 0.334546D+00 -0.475545 -1.094982 Vib (Bot) 17 0.243508D+00 -0.613487 -1.412607 Vib (Bot) 18 0.238213D+00 -0.623035 -1.434592 Vib (V=0) 0.281835D+06 5.449995 12.549077 Vib (V=0) 1 0.144504D+02 1.159880 2.670722 Vib (V=0) 2 0.380112D+01 0.579911 1.335295 Vib (V=0) 3 0.294268D+01 0.468742 1.079319 Vib (V=0) 4 0.292025D+01 0.465420 1.071668 Vib (V=0) 5 0.246956D+01 0.392619 0.904040 Vib (V=0) 6 0.241015D+01 0.382044 0.879690 Vib (V=0) 7 0.219922D+01 0.342269 0.788103 Vib (V=0) 8 0.209028D+01 0.320205 0.737298 Vib (V=0) 9 0.205305D+01 0.312400 0.719327 Vib (V=0) 10 0.183859D+01 0.264484 0.608997 Vib (V=0) 11 0.163043D+01 0.212303 0.488847 Vib (V=0) 12 0.145462D+01 0.162751 0.374748 Vib (V=0) 13 0.143678D+01 0.157391 0.362407 Vib (V=0) 14 0.123858D+01 0.092924 0.213965 Vib (V=0) 15 0.111719D+01 0.048128 0.110819 Vib (V=0) 16 0.110160D+01 0.042023 0.096762 Vib (V=0) 17 0.105614D+01 0.023723 0.054624 Vib (V=0) 18 0.105385D+01 0.022777 0.052446 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.101646D+07 6.007091 13.831837 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000002454 0.000000000 0.000000000 2 17 0.000006362 -0.000004202 0.000000000 3 17 0.000006362 0.000004202 0.000000000 4 17 -0.000006362 -0.000004202 0.000000000 5 17 -0.000006362 0.000004202 0.000000000 6 35 0.000000000 0.000000000 0.000024208 7 35 0.000000000 0.000000000 -0.000024208 8 13 0.000002454 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024208 RMS 0.000007683 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 0.01026 0.01522 0.01529 Eigenvalues --- 0.02030 0.02451 0.02861 0.03288 0.04715 Eigenvalues --- 0.06384 0.09880 0.11512 0.15672 0.25832 Eigenvalues --- 0.28454 0.41370 0.42346 Angle between quadratic step and forces= 49.13 degrees. ClnCor: largest displacement from symmetrization is 1.17D-10 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.43D-27 for atom 6. 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 3.27620 0.00000 0.00000 -0.00046 -0.00046 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 -5.20168 0.00001 0.00000 0.00068 0.00068 -5.20099 Y2 3.45586 0.00000 0.00000 0.00009 0.00009 3.45595 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -5.20168 0.00001 0.00000 0.00068 0.00068 -5.20099 Y3 -3.45586 0.00000 0.00000 -0.00009 -0.00009 -3.45595 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 5.20168 -0.00001 0.00000 -0.00068 -0.00068 5.20099 Y4 3.45586 0.00000 0.00000 0.00009 0.00009 3.45595 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 5.20168 -0.00001 0.00000 -0.00068 -0.00068 5.20099 Y5 -3.45586 0.00000 0.00000 -0.00009 -0.00009 -3.45595 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.37569 0.00002 0.00000 0.00047 0.00047 3.37616 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 -3.37569 -0.00002 0.00000 -0.00047 -0.00047 -3.37616 X8 -3.27620 0.00000 0.00000 0.00046 0.00046 -3.27574 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000683 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-2.046409D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-132-1-1\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\14-May-2018 \0\\# freq b3lyp/gen geom=connectivity gfinput pseudo=read\\Al2Cl4Br2 Freq Ana\\0,1\Al,1.733689,0.,0.\Cl,-2.752609,1.828761,0.\Cl,-2.752609, -1.828761,0.\Cl,2.752609,1.828761,0.\Cl,2.752609,-1.828761,0.\Br,0.,0. ,1.786336\Br,0.,0.,-1.786336\Al,-1.733689,0.,0.\\Version=ES64L-G09RevD .01\State=1-AG\HF=-2352.406308\RMSD=4.499e-09\RMSF=7.683e-06\ZeroPoint =0.0096657\Thermal=0.0225259\Dipole=0.,0.,0.\DipoleDeriv=2.2638953,0., 0.,0.,1.8894305,0.,0.,0.,1.3911087,-0.6313631,0.2488306,0.,0.3668989,- 0.8057272,0.,0.,0.,-0.3270842,-0.6313631,-0.2488306,0.,-0.3668989,-0.8 057272,0.,0.,0.,-0.3270842,-0.6313631,-0.2488306,0.,-0.3668989,-0.8057 272,0.,0.,0.,-0.3270842,-0.6313631,0.2488306,0.,0.3668989,-0.8057272,0 .,0.,0.,-0.3270842,-1.0011691,0.,0.,0.,-0.2779761,0.,0.,0.,-0.7369404, -1.0011691,0.,0.,0.,-0.2779761,0.,0.,0.,-0.7369404,2.2638953,0.,0.,0., 1.8894305,0.,0.,0.,1.3911087\Polar=125.3805876,0.,105.376788,0.,0.,90. 4244079\PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]\NImag=0\\0.1450363 9,0.,0.26254985,0.,0.,0.06599110,0.00274441,-0.00000038,0.,0.04932897, -0.00222046,-0.00136239,0.,-0.06940830,0.13377689,0.,0.,-0.00463942,0. ,0.,0.00793635,0.00274441,0.00000038,0.,0.00240191,0.00213198,0.,0.049 32897,0.00222046,-0.00136239,0.,-0.00213198,-0.00771042,0.,0.06940830, 0.13377689,0.,0.,-0.00463942,0.,0.,0.00277260,0.,0.,0.00793635,-0.0445 2781,-0.06407984,0.,-0.00068365,0.00056104,0.,-0.00064759,-0.00056384, 0.,0.04932897,-0.06138307,-0.12487357,0.,-0.00056104,0.00098880,0.,-0. 00056384,-0.00014628,0.,0.06940830,0.13377689,0.,0.,-0.00896579,0.,0., 0.00062679,0.,0.,0.00075899,0.,0.,0.00793635,-0.04452781,0.06407984,0. ,-0.00064759,0.00056384,0.,-0.00068365,-0.00056104,0.,0.00240191,-0.00 213198,0.,0.04932897,0.06138307,-0.12487357,0.,0.00056384,-0.00014628, 0.,0.00056104,0.00098880,0.,0.00213198,-0.00771042,0.,-0.06940830,0.13 377689,0.,0.,-0.00896579,0.,0.,0.00075899,0.,0.,0.00062679,0.,0.,0.002 77260,0.,0.,0.00793635,-0.02299371,0.,0.00967349,-0.00430812,0.0034944 2,-0.00510937,-0.00430812,-0.00349442,-0.00510937,-0.00430812,-0.00349 442,0.00510936,-0.00430812,0.00349442,0.00510936,0.05671592,0.,-0.0076 4377,0.,0.00372901,-0.00033651,0.00261034,-0.00372901,-0.00033651,-0.0 0261034,-0.00372901,-0.00033651,0.00261034,0.00372901,-0.00033651,-0.0 0261034,0.,0.01365732,0.01897753,0.,-0.03548997,-0.00224725,0.00068205 ,0.00075524,-0.00224725,-0.00068205,0.00075524,0.00224725,0.00068205,0 .00075524,0.00224725,-0.00068205,0.00075524,0.,0.,0.08441331,-0.022993 71,0.,-0.00967349,-0.00430812,0.00349442,0.00510936,-0.00430812,-0.003 49442,0.00510936,-0.00430812,-0.00349442,-0.00510937,-0.00430812,0.003 49442,-0.00510937,0.00650398,0.,0.,0.05671592,0.,-0.00764377,0.,0.0037 2901,-0.00033651,-0.00261034,-0.00372901,-0.00033651,0.00261034,-0.003 72901,-0.00033651,-0.00261034,0.00372901,-0.00033651,0.00261034,0.,0.0 0297627,0.,0.,0.01365732,-0.01897753,0.,-0.03548997,0.00224725,-0.0006 8205,0.00075524,0.00224725,0.00068205,0.00075524,-0.00224725,-0.000682 05,0.00075524,-0.00224725,0.00068205,0.00075524,0.,0.,-0.01645433,0.,0 .,0.08441331,-0.01548218,0.,0.,-0.04452781,0.06138307,0.,-0.04452781,- 0.06138307,0.,0.00274441,0.00222046,0.,0.00274441,-0.00222046,0.,-0.02 299371,0.,-0.01897753,-0.02299371,0.,0.01897753,0.14503639,0.,0.005209 63,0.,0.06407984,-0.12487357,0.,-0.06407984,-0.12487357,0.,0.00000038, -0.00136239,0.,-0.00000038,-0.00136239,0.,0.,-0.00764377,0.,0.,-0.0076 4377,0.,0.,0.26254985,0.,0.,0.03219927,0.,0.,-0.00896579,0.,0.,-0.0089 6579,0.,0.,-0.00463942,0.,0.,-0.00463942,-0.00967349,0.,-0.03548997,0. 00967349,0.,-0.03548997,0.,0.,0.06599110\\0.00000245,0.,0.,-0.00000636 ,0.00000420,0.,-0.00000636,-0.00000420,0.,0.00000636,0.00000420,0.,0.0 0000636,-0.00000420,0.,0.,0.,-0.00002421,0.,0.,0.00002421,-0.00000245, 0.,0.\\\@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 47.6 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon May 14 13:26:22 2018.