Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102512/Gau-31886.inp" -scrdir="/home/scan-user-1/run/102512/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31887. 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 18-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8301594.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pse udo=read ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------------- Al2Cl4Br2 Isomer 4 Frequency ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.98618 -0.2382 -0.24254 Al -1.27455 0.52157 -0.19217 Cl -1.83801 2.53359 -0.33561 Br -2.82392 -1.14366 -0.11869 Cl 0.31311 0.05453 -1.79481 Br 0.40952 0.23926 1.61461 Cl 2.56391 -2.24943 -0.20021 Cl 3.38762 1.3066 -0.41676 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 1.986178 -0.238196 -0.242542 2 13 0 -1.274552 0.521569 -0.192174 3 17 0 -1.838009 2.533592 -0.335614 4 35 0 -2.823916 -1.143657 -0.118688 5 17 0 0.313112 0.054526 -1.794812 6 35 0 0.409517 0.239264 1.614607 7 17 0 2.563911 -2.249434 -0.200214 8 17 0 3.387624 1.306604 -0.416763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348453 0.000000 3 Cl 4.723968 2.094348 0.000000 4 Br 4.896142 2.275721 3.813296 0.000000 5 Cl 2.300952 2.303748 3.591984 3.753129 0.000000 6 Br 2.482505 2.486009 3.757483 3.920698 3.415781 7 Cl 2.092999 4.734165 6.501736 5.500734 3.594033 8 Cl 2.093039 4.733139 5.368363 6.684000 3.594349 6 7 8 6 Br 0.000000 7 Cl 3.758804 0.000000 8 Cl 3.759628 3.656611 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.986178 -0.238196 -0.242542 2 13 0 -1.274552 0.521569 -0.192174 3 17 0 -1.838009 2.533592 -0.335614 4 35 0 -2.823916 -1.143657 -0.118688 5 17 0 0.313112 0.054526 -1.794812 6 35 0 0.409517 0.239264 1.614607 7 17 0 2.563911 -2.249434 -0.200214 8 17 0 3.387624 1.306604 -0.416763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5551540 0.2690387 0.2380931 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 No pseudopotential on this center. 6 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 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 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8019593253 Hartrees. Warning! Br atom 4 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= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41110733 A.U. after 12 cycles NFock= 12 Conv=0.21D-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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 canonical form, NReq=31162680. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.44D+01 2.95D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.01D+01 6.93D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.44D-01 6.66D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.22D-03 1.16D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 5.33D-06 4.37D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.03D-08 1.60D-05. 5 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.33D-11 5.33D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.70D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 151 with 27 vectors. Isotropic polarizability for W= 0.000000 106.06 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59194-101.53748-101.53708-101.53701 -56.16140 Alpha occ. eigenvalues -- -56.16109 -9.52761 -9.47124 -9.47084 -9.47078 Alpha occ. eigenvalues -- -7.28573 -7.28465 -7.28128 -7.23088 -7.23048 Alpha occ. eigenvalues -- -7.23042 -7.22619 -7.22598 -7.22580 -7.22573 Alpha occ. eigenvalues -- -7.22559 -7.22553 -4.25042 -4.24905 -2.80435 Alpha occ. eigenvalues -- -2.80359 -2.80323 -2.80234 -2.80176 -2.80029 Alpha occ. eigenvalues -- -0.90101 -0.84316 -0.83837 -0.83122 -0.82858 Alpha occ. eigenvalues -- -0.77972 -0.50589 -0.49655 -0.44596 -0.43210 Alpha occ. eigenvalues -- -0.42670 -0.40576 -0.39824 -0.39198 -0.38527 Alpha occ. eigenvalues -- -0.36605 -0.35884 -0.35621 -0.35050 -0.34867 Alpha occ. eigenvalues -- -0.34404 -0.33881 -0.32221 -0.31884 Alpha virt. eigenvalues -- -0.06713 -0.05433 -0.03101 0.01313 0.01842 Alpha virt. eigenvalues -- 0.02904 0.02972 0.04920 0.08644 0.11697 Alpha virt. eigenvalues -- 0.13432 0.14709 0.15640 0.17578 0.18224 Alpha virt. eigenvalues -- 0.20598 0.29668 0.32481 0.33241 0.33570 Alpha virt. eigenvalues -- 0.33707 0.34490 0.36735 0.39389 0.39706 Alpha virt. eigenvalues -- 0.43018 0.43556 0.44024 0.46704 0.47134 Alpha virt. eigenvalues -- 0.49452 0.50943 0.51698 0.53549 0.53894 Alpha virt. eigenvalues -- 0.56052 0.57059 0.58874 0.59655 0.60944 Alpha virt. eigenvalues -- 0.61458 0.62791 0.64016 0.64564 0.65288 Alpha virt. eigenvalues -- 0.66670 0.68796 0.74484 0.81035 0.82826 Alpha virt. eigenvalues -- 0.83895 0.85055 0.85180 0.85418 0.85529 Alpha virt. eigenvalues -- 0.85966 0.87227 0.91800 0.92483 0.93952 Alpha virt. eigenvalues -- 0.96240 0.97548 1.00929 1.05249 1.09471 Alpha virt. eigenvalues -- 1.23097 1.24787 1.27591 19.27170 19.58394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287445 -0.041107 -0.004827 -0.002391 0.196680 0.220188 2 Al -0.041107 11.308374 0.413448 0.443720 0.191258 0.216912 3 Cl -0.004827 0.413448 16.829564 -0.017220 -0.018483 -0.017843 4 Br -0.002391 0.443720 -0.017220 6.761894 -0.018322 -0.017945 5 Cl 0.196680 0.191258 -0.018483 -0.018322 16.897057 -0.048839 6 Br 0.220188 0.216912 -0.017843 -0.017945 -0.048839 6.802642 7 Cl 0.417706 -0.004020 -0.000002 0.000020 -0.018448 -0.017894 8 Cl 0.418355 -0.004087 0.000043 -0.000002 -0.018347 -0.017782 7 8 1 Al 0.417706 0.418355 2 Al -0.004020 -0.004087 3 Cl -0.000002 0.000043 4 Br 0.000020 -0.000002 5 Cl -0.018448 -0.018347 6 Br -0.017894 -0.017782 7 Cl 16.822985 -0.017294 8 Cl -0.017294 16.823081 Mulliken charges: 1 1 Al 0.507950 2 Al 0.475501 3 Cl -0.184680 4 Br -0.149755 5 Cl -0.162556 6 Br -0.119439 7 Cl -0.183053 8 Cl -0.183968 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507950 2 Al 0.475501 3 Cl -0.184680 4 Br -0.149755 5 Cl -0.162556 6 Br -0.119439 7 Cl -0.183053 8 Cl -0.183968 APT charges: 1 1 Al 1.845760 2 Al 1.824474 3 Cl -0.589949 4 Br -0.524835 5 Cl -0.721299 6 Br -0.673031 7 Cl -0.578874 8 Cl -0.582244 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.845760 2 Al 1.824474 3 Cl -0.589949 4 Br -0.524835 5 Cl -0.721299 6 Br -0.673031 7 Cl -0.578874 8 Cl -0.582244 Electronic spatial extent (au): = 3152.7216 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1133 Y= 0.0632 Z= -0.0425 Tot= 0.1366 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2267 YY= -114.3353 ZZ= -103.5580 XY= 0.2103 XZ= 0.2994 YZ= 0.5619 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8534 YY= -2.9620 ZZ= 7.8153 XY= 0.2103 XZ= 0.2994 YZ= 0.5619 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.4564 YYY= -34.6769 ZZZ= 48.6113 XYY= -30.2529 XXY= -11.2732 XXZ= 21.1714 XZZ= -26.4091 YZZ= -10.2377 YYZ= 19.2079 XYZ= -0.1751 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3052.1334 YYYY= -1300.5946 ZZZZ= -635.5868 XXXY= 117.4837 XXXZ= 41.8002 YYYX= 138.6968 YYYZ= 17.4317 ZZZX= 32.5035 ZZZY= 18.6244 XXYY= -734.0891 XXZZ= -583.5574 YYZZ= -327.3627 XXYZ= 8.1831 YYXZ= 10.8271 ZZXY= 33.8269 N-N= 7.908019593253D+02 E-N=-7.165658973113D+03 KE= 2.329886883333D+03 Exact polarizability: 123.095 2.401 110.459 -0.781 -1.199 84.619 Approx polarizability: 152.671 8.949 156.795 -0.667 -1.662 122.541 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6750 0.0017 0.0022 0.0037 0.7835 1.6079 Low frequencies --- 16.9255 55.9184 80.0653 Diagonal vibrational polarizability: 100.4626746 71.1705923 44.7306679 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 A A A Frequencies -- 16.9252 55.9184 80.0653 Red. masses -- 42.7059 41.0435 42.8348 Frc consts -- 0.0072 0.0756 0.1618 IR Inten -- 0.3968 0.0380 0.1239 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 0.03 0.00 -0.01 -0.01 0.01 -0.25 -0.03 -0.01 2 13 0.03 -0.07 -0.01 -0.01 -0.02 0.14 0.10 0.15 -0.03 3 17 0.37 0.02 -0.10 0.01 0.01 0.52 0.46 0.25 -0.06 4 35 -0.26 0.20 0.04 -0.04 -0.02 -0.35 0.39 -0.10 0.02 5 17 -0.03 -0.38 0.02 -0.09 -0.11 0.09 -0.10 -0.02 -0.11 6 35 -0.02 -0.26 0.01 0.09 0.08 0.07 -0.13 -0.10 0.09 7 17 0.52 0.17 0.05 0.02 0.01 0.47 -0.35 -0.05 0.06 8 17 -0.30 0.35 -0.06 -0.05 -0.03 -0.56 -0.49 0.17 -0.12 4 5 6 A A A Frequencies -- 92.1012 106.7796 109.6340 Red. masses -- 45.0375 36.5842 43.3326 Frc consts -- 0.2251 0.2458 0.3069 IR Inten -- 0.5559 0.0163 5.1486 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 0.07 -0.02 0.06 0.35 -0.02 -0.02 -0.02 -0.14 2 13 -0.01 0.13 -0.13 0.02 -0.32 0.00 -0.04 -0.04 -0.27 3 17 -0.25 0.07 -0.09 0.48 -0.20 -0.06 0.19 0.08 0.57 4 35 0.07 0.08 0.18 -0.23 -0.14 0.03 0.00 -0.07 0.14 5 17 0.15 0.46 -0.10 0.09 0.18 -0.06 0.00 -0.14 -0.31 6 35 -0.16 -0.39 -0.12 0.04 -0.03 0.03 -0.10 0.11 -0.40 7 17 0.07 0.09 0.49 -0.47 0.21 0.07 0.06 0.01 0.26 8 17 0.18 -0.07 -0.33 0.27 0.17 -0.06 0.02 -0.01 0.37 7 8 9 A A A Frequencies -- 121.0841 148.8984 154.3798 Red. masses -- 41.4752 35.4147 36.7683 Frc consts -- 0.3583 0.4626 0.5163 IR Inten -- 7.5781 5.2081 6.2733 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.07 -0.10 0.15 -0.01 0.39 -0.05 -0.33 0.05 2 13 0.22 -0.07 -0.01 0.21 -0.14 -0.40 -0.03 -0.13 -0.02 3 17 -0.34 -0.24 -0.02 -0.09 -0.20 0.26 0.22 -0.07 -0.04 4 35 -0.02 0.18 -0.02 0.02 0.12 0.08 -0.16 -0.10 0.03 5 17 0.13 -0.02 -0.14 0.44 -0.13 -0.03 0.19 0.62 -0.03 6 35 0.34 -0.09 -0.07 -0.23 0.07 0.07 0.05 0.16 0.00 7 17 -0.39 -0.20 0.25 -0.11 -0.10 -0.28 0.29 -0.27 0.03 8 17 -0.35 0.35 0.21 -0.05 0.11 -0.28 -0.40 -0.06 -0.05 10 11 12 A A A Frequencies -- 185.7289 211.1158 257.1539 Red. masses -- 35.9670 33.2852 39.7243 Frc consts -- 0.7310 0.8741 1.5477 IR Inten -- 0.9069 20.8870 9.6199 Atom AN X Y Z X Y Z X Y Z 1 13 0.38 -0.06 0.25 0.24 -0.09 -0.53 -0.18 0.06 0.42 2 13 -0.31 0.21 -0.02 0.14 -0.07 0.63 0.13 -0.21 0.10 3 17 0.01 0.37 -0.03 0.05 -0.17 -0.01 0.13 -0.40 -0.03 4 35 -0.07 -0.17 0.00 0.05 0.07 -0.01 0.15 0.17 -0.03 5 17 0.10 -0.05 0.47 0.15 0.00 0.13 -0.28 0.13 0.47 6 35 0.05 -0.04 -0.22 -0.29 0.07 -0.08 0.00 -0.01 -0.33 7 17 -0.15 -0.26 -0.04 -0.01 -0.19 0.01 -0.02 0.17 -0.03 8 17 0.02 0.30 -0.08 0.06 0.17 -0.02 -0.11 -0.15 -0.01 13 14 15 A A A Frequencies -- 289.1258 384.3985 423.8679 Red. masses -- 34.0546 29.9351 30.3861 Frc consts -- 1.6773 2.6061 3.2165 IR Inten -- 48.2233 153.0543 274.5750 Atom AN X Y Z X Y Z X Y Z 1 13 -0.38 0.08 -0.07 0.05 0.02 0.59 0.15 -0.05 -0.12 2 13 -0.04 0.10 0.30 0.22 0.09 0.56 0.86 0.12 -0.15 3 17 -0.05 0.14 0.00 -0.04 0.09 -0.05 -0.09 0.19 -0.01 4 35 -0.06 -0.06 0.01 -0.06 -0.06 -0.02 -0.14 -0.14 0.01 5 17 0.64 -0.15 0.12 -0.07 -0.02 -0.48 -0.15 0.03 0.19 6 35 0.07 -0.03 -0.11 -0.02 -0.01 -0.10 -0.04 0.00 -0.01 7 17 -0.08 0.34 -0.05 0.02 -0.06 -0.04 -0.04 0.14 0.01 8 17 -0.22 -0.28 -0.01 0.05 0.04 -0.05 -0.09 -0.10 0.02 16 17 18 A A A Frequencies -- 492.9894 574.6199 614.7329 Red. masses -- 29.9245 29.4092 29.1085 Frc consts -- 4.2850 5.7213 6.4810 IR Inten -- 107.2293 121.8265 197.0867 Atom AN X Y Z X Y Z X Y Z 1 13 0.75 -0.17 0.01 0.03 -0.09 0.01 0.19 0.83 -0.05 2 13 -0.24 -0.07 0.05 -0.04 0.85 -0.05 0.00 0.09 -0.01 3 17 0.01 -0.01 0.00 0.13 -0.48 0.03 0.01 -0.05 0.00 4 35 0.04 0.03 0.00 -0.06 -0.07 0.00 -0.01 -0.01 0.00 5 17 -0.05 0.01 -0.12 0.00 -0.02 -0.02 0.00 -0.01 0.00 6 35 -0.01 0.01 0.03 0.00 0.00 0.01 0.00 -0.01 0.00 7 17 -0.13 0.38 -0.01 -0.02 0.06 0.00 0.09 -0.35 0.01 8 17 -0.29 -0.29 0.03 0.01 0.02 0.00 -0.24 -0.27 0.03 ------------------- - 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 35 and mass 78.91834 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 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 -- 3250.883776708.110387579.98258 X 0.99971 -0.02333 -0.00577 Y 0.02324 0.99962 -0.01494 Z 0.00611 0.01480 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02664 0.01291 0.01143 Rotational constants (GHZ): 0.55515 0.26904 0.23809 Zero-point vibrational energy 25836.5 (Joules/Mol) 6.17506 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.35 80.45 115.20 132.51 153.63 (Kelvin) 157.74 174.21 214.23 222.12 267.22 303.75 369.99 415.99 553.06 609.85 709.30 826.75 884.46 Zero-point correction= 0.009841 (Hartree/Particle) Thermal correction to Energy= 0.022544 Thermal correction to Enthalpy= 0.023488 Thermal correction to Gibbs Free Energy= -0.034455 Sum of electronic and zero-point Energies= -2352.401267 Sum of electronic and thermal Energies= -2352.388563 Sum of electronic and thermal Enthalpies= -2352.387619 Sum of electronic and thermal Free Energies= -2352.445562 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.147 36.861 121.952 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.469 Vibrational 12.369 30.900 45.016 Vibration 1 0.593 1.986 6.966 Vibration 2 0.596 1.975 4.596 Vibration 3 0.600 1.963 3.889 Vibration 4 0.602 1.955 3.615 Vibration 5 0.606 1.944 3.327 Vibration 6 0.606 1.941 3.275 Vibration 7 0.609 1.932 3.083 Vibration 8 0.618 1.904 2.686 Vibration 9 0.620 1.898 2.618 Vibration 10 0.632 1.859 2.270 Vibration 11 0.643 1.824 2.034 Vibration 12 0.667 1.751 1.681 Vibration 13 0.686 1.694 1.479 Vibration 14 0.753 1.503 1.022 Vibration 15 0.786 1.418 0.879 Vibration 16 0.849 1.266 0.676 Vibration 17 0.931 1.086 0.495 Vibration 18 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.704721D+16 15.848017 36.491409 Total V=0 0.236790D+21 20.374364 46.913707 Vib (Bot) 0.590702D+01 0.771368 1.776141 Vib (Bot) 1 0.122402D+02 1.087787 2.504723 Vib (Bot) 2 0.369462D+01 0.567570 1.306879 Vib (Bot) 3 0.257217D+01 0.410299 0.944749 Vib (Bot) 4 0.223156D+01 0.348608 0.802700 Vib (Bot) 5 0.191937D+01 0.283160 0.651999 Vib (Bot) 6 0.186829D+01 0.271443 0.625021 Vib (Bot) 7 0.168731D+01 0.227194 0.523134 Vib (Bot) 8 0.136223D+01 0.134249 0.309120 Vib (Bot) 9 0.131176D+01 0.117854 0.271370 Vib (Bot) 10 0.107925D+01 0.033122 0.076267 Vib (Bot) 11 0.940371D+00 -0.026701 -0.061481 Vib (Bot) 12 0.756366D+00 -0.121268 -0.279230 Vib (Bot) 13 0.661734D+00 -0.179317 -0.412892 Vib (Bot) 14 0.468908D+00 -0.328912 -0.757349 Vib (Bot) 15 0.413027D+00 -0.384021 -0.884241 Vib (Bot) 16 0.335449D+00 -0.474373 -1.092285 Vib (Bot) 17 0.266615D+00 -0.574115 -1.321949 Vib (Bot) 18 0.239214D+00 -0.621213 -1.430395 Vib (V=0) 0.198479D+06 5.297715 12.198440 Vib (V=0) 1 0.127504D+02 1.105523 2.545560 Vib (V=0) 2 0.422830D+01 0.626166 1.441801 Vib (V=0) 3 0.312032D+01 0.494198 1.137934 Vib (V=0) 4 0.278689D+01 0.445119 1.024925 Vib (V=0) 5 0.248343D+01 0.395052 0.909641 Vib (V=0) 6 0.243404D+01 0.386327 0.889550 Vib (V=0) 7 0.225983D+01 0.354076 0.815290 Vib (V=0) 8 0.195109D+01 0.290277 0.668388 Vib (V=0) 9 0.190382D+01 0.279626 0.643863 Vib (V=0) 10 0.168945D+01 0.227744 0.524401 Vib (V=0) 11 0.156503D+01 0.194524 0.447908 Vib (V=0) 12 0.140669D+01 0.148199 0.341240 Vib (V=0) 13 0.132939D+01 0.123653 0.284722 Vib (V=0) 14 0.118547D+01 0.073892 0.170143 Vib (V=0) 15 0.114853D+01 0.060142 0.138483 Vib (V=0) 16 0.110210D+01 0.042222 0.097219 Vib (V=0) 17 0.106664D+01 0.028019 0.064516 Vib (V=0) 18 0.105428D+01 0.022955 0.052856 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460237D+07 6.662981 15.342082 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000003619 0.000000096 0.000027658 2 13 0.000004308 -0.000006718 -0.000011118 3 17 -0.000004205 0.000000088 0.000002112 4 35 0.000001298 0.000004168 -0.000001523 5 17 -0.000016269 0.000002913 -0.000024955 6 35 0.000007582 0.000000997 0.000015291 7 17 0.000000904 -0.000002793 -0.000005309 8 17 0.000002762 0.000001249 -0.000002156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027658 RMS 0.000009678 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 --- 0.00049 0.00499 0.01061 0.01614 0.01626 Eigenvalues --- 0.01990 0.02354 0.02953 0.03581 0.05003 Eigenvalues --- 0.07036 0.11210 0.12341 0.17644 0.23744 Eigenvalues --- 0.28378 0.38246 0.42197 Angle between quadratic step and forces= 78.32 degrees. Linear search not attempted -- first point. TrRot= -0.000103 -0.000007 -0.000017 -0.000011 -0.000004 -0.000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.75333 0.00000 0.00000 0.00008 -0.00003 3.75330 Y1 -0.45013 0.00000 0.00000 0.00020 0.00011 -0.45001 Z1 -0.45834 0.00003 0.00000 0.00051 0.00051 -0.45783 X2 -2.40855 0.00000 0.00000 0.00025 0.00017 -2.40839 Y2 0.98562 -0.00001 0.00000 0.00002 0.00006 0.98568 Z2 -0.36316 -0.00001 0.00000 -0.00036 -0.00038 -0.36354 X3 -3.47333 0.00000 0.00000 -0.00165 -0.00165 -3.47498 Y3 4.78780 0.00000 0.00000 -0.00047 -0.00040 4.78739 Z3 -0.63422 0.00000 0.00000 0.00016 0.00013 -0.63409 X4 -5.33643 0.00000 0.00000 0.00153 0.00138 -5.33505 Y4 -2.16120 0.00000 0.00000 -0.00113 -0.00102 -2.16222 Z4 -0.22429 0.00000 0.00000 0.00010 0.00006 -0.22422 X5 0.59170 -0.00002 0.00000 0.00031 0.00023 0.59192 Y5 0.10304 0.00000 0.00000 0.00128 0.00126 0.10430 Z5 -3.39170 -0.00002 0.00000 -0.00026 -0.00028 -3.39198 X6 0.77387 0.00001 0.00000 0.00050 0.00039 0.77427 Y6 0.45214 0.00000 0.00000 0.00151 0.00149 0.45363 Z6 3.05117 0.00002 0.00000 0.00016 0.00015 3.05132 X7 4.84509 0.00000 0.00000 -0.00154 -0.00174 4.84335 Y7 -4.25081 0.00000 0.00000 -0.00029 -0.00041 -4.25122 Z7 -0.37835 -0.00001 0.00000 -0.00003 -0.00003 -0.37838 X8 6.40168 0.00000 0.00000 0.00129 0.00125 6.40293 Y8 2.46912 0.00000 0.00000 -0.00096 -0.00110 2.46802 Z8 -0.78757 0.00000 0.00000 -0.00017 -0.00016 -0.78773 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001738 0.001800 YES RMS Displacement 0.000826 0.001200 YES Predicted change in Energy=-1.944587D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-1\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\18-Nov-2014 \0\\# freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseudo=read\\Al2Cl4Br2 Isomer 4 Frequency\\0,1\Al,1.986178,-0.238196, -0.242542\Al,-1.274552,0.521569,-0.192174\Cl,-1.838009,2.533592,-0.335 614\Br,-2.823916,-1.143657,-0.118688\Cl,0.313112,0.054526,-1.794812\Br ,0.409517,0.239264,1.614607\Cl,2.563911,-2.249434,-0.200214\Cl,3.38762 4,1.306604,-0.416763\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.4111 073\RMSD=2.111e-09\RMSF=9.678e-06\ZeroPoint=0.0098406\Thermal=0.022544 2\Dipole=0.0445899,0.0248659,-0.0167281\DipoleDeriv=2.260885,-0.067800 5,-0.0956867,-0.0968046,1.9019769,-0.0091731,-0.1090606,-0.0063896,1.3 744174,2.2470098,-0.0353835,0.051547,-0.0543476,1.8881055,-0.0444348,0 .067088,-0.0444256,1.3383058,-0.486568,0.1502877,-0.0217748,0.2422607, -0.9626502,0.0583483,-0.0352465,0.055714,-0.3206282,-0.681117,-0.23872 14,-0.0040865,-0.3316842,-0.6005776,0.0070583,-0.0042366,0.0114032,-0. 2928117,-1.0953556,0.1494224,0.015629,0.1675236,-0.3361701,-0.0245443, 0.0182335,-0.0202315,-0.7323727,-0.9962896,0.131293,-0.0158699,0.14738 09,-0.3121744,-0.028656,-0.0211378,-0.0348777,-0.7106298,-0.4945953,0. 1651636,0.0142027,0.2831774,-0.9167131,-0.0066115,0.0171822,0.0028031, -0.3253151,-0.7539693,-0.2542613,0.056039,-0.3575064,-0.6617971,0.0480 132,0.0671778,0.0360042,-0.3309658\Polar=123.0952177,2.4009239,110.459 1297,-0.7809855,-1.1993232,84.6194243\PG=C01 [X(Al2Br2Cl4)]\NImag=0\\0 .16085028,0.02404726,0.25887923,-0.00272422,-0.01099434,0.07417426,-0. 01790415,0.00537739,-0.00083154,0.14443919,0.00544636,0.00419993,0.001 93354,0.00888550,0.23707539,0.00314339,0.00103934,0.03407558,-0.003875 26,-0.00935936,0.07188303,0.00218610,-0.00086844,0.00001091,-0.0202890 1,0.03798863,-0.00262076,0.02271445,-0.00323801,-0.00075870,-0.0001426 5,0.03641826,-0.14861148,0.00967024,-0.04277666,0.15975213,-0.00013877 ,-0.00020399,-0.00459753,-0.00278229,0.01026643,-0.00956169,0.00296667 ,-0.01061150,0.00868086,0.00285411,-0.00099597,-0.00003139,-0.06076073 ,-0.05802660,0.00279731,0.00149374,-0.00032046,-0.00003012,0.06861654, 0.00128134,-0.00152716,-0.00022037,-0.05625739,-0.07156761,0.00303430, -0.00398817,-0.00631216,0.00041251,0.06379193,0.07660331,-0.00033655,- 0.00005330,-0.00399553,0.00218009,0.00260869,-0.00791968,0.00025693,0. 00063751,0.00243816,-0.00291709,-0.00320257,0.00679301,-0.02976401,0.0 0402673,-0.01308342,-0.02795597,0.00498111,0.01240703,-0.00273952,0.00 473123,0.00440576,-0.00575681,-0.00196405,0.00545146,0.06969280,0.0034 0545,-0.00962032,0.00109220,0.00548807,-0.01043489,-0.00478105,0.00499 590,-0.00279052,-0.00376276,-0.00247581,0.00107992,0.00131701,-0.01249 359,0.01950993,-0.02546482,0.00381955,-0.04307956,0.02376328,-0.007632 75,-0.04364308,0.00172554,-0.00092896,0.00141320,0.00209325,0.00005239 ,0.00091397,0.00209737,0.00468950,0.09947048,-0.02113689,0.00363959,0. 00948126,-0.02302529,0.00265863,-0.01123798,-0.00240252,0.00365417,-0. 00436603,-0.00514463,-0.00232691,-0.00470825,0.00682274,-0.00082103,-0 .00045288,0.05239316,0.00422449,-0.00908402,-0.00410381,0.00204909,-0. 00828712,0.00065030,0.00417960,-0.00183811,0.00388920,-0.00243766,0.00 081819,-0.00133946,-0.00083613,0.00346679,-0.00109742,-0.00901822,0.01 623695,0.01751648,-0.00585033,-0.03703490,-0.01837524,0.00254925,-0.03 561124,-0.00238911,0.00146517,0.00031156,-0.00199918,-0.00017059,0.000 63003,-0.00086245,-0.00117335,-0.01797651,0.00102363,0.00426672,0.0891 1275,-0.02111151,0.03955857,-0.00093174,0.00221446,-0.00083243,-0.0003 0275,-0.00037717,0.00062553,0.00000291,-0.00051380,-0.00016846,0.00002 197,-0.00327889,0.00494029,-0.00202534,-0.00218910,0.00415644,0.002119 86,0.02340945,0.03724796,-0.14898558,0.00345344,-0.00329185,-0.0006471 8,-0.00009858,0.00063409,-0.00037209,0.00006955,0.00081057,0.00083472, 0.00001543,0.00452009,-0.00228537,0.00106631,0.00425588,-0.00243813,-0 .00141171,-0.04398889,0.16121501,-0.00053577,0.00266035,-0.00930151,0. 00011560,-0.00016765,-0.00462149,-0.00000990,0.00001361,0.00071936,0.0 0001857,0.00002523,0.00050763,-0.00486346,0.00389711,0.00126842,0.0042 9399,-0.00383223,0.00050705,0.00086718,-0.00345242,0.00814726,-0.07597 392,-0.07478513,0.00811015,0.00328151,-0.00110120,-0.00031098,-0.00058 607,0.00090594,-0.00005813,-0.00078842,-0.00036829,0.00005144,-0.00702 033,-0.00303929,-0.00173639,-0.00531747,-0.00231760,0.00296601,0.00184 656,-0.00018784,0.00011378,0.08455813,-0.07241485,-0.09310338,0.008981 99,0.00133092,-0.00172704,-0.00015518,-0.00016495,0.00093094,-0.000059 43,-0.00034600,0.00007079,0.00001669,-0.00296539,0.00107446,0.00003139 ,-0.00204211,0.00112545,0.00032483,-0.00429104,-0.00732139,0.00085600, 0.08089341,0.09895017,0.00854027,0.00958273,-0.01024080,-0.00019463,-0 .00019814,-0.00460144,0.00005971,-0.00010342,0.00059608,0.00006866,0.0 0006910,0.00063242,-0.00555229,-0.00127866,0.00163309,0.00596625,0.001 56671,0.00006127,0.00024791,0.00035798,0.00277329,-0.00913588,-0.00999 630,0.00914610\\-0.00000362,-0.00000010,-0.00002766,-0.00000431,0.0000 0672,0.00001112,0.00000420,-0.00000009,-0.00000211,-0.00000130,-0.0000 0417,0.00000152,0.00001627,-0.00000291,0.00002496,-0.00000758,-0.00000 100,-0.00001529,-0.00000090,0.00000279,0.00000531,-0.00000276,-0.00000 125,0.00000216\\\@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 5 minutes 50.6 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 18 18:44:23 2014.