Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10046779/Gau-9420.inp" -scrdir="/home/scan-user-1/run/10046779/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9423. 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 3-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1659292.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; -------------------- Isomer 1 frequency 2 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 2.75212 -1.82886 0.00644 Cl 2.75244 1.82864 -0.00644 Br -0.00003 -0.00568 -1.78663 Br 0.00002 0.00601 1.78655 Al 1.73342 -0.00004 0.0001 Al -1.73347 -0.00003 -0.00008 Cl -2.75195 -1.82902 0.00539 Cl -2.75257 1.82859 -0.00524 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 17 0 2.752121 -1.828860 0.006438 2 17 0 2.752438 1.828640 -0.006440 3 35 0 -0.000026 -0.005677 -1.786633 4 35 0 0.000022 0.006013 1.786552 5 13 0 1.733419 -0.000037 0.000103 6 13 0 -1.733466 -0.000032 -0.000075 7 17 0 -2.751950 -1.829015 0.005391 8 17 0 -2.752566 1.828594 -0.005244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.657523 0.000000 3 Br 3.756782 3.756310 0.000000 4 Br 3.756277 3.756672 3.573204 0.000000 5 Al 2.093415 2.093443 2.489435 2.489197 0.000000 6 Al 4.844084 4.844318 2.489304 2.489388 3.466885 7 Cl 5.504071 6.608848 3.756195 3.756756 4.843937 8 Cl 6.608985 5.505004 3.756910 3.756205 4.844376 6 7 8 6 Al 0.000000 7 Cl 2.093447 0.000000 8 Cl 2.093434 3.657625 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 17 0 2.752121 1.828860 -0.006438 2 17 0 2.752438 -1.828640 0.006440 3 35 0 -0.000026 0.005677 1.786633 4 35 0 0.000022 -0.006013 -1.786552 5 13 0 1.733419 0.000037 -0.000103 6 13 0 -1.733466 0.000032 0.000075 7 17 0 -2.751950 1.829015 -0.005391 8 17 0 -2.752566 -1.828594 0.005244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201437 0.2991273 0.2928868 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 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 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 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 13 No pseudopotential on this center. 6 13 No pseudopotential on this center. 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 0.2518010000D+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 **** 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 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 **** 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 0.1398310000D+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 **** 6 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 **** 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 750.0348377874 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-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=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. 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) = -2352.40630798 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 1 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 canonical form, NReq=31161973. 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= 9.52D+01 3.63D+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= 1.06D+01 8.09D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 9.49D-02 9.83D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 1.09D-03 8.30D-03. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.33D-06 4.15D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 2.83D-09 1.42D-05. 7 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 3.43D-12 4.27D-07. 2 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 4.42D-15 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 152 with 27 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 (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 -- -101.53735-101.53735-101.53734-101.53733 -56.15906 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23078 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22603 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24815 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80224 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83135 -0.83025 Alpha occ. eigenvalues -- -0.82360 -0.49395 -0.48451 -0.43059 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40316 -0.38052 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35662 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06246 -0.03018 0.01474 0.01666 Alpha virt. eigenvalues -- 0.02758 0.02921 0.04715 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13535 0.14951 0.16251 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 0.41248 0.43199 Alpha virt. eigenvalues -- 0.43428 0.43574 0.45081 0.45510 0.46126 Alpha virt. eigenvalues -- 0.48468 0.50127 0.50686 0.53934 0.55140 Alpha virt. eigenvalues -- 0.55991 0.57300 0.59706 0.60594 0.61070 Alpha virt. eigenvalues -- 0.61897 0.62566 0.62891 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68135 0.68425 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86536 0.89334 0.90278 0.91714 0.92674 Alpha virt. eigenvalues -- 0.94964 0.95382 0.98987 1.01985 1.20468 Alpha virt. eigenvalues -- 1.21262 1.27168 1.27698 19.05613 19.81314 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.828058 -0.017306 -0.017807 -0.017829 0.412339 -0.004220 2 Cl -0.017306 16.828092 -0.017828 -0.017811 0.412332 -0.004220 3 Br -0.017807 -0.017828 6.815861 -0.047323 0.213312 0.213370 4 Br -0.017829 -0.017811 -0.047323 6.815801 0.213383 0.213315 5 Al 0.412339 0.412332 0.213312 0.213383 11.303507 -0.036928 6 Al -0.004220 -0.004220 0.213370 0.213315 -0.036928 11.303502 7 Cl 0.000048 -0.000001 -0.017835 -0.017808 -0.004220 0.412326 8 Cl -0.000001 0.000047 -0.017801 -0.017832 -0.004220 0.412333 7 8 1 Cl 0.000048 -0.000001 2 Cl -0.000001 0.000047 3 Br -0.017835 -0.017801 4 Br -0.017808 -0.017832 5 Al -0.004220 -0.004220 6 Al 0.412326 0.412333 7 Cl 16.828091 -0.017301 8 Cl -0.017301 16.828061 Mulliken charges: 1 1 Cl -0.183281 2 Cl -0.183305 3 Br -0.123949 4 Br -0.123897 5 Al 0.490495 6 Al 0.490523 7 Cl -0.183300 8 Cl -0.183287 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183281 2 Cl -0.183305 3 Br -0.123949 4 Br -0.123897 5 Al 0.490495 6 Al 0.490523 7 Cl -0.183300 8 Cl -0.183287 APT charges: 1 1 Cl -0.588047 2 Cl -0.588060 3 Br -0.671997 4 Br -0.671980 5 Al 1.848086 6 Al 1.848096 7 Cl -0.588048 8 Cl -0.588049 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.588047 2 Cl -0.588060 3 Br -0.671997 4 Br -0.671980 5 Al 1.848086 6 Al 1.848096 7 Cl -0.588048 8 Cl -0.588049 Electronic spatial extent (au): = 3338.5312 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.0003 Z= -0.0002 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7047 YY= -114.1680 ZZ= -104.1857 XY= 0.0010 XZ= -0.0012 YZ= 0.0320 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3519 YY= -2.8152 ZZ= 7.1671 XY= 0.0010 XZ= -0.0012 YZ= 0.0320 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0034 YYY= -0.0136 ZZZ= 0.0005 XYY= -0.0001 XXY= -0.0015 XXZ= 0.0015 XZZ= -0.0003 YZZ= -0.0038 YYZ= 0.0008 XYZ= 0.0074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.2425 YYYY= -1154.9554 ZZZZ= -708.5684 XXXY= 0.0074 XXXZ= -0.0078 YYYX= 0.0057 YYYZ= 0.6348 ZZZX= -0.0015 ZZZY= 0.7683 XXYY= -710.1785 XXZZ= -580.3195 YYZZ= -317.4661 XXYZ= 0.4131 YYXZ= 0.0018 ZZXY= 0.0007 N-N= 7.500348377874D+02 E-N=-7.084744856420D+03 KE= 2.329846363833D+03 Exact polarizability: 125.367 0.001 105.376 0.001 -0.046 90.439 Approx polarizability: 155.098 0.002 148.811 0.004 -0.046 133.313 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1842 -5.0672 -3.1595 -0.0021 0.0025 0.0030 Low frequencies --- 14.8210 63.2656 86.0733 Diagonal vibrational polarizability: 102.8302167 75.5611745 47.7516778 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 -- 14.8210 63.2656 86.0728 Red. masses -- 41.0116 34.9689 47.7769 Frc consts -- 0.0053 0.0825 0.2085 IR Inten -- 0.3441 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 -0.37 0.27 0.00 0.00 0.00 0.50 -0.01 0.00 -0.42 2 17 0.37 0.27 0.00 0.00 0.00 -0.50 -0.01 0.00 0.42 3 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 4 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 5 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 17 0.37 0.27 0.00 0.00 0.00 -0.50 0.01 0.00 -0.42 8 17 -0.37 0.27 0.00 0.00 0.00 0.50 0.01 0.00 0.42 4 5 6 A A A Frequencies -- 86.8565 107.5733 111.0623 Red. masses -- 36.1723 44.4385 32.7369 Frc consts -- 0.1608 0.3030 0.2379 IR Inten -- 0.0000 4.5744 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.45 -0.13 0.00 0.00 0.00 0.43 0.39 0.17 0.00 2 17 0.45 0.13 0.00 0.00 0.00 0.43 -0.39 0.17 0.00 3 35 0.00 -0.01 -0.15 0.00 0.00 -0.33 0.00 0.00 0.00 4 35 0.00 0.01 0.15 0.00 0.00 -0.33 0.00 0.00 0.00 5 13 0.20 0.00 0.00 0.00 0.00 -0.14 0.00 0.37 0.00 6 13 -0.20 0.00 0.00 0.00 0.00 -0.14 0.00 -0.37 0.00 7 17 -0.45 -0.13 -0.01 0.00 0.00 0.43 0.39 -0.17 0.00 8 17 -0.45 0.13 0.01 0.00 0.00 0.43 -0.39 -0.17 0.00 7 8 9 A A A Frequencies -- 125.6559 134.8712 138.3616 Red. masses -- 40.8813 47.1318 39.3304 Frc consts -- 0.3803 0.5051 0.4436 IR Inten -- 8.1422 0.0001 7.0416 Atom AN X Y Z X Y Z X Y Z 1 17 -0.35 0.28 0.00 0.00 0.00 0.36 -0.36 -0.17 0.00 2 17 -0.35 -0.28 0.00 0.00 0.00 0.36 0.36 -0.17 0.00 3 35 0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.27 0.00 4 35 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 0.00 5 13 0.14 0.00 0.00 0.00 0.00 -0.30 0.00 -0.34 0.00 6 13 0.14 0.00 0.00 0.00 0.00 0.30 0.00 -0.34 0.00 7 17 -0.35 -0.28 0.00 0.00 0.00 -0.36 0.36 -0.17 0.00 8 17 -0.35 0.28 0.00 0.00 0.00 -0.36 -0.36 -0.17 0.00 10 11 12 A A A Frequencies -- 162.6534 196.8819 240.9927 Red. masses -- 53.6511 30.8919 36.9962 Frc consts -- 0.8363 0.7055 1.2659 IR Inten -- 0.0000 0.0001 99.7760 Atom AN X Y Z X Y Z X Y Z 1 17 0.15 -0.27 0.00 0.00 0.00 -0.02 -0.10 -0.31 0.00 2 17 0.15 0.27 0.00 0.00 0.00 -0.02 -0.10 0.31 0.00 3 35 0.00 0.00 0.48 0.19 0.00 0.00 0.25 0.00 0.00 4 35 0.00 0.00 -0.48 -0.19 0.00 0.00 0.25 0.00 0.00 5 13 -0.29 0.00 0.00 0.00 0.00 0.68 -0.47 0.00 0.00 6 13 0.29 0.00 0.00 0.00 0.00 -0.68 -0.48 0.00 0.00 7 17 -0.15 -0.27 0.00 0.00 0.00 0.02 -0.10 0.31 0.00 8 17 -0.15 0.27 0.00 0.00 0.00 0.02 -0.10 -0.31 0.00 13 14 15 A A A Frequencies -- 246.7417 341.3010 467.2392 Red. masses -- 36.5217 30.2303 30.5920 Frc consts -- 1.3100 2.0748 3.9349 IR Inten -- 0.0000 160.6451 346.5574 Atom AN X Y Z X Y Z X Y Z 1 17 0.11 0.34 0.00 0.00 0.00 0.07 -0.17 -0.28 0.00 2 17 0.11 -0.34 0.00 0.00 0.00 0.07 -0.17 0.28 0.00 3 35 0.00 0.00 0.23 0.00 0.00 0.17 -0.03 0.00 0.00 4 35 0.00 0.00 -0.23 0.00 0.00 0.17 -0.03 0.00 0.00 5 13 0.45 0.00 0.00 0.00 0.00 -0.68 0.53 0.00 0.00 6 13 -0.45 0.00 0.00 0.00 0.00 -0.68 0.53 0.00 0.00 7 17 -0.11 0.34 0.00 0.00 0.00 0.07 -0.17 0.29 0.00 8 17 -0.11 -0.34 0.00 0.00 0.00 0.07 -0.17 -0.28 0.00 16 17 18 A A A Frequencies -- 493.9198 608.1307 616.3441 Red. masses -- 30.0656 29.1544 29.0950 Frc consts -- 4.3215 6.3525 6.5120 IR Inten -- 0.0001 0.0001 331.8011 Atom AN X Y Z X Y Z X Y Z 1 17 0.16 0.26 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 2 17 0.16 -0.26 0.00 -0.12 0.23 0.00 0.12 -0.23 0.00 3 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 4 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 5 13 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 6 13 0.56 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 7 17 -0.16 0.26 0.00 0.12 -0.23 0.00 0.12 -0.23 0.00 8 17 -0.16 -0.26 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 13 and mass 26.98154 Atom 6 has atomic number 13 and mass 26.98154 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 -- 3469.697186033.354176161.90726 X 1.00000 0.00000 0.00000 Y 0.00000 0.00402 0.99999 Z 0.00000 0.99999 -0.00402 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02496 0.01436 0.01406 Rotational constants (GHZ): 0.52014 0.29913 0.29289 Zero-point vibrational energy 25377.2 (Joules/Mol) 6.06531 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.32 91.03 123.84 124.97 154.77 (Kelvin) 159.79 180.79 194.05 199.07 234.02 283.27 346.73 355.01 491.06 672.25 710.64 874.96 886.78 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= -0.034846 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= -2352.441154 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.951 122.737 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.222 Vibrational 12.358 30.989 46.048 Vibration 1 0.593 1.986 7.229 Vibration 2 0.597 1.972 4.353 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 3.011 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 0.825 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 0.106676D+17 16.028065 36.905984 Total V=0 0.297825D+21 20.473962 47.143039 Vib (Bot) 0.101220D+02 1.005268 2.314716 Vib (Bot) 1 0.139789D+02 1.145473 2.637549 Vib (Bot) 2 0.326279D+01 0.513589 1.182581 Vib (Bot) 3 0.239033D+01 0.378459 0.871433 Vib (Bot) 4 0.236845D+01 0.374465 0.862237 Vib (Bot) 5 0.190490D+01 0.279872 0.644429 Vib (Bot) 6 0.184370D+01 0.265690 0.611774 Vib (Bot) 7 0.162415D+01 0.210626 0.484983 Vib (Bot) 8 0.150968D+01 0.178884 0.411896 Vib (Bot) 9 0.147024D+01 0.167389 0.385427 Vib (Bot) 10 0.124190D+01 0.094087 0.216643 Vib (Bot) 11 0.101396D+01 0.006023 0.013868 Vib (Bot) 12 0.813270D+00 -0.089765 -0.206693 Vib (Bot) 13 0.792210D+00 -0.101159 -0.232928 Vib (Bot) 14 0.543603D+00 -0.264718 -0.609536 Vib (Bot) 15 0.361840D+00 -0.441483 -1.016552 Vib (Bot) 16 0.334544D+00 -0.475547 -1.094987 Vib (Bot) 17 0.243483D+00 -0.613531 -1.412706 Vib (Bot) 18 0.238186D+00 -0.623084 -1.434703 Vib (V=0) 0.282595D+06 5.451165 12.551771 Vib (V=0) 1 0.144878D+02 1.161004 2.673310 Vib (V=0) 2 0.380087D+01 0.579884 1.335231 Vib (V=0) 3 0.294207D+01 0.468653 1.079113 Vib (V=0) 4 0.292066D+01 0.465480 1.071808 Vib (V=0) 5 0.246943D+01 0.392596 0.903986 Vib (V=0) 6 0.241029D+01 0.382070 0.879749 Vib (V=0) 7 0.219937D+01 0.342298 0.788171 Vib (V=0) 8 0.209032D+01 0.320213 0.737319 Vib (V=0) 9 0.205294D+01 0.312376 0.719271 Vib (V=0) 10 0.183877D+01 0.264529 0.609099 Vib (V=0) 11 0.163054D+01 0.212332 0.488912 Vib (V=0) 12 0.145468D+01 0.162766 0.374784 Vib (V=0) 13 0.143680D+01 0.157397 0.362420 Vib (V=0) 14 0.123858D+01 0.092925 0.213968 Vib (V=0) 15 0.111719D+01 0.048129 0.110820 Vib (V=0) 16 0.110160D+01 0.042023 0.096762 Vib (V=0) 17 0.105613D+01 0.023719 0.054614 Vib (V=0) 18 0.105383D+01 0.022772 0.052435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.406564D+07 6.609129 15.218082 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000001751 -0.000008842 -0.000003264 2 17 -0.000000972 0.000001705 0.000004436 3 35 0.000001974 0.000002003 0.000009947 4 35 -0.000006227 -0.000002191 0.000003636 5 13 0.000000276 0.000009049 -0.000013304 6 13 0.000002917 -0.000004437 0.000001081 7 17 -0.000000170 0.000001625 0.000006099 8 17 0.000000450 0.000001088 -0.000008630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013304 RMS 0.000005335 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 --- 0.02030 0.02450 0.02861 0.03288 0.04715 Eigenvalues --- 0.06383 0.09879 0.11509 0.15672 0.25832 Eigenvalues --- 0.28454 0.41375 0.42352 Angle between quadratic step and forces= 60.29 degrees. Linear search not attempted -- first point. TrRot= -0.000002 0.000042 -0.000010 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.20075 0.00000 0.00000 0.00032 0.00031 5.20107 Y1 -3.45604 -0.00001 0.00000 0.00010 0.00014 -3.45590 Z1 0.01217 0.00000 0.00000 -0.00100 -0.00100 0.01116 X2 5.20135 0.00000 0.00000 -0.00044 -0.00044 5.20091 Y2 3.45563 0.00000 0.00000 0.00029 0.00033 3.45596 Z2 -0.01217 0.00000 0.00000 0.00101 0.00101 -0.01116 X3 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 Y3 -0.01073 0.00000 0.00000 -0.00027 -0.00023 -0.01096 Z3 -3.37625 0.00001 0.00000 0.00014 0.00013 -3.37612 X4 0.00004 -0.00001 0.00000 -0.00003 -0.00003 0.00001 Y4 0.01136 0.00000 0.00000 -0.00062 -0.00058 0.01078 Z4 3.37609 0.00000 0.00000 0.00008 0.00007 3.37616 X5 3.27569 0.00000 0.00000 0.00005 0.00005 3.27574 Y5 -0.00007 0.00001 0.00000 0.00001 0.00005 -0.00002 Z5 0.00019 -0.00001 0.00000 -0.00018 -0.00019 0.00001 X6 -3.27578 0.00000 0.00000 0.00004 0.00004 -3.27574 Y6 -0.00006 0.00000 0.00000 -0.00014 -0.00010 -0.00016 Z6 -0.00014 0.00000 0.00000 0.00019 0.00018 0.00004 X7 -5.20043 0.00000 0.00000 -0.00048 -0.00049 -5.20092 Y7 -3.45634 0.00000 0.00000 0.00016 0.00021 -3.45613 Z7 0.01019 0.00001 0.00000 0.00103 0.00102 0.01121 X8 -5.20160 0.00000 0.00000 0.00053 0.00053 -5.20107 Y8 3.45554 0.00000 0.00000 0.00014 0.00019 3.45573 Z8 -0.00991 -0.00001 0.00000 -0.00120 -0.00121 -0.01112 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001209 0.001800 YES RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-1.592590D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-132-1-1\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\03-May-2018 \0\\# freq b3lyp/gen geom=connectivity gfinput pseudo=read\\Isomer 1 f requency 2\\0,1\Cl,2.752121,-1.82886,0.006438\Cl,2.752438,1.82864,-0.0 0644\Br,-0.000026,-0.005677,-1.786633\Br,0.000022,0.006013,1.786552\Al ,1.733419,-0.000037,0.000103\Al,-1.733466,-0.000032,-0.000075\Cl,-2.75 195,-1.829015,0.005391\Cl,-2.752566,1.828594,-0.005244\\Version=ES64L- G09RevD.01\State=1-A\HF=-2352.406308\RMSD=4.510e-09\RMSF=5.335e-06\Zer oPoint=0.0096657\Thermal=0.022526\Dipole=-0.0001742,0.000115,0.0000956 \DipoleDeriv=-0.6312866,0.2488038,-0.0008574,0.3668849,-0.8057703,0.00 16581,-0.00127,0.0016778,-0.327085,-0.6313969,-0.248847,0.000863,-0.36 69208,-0.80569,0.001671,0.0012987,0.0017288,-0.3270927,-1.0009259,-0.0 000641,-0.0000058,0.0000339,-0.2779754,-0.0014473,-0.0000357,-0.001440 8,-0.7370907,-1.0009406,0.0000348,-0.0000081,-0.0000249,-0.2779588,-0. 0015538,-0.0000215,-0.001537,-0.737042,2.263602,-0.000003,0.0000013,-0 .0000429,1.8894177,-0.0018553,0.0000043,-0.0018969,1.3912393,2.2635874 ,-0.0000307,-0.00002,0.0000209,1.8894565,-0.001327,-0.0000423,-0.00128 74,1.3912432,-0.6312262,-0.2487526,0.0007666,-0.3668822,-0.8058262,0.0 014491,0.0011211,0.0014202,-0.3270908,-0.6314131,0.2488588,-0.0007395, 0.3669311,-0.8056535,0.0014052,-0.0010545,0.0013353,-0.3270811\Polar=1 25.3665235,-0.0011485,105.3764044,-0.00144,-0.0461946,90.4386349\PG=C0 1 [X(Al2Br2Cl4)]\NImag=0\\0.04931834,-0.06941398,0.13381378,0.00024199 ,-0.00043719,0.00793652,0.00240202,0.00213120,-0.00000747,0.04933944,- 0.00213300,-0.00770982,0.00003708,0.06941946,0.13377524,0.00000753,0.0 0003687,0.00277216,-0.00025097,-0.00045075,0.00793886,-0.00430506,0.00 347682,-0.00512008,-0.00431144,-0.00351366,-0.00510014,0.05669736,0.00 372121,-0.00032610,0.00261502,-0.00373788,-0.00034796,-0.00260741,0.00 001152,0.01366767,-0.00226021,0.00068682,0.00074282,-0.00223806,-0.000 67990,0.00076489,-0.00001736,0.00022270,0.08438658,-0.00430967,0.00351 401,0.00509986,-0.00430678,-0.00347603,0.00512132,0.00649912,-0.000000 35,-0.00000065,0.05671947,0.00373908,-0.00034891,-0.00260838,-0.003721 85,-0.00032521,0.00261512,0.00000014,0.00297298,-0.00006307,-0.0000089 9,0.01366532,0.00223760,-0.00067964,0.00076519,0.00226026,0.00068596,0 .00074331,-0.00000060,-0.00006378,-0.01642963,-0.00002479,0.00023838,0 .08440340,-0.04451874,0.06138794,-0.00021842,-0.04453653,-0.06139209,0 .00022639,-0.02297304,-0.00006235,-0.01895830,-0.02300467,0.00006656,0 .01899144,0.14503200,0.06408470,-0.12490874,0.00040298,-0.06408899,-0. 12487249,0.00041551,-0.00003073,-0.00764614,-0.00008925,0.00003419,-0. 00764464,-0.00009521,-0.00000012,0.26258346,-0.00022748,0.00040277,-0. 00896292,0.00023668,0.00041721,-0.00896521,-0.00965795,-0.00009018,-0. 03547842,0.00968966,-0.00009613,-0.03550727,-0.00004012,-0.00070232,0. 06599194,0.00274413,-0.00222090,0.00000773,0.00274441,0.00222010,-0.00 000796,-0.02299216,0.00006143,0.01897652,-0.02297973,-0.00006586,-0.01 896572,-0.01548749,0.00000117,-0.00000011,0.14501360,-0.00000063,-0.00 136341,-0.00001074,0.00000109,-0.00136225,-0.00001052,0.00003172,-0.00 764644,-0.00008600,-0.00003476,-0.00764482,-0.00009237,-0.00000121,0.0 0521423,0.00008638,-0.00002844,0.26258266,0.00000093,-0.00001177,-0.00 463980,-0.00000089,-0.00001184,-0.00464016,0.00967548,-0.00008648,-0.0 3549418,-0.00966471,-0.00009366,-0.03548329,-0.00000086,0.00008976,0.0 3220201,-0.00002119,-0.00056637,0.06598389,-0.00068360,0.00056093,-0.0 0000214,-0.00064736,-0.00056370,0.00000162,-0.00431115,-0.00372667,0.0 0226286,-0.00430364,-0.00373467,-0.00223606,0.00274400,0.00000078,0.00 000145,-0.04449891,-0.06406393,0.00019623,0.04929881,-0.00056107,0.000 98942,-0.00000143,-0.00056405,-0.00014629,0.00000270,-0.00348268,-0.00 032839,0.00068739,-0.00350970,-0.00034780,-0.00067987,0.00222122,-0.00 136349,-0.00000908,-0.06136697,-0.12490766,0.00034964,0.06939349,0.133 81215,0.00000162,-0.00000101,0.00062691,0.00000200,0.00000315,0.000759 18,0.00512346,0.00261671,0.00074316,-0.00509730,-0.00260749,0.00076434 ,-0.00000653,-0.00001074,-0.00464002,0.00018823,0.00034913,-0.00896424 ,-0.00021778,-0.00038005,0.00793882,-0.00064743,0.00056398,-0.00000146 ,-0.00068377,-0.00056108,0.00000222,-0.00430364,0.00373308,0.00223519, -0.00431410,0.00372559,-0.00226213,0.00274446,-0.00000100,-0.00000213, -0.04454385,0.06409617,-0.00018498,0.00240185,-0.00213025,0.00000631,0 .04934648,0.00056369,-0.00014622,0.00000265,0.00056102,0.00098878,-0.0 0000152,0.00350686,-0.00034562,-0.00067868,0.00348164,-0.00032692,0.00 068654,-0.00221996,-0.00136220,-0.00000865,0.06139948,-0.12487232,0.00 033071,0.00213376,-0.00770794,0.00003029,-0.06942649,0.13377243,-0.000 00198,0.00000316,0.00075911,-0.00000154,-0.00000090,0.00062697,0.00509 719,-0.00260657,0.00076478,-0.00512337,0.00261522,0.00074395,0.0000063 9,-0.00001075,-0.00464011,-0.00017749,0.00033049,-0.00896423,-0.000006 18,0.00003070,0.00277186,0.00020700,-0.00036134,0.00793769\\-0.0000017 5,0.00000884,0.00000326,0.00000097,-0.00000171,-0.00000444,-0.00000197 ,-0.00000200,-0.00000995,0.00000623,0.00000219,-0.00000364,-0.00000028 ,-0.00000905,0.00001330,-0.00000292,0.00000444,-0.00000108,0.00000017, -0.00000163,-0.00000610,-0.00000045,-0.00000109,0.00000863\\\@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 3 minutes 22.4 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu May 3 16:22:21 2018.