Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10046823/Gau-30730.inp" -scrdir="/home/scan-user-1/run/10046823/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30731. 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.1659513.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 2 frequency 2 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -0.00026 0.00058 1.62746 Br 3.29225 -0.79666 0.00023 Cl 0.0001 -0.00056 -1.62711 Cl 1.74745 2.68884 -0.00056 Al 1.5042 0.60925 -0.00008 Cl -1.74762 -2.68869 0.00016 Br -3.29223 0.7965 -0.00014 Al -1.50383 -0.60907 -0.00007 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 -0.000259 0.000583 1.627458 2 35 0 3.292248 -0.796657 0.000225 3 17 0 0.000098 -0.000559 -1.627114 4 17 0 1.747453 2.688844 -0.000562 5 13 0 1.504203 0.609248 -0.000080 6 17 0 -1.747619 -2.688689 0.000159 7 35 0 -3.292227 0.796502 -0.000140 8 13 0 -1.503831 -0.609066 -0.000071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.758202 0.000000 3 Cl 3.254572 3.757693 0.000000 4 Cl 3.596066 3.812494 3.596083 0.000000 5 Al 2.298425 2.274571 2.298138 2.093774 0.000000 6 Cl 3.596325 5.383312 3.595633 6.413532 4.631494 7 Br 3.757608 6.774472 3.757892 5.383246 4.800084 8 Al 2.298097 4.799746 2.297684 4.631097 3.245390 6 7 8 6 Cl 0.000000 7 Br 3.812135 0.000000 8 Al 2.093864 2.274639 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 -0.000259 0.000583 1.627458 2 35 0 3.292248 -0.796657 0.000225 3 17 0 0.000098 -0.000559 -1.627114 4 17 0 1.747453 2.688844 -0.000562 5 13 0 1.504203 0.609248 -0.000080 6 17 0 -1.747619 -2.688689 0.000159 7 35 0 -3.292227 0.796502 -0.000140 8 13 0 -1.503831 -0.609066 -0.000071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238601 0.2263717 0.1891244 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 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 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 13 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 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 0.2518010000D+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 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 **** 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 0.1398310000D+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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 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 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 823.9684809903 Hartrees. Warning! Br atom 2 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= 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= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-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) = -2352.41629856 A.U. after 12 cycles NFock= 12 Conv=0.48D-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= 702 LenP2D= 4231. 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=31161987. 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= 9.62D+01 3.20D+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= 9.31D+00 8.52D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.78D-01 1.13D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 4.10D-03 1.18D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 6.29D-06 5.22D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 9.39D-09 2.31D-05. 8 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 9.96D-12 6.61D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.10D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 104.83 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 -- -101.59186-101.59181-101.53723-101.53717 -56.16350 Alpha occ. eigenvalues -- -56.16343 -9.52759 -9.52750 -9.47099 -9.47093 Alpha occ. eigenvalues -- -7.28557 -7.28551 -7.28469 -7.28463 -7.28125 Alpha occ. eigenvalues -- -7.28119 -7.23062 -7.23055 -7.22595 -7.22589 Alpha occ. eigenvalues -- -7.22574 -7.22567 -4.25133 -4.25127 -2.80533 Alpha occ. eigenvalues -- -2.80527 -2.80453 -2.80446 -2.80282 -2.80277 Alpha occ. eigenvalues -- -0.91068 -0.88778 -0.83726 -0.83552 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51124 -0.50847 -0.46394 -0.43352 Alpha occ. eigenvalues -- -0.42997 -0.41237 -0.40892 -0.40142 -0.38860 Alpha occ. eigenvalues -- -0.37180 -0.35662 -0.35271 -0.34931 -0.34823 Alpha occ. eigenvalues -- -0.32585 -0.32054 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06385 -0.04769 -0.03207 0.01407 0.01971 Alpha virt. eigenvalues -- 0.02806 0.03035 0.05057 0.08427 0.11544 Alpha virt. eigenvalues -- 0.13242 0.14618 0.15181 0.16957 0.18324 Alpha virt. eigenvalues -- 0.19616 0.27902 0.32944 0.33017 0.33247 Alpha virt. eigenvalues -- 0.33674 0.35195 0.37258 0.37424 0.37830 Alpha virt. eigenvalues -- 0.41233 0.43375 0.44135 0.47426 0.47873 Alpha virt. eigenvalues -- 0.49370 0.52522 0.53268 0.53314 0.53586 Alpha virt. eigenvalues -- 0.54343 0.55200 0.55377 0.58853 0.61792 Alpha virt. eigenvalues -- 0.61941 0.63476 0.63954 0.64567 0.64676 Alpha virt. eigenvalues -- 0.67049 0.68885 0.74318 0.79834 0.80541 Alpha virt. eigenvalues -- 0.81852 0.84457 0.84684 0.84805 0.85501 Alpha virt. eigenvalues -- 0.85656 0.86735 0.89814 0.95095 0.95468 Alpha virt. eigenvalues -- 0.96896 0.97993 1.05161 1.06563 1.09200 Alpha virt. eigenvalues -- 1.14466 1.25525 1.25846 19.29759 19.40991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.883947 -0.017983 -0.050044 -0.018520 0.199107 -0.018507 2 Br -0.017983 6.756241 -0.018002 -0.017318 0.448381 0.000001 3 Cl -0.050044 -0.018002 16.883532 -0.018515 0.199148 -0.018535 4 Cl -0.018520 -0.017318 -0.018515 16.823126 0.419846 -0.000003 5 Al 0.199107 0.448381 0.199148 0.419846 11.290972 -0.004646 6 Cl -0.018507 0.000001 -0.018535 -0.000003 -0.004646 16.823302 7 Br -0.018009 -0.000003 -0.017993 0.000001 -0.001674 -0.017339 8 Al 0.199174 -0.001671 0.199264 -0.004644 -0.044002 0.419823 7 8 1 Cl -0.018009 0.199174 2 Br -0.000003 -0.001671 3 Cl -0.017993 0.199264 4 Cl 0.000001 -0.004644 5 Al -0.001674 -0.044002 6 Cl -0.017339 0.419823 7 Br 6.756404 0.448381 8 Al 0.448381 11.291039 Mulliken charges: 1 1 Cl -0.159164 2 Br -0.149647 3 Cl -0.158854 4 Cl -0.183974 5 Al 0.492868 6 Cl -0.184097 7 Br -0.149769 8 Al 0.492637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.159164 2 Br -0.149647 3 Cl -0.158854 4 Cl -0.183974 5 Al 0.492868 6 Cl -0.184097 7 Br -0.149769 8 Al 0.492637 APT charges: 1 1 Cl -0.722362 2 Br -0.519448 3 Cl -0.722282 4 Cl -0.580717 5 Al 1.822619 6 Cl -0.580795 7 Br -0.519546 8 Al 1.822529 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.722362 2 Br -0.519448 3 Cl -0.722282 4 Cl -0.580717 5 Al 1.822619 6 Cl -0.580795 7 Br -0.519546 8 Al 1.822529 Electronic spatial extent (au): = 2636.8234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0049 Y= 0.0017 Z= -0.0016 Tot= 0.0054 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9605 YY= -114.5775 ZZ= -102.9049 XY= -0.3487 XZ= 0.0001 YZ= 0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4795 YY= -3.0965 ZZ= 8.5760 XY= -0.3487 XZ= 0.0001 YZ= 0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0413 YYY= 0.0069 ZZZ= -0.0051 XYY= 0.0124 XXY= 0.0011 XXZ= 0.0008 XZZ= 0.0041 YZZ= -0.0002 YYZ= 0.0021 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3052.0193 YYYY= -1434.0154 ZZZZ= -521.3752 XXXY= -194.1686 XXXZ= 0.0085 YYYX= -216.1952 YYYZ= 0.0214 ZZZX= 0.0114 ZZZY= 0.0257 XXYY= -743.5647 XXZZ= -568.9999 YYZZ= -325.7439 XXYZ= 0.0136 YYXZ= 0.0125 ZZXY= -54.2059 N-N= 8.239684809903D+02 E-N=-7.231365034150D+03 KE= 2.329924485359D+03 Exact polarizability: 124.313 -7.245 112.023 -0.001 -0.001 78.169 Approx polarizability: 156.633 -19.624 158.272 -0.002 0.001 111.060 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 --- -5.1102 0.0008 0.0030 0.0036 1.4834 2.0609 Low frequencies --- 18.1581 49.1067 73.0081 Diagonal vibrational polarizability: 97.9017713 72.3992546 41.2777621 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 -- 18.1579 49.1067 73.0081 Red. masses -- 43.7780 46.9383 52.2021 Frc consts -- 0.0085 0.0667 0.1639 IR Inten -- 0.4655 0.0687 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 -0.04 0.39 0.00 0.00 0.00 -0.17 0.00 0.00 -0.07 2 35 -0.21 -0.24 0.00 0.00 0.00 0.38 0.43 0.13 0.00 3 17 -0.04 0.39 0.00 0.00 0.00 -0.17 0.00 0.00 0.07 4 17 0.47 0.07 0.00 0.00 0.00 -0.55 0.45 -0.17 0.00 5 13 0.07 0.12 0.00 0.00 0.00 -0.16 0.19 -0.15 0.00 6 17 0.47 0.07 0.00 0.00 0.00 -0.55 -0.45 0.17 0.00 7 35 -0.21 -0.24 0.00 0.00 0.00 0.38 -0.43 -0.13 0.00 8 13 0.07 0.12 0.00 0.00 0.00 -0.16 -0.19 0.15 0.00 4 5 6 A A A Frequencies -- 105.1118 109.2734 117.2099 Red. masses -- 39.5395 36.5442 34.7085 Frc consts -- 0.2574 0.2571 0.2809 IR Inten -- 0.0000 0.0000 8.6591 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 -0.04 -0.33 0.56 0.00 0.00 0.00 -0.45 2 35 -0.21 0.15 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 3 17 0.00 0.00 0.04 0.33 -0.56 0.00 0.00 0.00 -0.45 4 17 0.54 0.22 0.00 0.00 0.00 0.22 0.00 0.00 0.41 5 13 -0.06 0.29 0.00 0.00 0.00 0.11 0.00 0.00 -0.33 6 17 -0.54 -0.22 0.00 0.00 0.00 -0.22 0.00 0.00 0.41 7 35 0.21 -0.15 0.00 0.00 0.00 0.14 0.00 0.00 0.13 8 13 0.06 -0.29 0.00 0.00 0.00 -0.11 0.00 0.00 -0.33 7 8 9 A A A Frequencies -- 119.8111 157.0604 159.5008 Red. masses -- 37.6705 31.2766 39.4049 Frc consts -- 0.3186 0.4546 0.5906 IR Inten -- 12.7416 0.0000 6.3801 Atom AN X Y Z X Y Z X Y Z 1 17 -0.32 -0.06 0.00 -0.32 -0.21 0.00 -0.28 0.49 0.00 2 35 0.04 0.22 0.00 0.00 0.00 -0.09 0.22 -0.09 0.00 3 17 -0.32 -0.06 0.00 0.32 0.21 0.00 -0.28 0.49 0.00 4 17 0.41 -0.28 0.00 0.00 0.00 -0.27 -0.25 -0.16 0.00 5 13 -0.25 -0.19 0.00 0.00 0.00 0.52 0.03 -0.18 0.00 6 17 0.42 -0.28 0.00 0.00 0.00 0.27 -0.25 -0.16 0.00 7 35 0.04 0.22 0.00 0.00 0.00 0.09 0.22 -0.09 0.00 8 13 -0.25 -0.19 0.00 0.00 0.00 -0.52 0.03 -0.18 0.00 10 11 12 A A A Frequencies -- 191.7739 263.7451 280.2532 Red. masses -- 36.5470 31.0288 37.8854 Frc consts -- 0.7919 1.2717 1.7532 IR Inten -- 0.0000 0.0030 28.5380 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 -0.27 0.47 0.19 0.00 0.45 0.24 0.00 2 35 0.13 -0.18 0.00 0.00 0.00 0.01 -0.16 0.13 0.00 3 17 0.00 0.00 0.27 -0.46 -0.19 0.00 0.46 0.25 0.00 4 17 -0.07 0.43 0.00 0.00 0.00 0.04 -0.07 -0.38 0.00 5 13 0.31 0.30 0.00 0.00 0.00 0.50 -0.03 -0.21 0.00 6 17 0.07 -0.43 0.00 0.00 0.00 -0.04 -0.07 -0.38 0.00 7 35 -0.13 0.18 0.00 0.00 0.00 -0.01 -0.16 0.13 0.00 8 13 -0.31 -0.30 0.00 0.00 0.00 -0.50 -0.03 -0.21 0.00 13 14 15 A A A Frequencies -- 307.8367 412.7414 421.3146 Red. masses -- 36.4782 29.3572 30.1817 Frc consts -- 2.0367 2.9466 3.1565 IR Inten -- 0.0001 149.0752 438.7401 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.63 0.00 0.00 0.38 0.20 0.06 0.00 2 35 0.12 -0.09 0.00 0.00 0.00 0.02 0.11 -0.09 0.00 3 17 0.00 0.00 -0.63 0.00 0.00 0.38 0.20 0.06 0.00 4 17 0.06 0.24 0.00 0.00 0.00 0.04 0.04 0.16 0.00 5 13 -0.10 0.11 0.00 0.00 0.00 -0.59 -0.64 -0.03 0.00 6 17 -0.06 -0.24 0.00 0.00 0.00 0.04 0.04 0.15 0.00 7 35 -0.12 0.09 0.00 0.00 0.00 0.02 0.11 -0.09 0.00 8 13 0.10 -0.11 0.00 0.00 0.00 -0.59 -0.64 -0.03 0.00 16 17 18 A A A Frequencies -- 459.3278 574.1605 578.9957 Red. masses -- 29.6271 29.3880 29.3560 Frc consts -- 3.6828 5.7080 5.7983 IR Inten -- 0.0027 0.0658 316.0211 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.19 0.00 0.00 0.03 0.00 0.02 0.00 2 35 -0.11 0.08 0.00 0.04 -0.04 0.00 -0.05 0.04 0.00 3 17 0.00 0.00 -0.19 0.00 0.00 -0.03 0.00 0.02 0.00 4 17 -0.04 -0.09 0.00 -0.04 -0.35 0.00 0.03 0.35 0.00 5 13 0.66 -0.03 0.00 -0.02 0.60 0.00 0.10 -0.61 0.00 6 17 0.04 0.09 0.00 0.04 0.36 0.00 0.03 0.34 0.00 7 35 0.11 -0.08 0.00 -0.04 0.04 0.00 -0.05 0.04 0.00 8 13 -0.66 0.03 0.00 0.02 -0.61 0.00 0.10 -0.60 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 35 and mass 78.91834 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 13 and mass 26.98154 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 13 and mass 26.98154 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2892.862077972.469009542.61408 X 0.99968 0.02523 -0.00002 Y -0.02523 0.99968 0.00006 Z 0.00002 -0.00006 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02994 0.01086 0.00908 Rotational constants (GHZ): 0.62386 0.22637 0.18912 Zero-point vibrational energy 26308.2 (Joules/Mol) 6.28781 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.13 70.65 105.04 151.23 157.22 (Kelvin) 168.64 172.38 225.97 229.49 275.92 379.47 403.22 442.91 593.84 606.18 660.87 826.09 833.04 Zero-point correction= 0.010020 (Hartree/Particle) Thermal correction to Energy= 0.022566 Thermal correction to Enthalpy= 0.023510 Thermal correction to Gibbs Free Energy= -0.034127 Sum of electronic and zero-point Energies= -2352.406278 Sum of electronic and thermal Energies= -2352.393732 Sum of electronic and thermal Enthalpies= -2352.392788 Sum of electronic and thermal Free Energies= -2352.450425 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.764 121.308 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.753 Vibrational 12.383 30.802 44.088 Vibration 1 0.593 1.986 6.826 Vibration 2 0.595 1.978 4.853 Vibration 3 0.599 1.967 4.071 Vibration 4 0.605 1.945 3.357 Vibration 5 0.606 1.942 3.282 Vibration 6 0.608 1.935 3.146 Vibration 7 0.609 1.933 3.103 Vibration 8 0.621 1.895 2.585 Vibration 9 0.621 1.892 2.556 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.739 1.637 Vibration 12 0.680 1.710 1.532 Vibration 13 0.698 1.659 1.374 Vibration 14 0.777 1.443 0.917 Vibration 15 0.784 1.424 0.888 Vibration 16 0.817 1.340 0.768 Vibration 17 0.930 1.087 0.496 Vibration 18 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.497999D+16 15.697229 36.144204 Total V=0 0.202405D+21 20.306222 46.756803 Vib (Bot) 0.361760D+01 0.558420 1.285811 Vib (Bot) 1 0.114087D+02 1.057238 2.434380 Vib (Bot) 2 0.421003D+01 0.624286 1.437471 Vib (Bot) 3 0.282376D+01 0.450827 1.038068 Vib (Bot) 4 0.195049D+01 0.290145 0.668083 Vib (Bot) 5 0.187459D+01 0.272907 0.628392 Vib (Bot) 6 0.174463D+01 0.241704 0.556544 Vib (Bot) 7 0.170574D+01 0.231913 0.533998 Vib (Bot) 8 0.128834D+01 0.110030 0.253352 Vib (Bot) 9 0.126768D+01 0.103011 0.237191 Vib (Bot) 10 0.104295D+01 0.018264 0.042054 Vib (Bot) 11 0.735073D+00 -0.133670 -0.307786 Vib (Bot) 12 0.685937D+00 -0.163716 -0.376969 Vib (Bot) 13 0.615033D+00 -0.211102 -0.486080 Vib (Bot) 14 0.427771D+00 -0.368789 -0.849168 Vib (Bot) 15 0.416347D+00 -0.380545 -0.876237 Vib (Bot) 16 0.370504D+00 -0.431208 -0.992892 Vib (Bot) 17 0.266950D+00 -0.573569 -1.320692 Vib (Bot) 18 0.263448D+00 -0.579305 -1.333898 Vib (V=0) 0.147033D+06 5.167414 11.898409 Vib (V=0) 1 0.119197D+02 1.076265 2.478192 Vib (V=0) 2 0.473962D+01 0.675744 1.555957 Vib (V=0) 3 0.336768D+01 0.527331 1.214224 Vib (V=0) 4 0.251356D+01 0.400289 0.921700 Vib (V=0) 5 0.244013D+01 0.387413 0.892051 Vib (V=0) 6 0.231487D+01 0.364526 0.839352 Vib (V=0) 7 0.227751D+01 0.357460 0.823083 Vib (V=0) 8 0.188196D+01 0.274610 0.632314 Vib (V=0) 9 0.186273D+01 0.270149 0.622041 Vib (V=0) 10 0.165661D+01 0.219220 0.504773 Vib (V=0) 11 0.138901D+01 0.142704 0.328589 Vib (V=0) 12 0.134883D+01 0.129957 0.299236 Vib (V=0) 13 0.129263D+01 0.111475 0.256680 Vib (V=0) 14 0.115802D+01 0.063715 0.146710 Vib (V=0) 15 0.115065D+01 0.060943 0.140326 Vib (V=0) 16 0.112231D+01 0.050114 0.115391 Vib (V=0) 17 0.106680D+01 0.028083 0.064664 Vib (V=0) 18 0.106516D+01 0.027415 0.063124 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.531056D+07 6.725140 15.485208 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000034249 0.000002715 -0.000037258 2 35 0.000005331 0.000001315 0.000002404 3 17 0.000031774 0.000020451 -0.000042744 4 17 0.000007123 -0.000001999 -0.000002903 5 13 -0.000055677 0.000006878 0.000037504 6 17 0.000004951 0.000016264 0.000003766 7 35 0.000001758 0.000002320 -0.000005878 8 13 -0.000029509 -0.000047943 0.000045107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055677 RMS 0.000025841 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 --- 0.00059 0.00477 0.01081 0.01691 0.01729 Eigenvalues --- 0.01925 0.02250 0.02978 0.03864 0.05394 Eigenvalues --- 0.08355 0.11774 0.13760 0.19219 0.23292 Eigenvalues --- 0.26919 0.38048 0.38862 Angle between quadratic step and forces= 54.85 degrees. Linear search not attempted -- first point. TrRot= 0.000013 -0.000015 0.000007 -0.000001 0.000010 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00049 0.00003 0.00000 0.00031 0.00036 -0.00013 Y1 0.00110 0.00000 0.00000 -0.00039 -0.00041 0.00069 Z1 3.07545 -0.00004 0.00000 -0.00033 -0.00032 3.07513 X2 6.22145 0.00001 0.00000 -0.00036 -0.00035 6.22109 Y2 -1.50546 0.00000 0.00000 0.00027 0.00025 -1.50521 Z2 0.00043 0.00000 0.00000 0.00021 0.00015 0.00057 X3 0.00019 0.00003 0.00000 -0.00001 -0.00003 0.00016 Y3 -0.00106 0.00002 0.00000 0.00048 0.00047 -0.00059 Z3 -3.07480 -0.00004 0.00000 -0.00039 -0.00039 -3.07519 X4 3.30221 0.00001 0.00000 0.00050 0.00051 3.30272 Y4 5.08118 0.00000 0.00000 0.00012 0.00010 5.08128 Z4 -0.00106 0.00000 0.00000 0.00015 0.00013 -0.00094 X5 2.84253 -0.00006 0.00000 -0.00054 -0.00052 2.84201 Y5 1.15131 0.00001 0.00000 0.00025 0.00023 1.15154 Z5 -0.00015 0.00004 0.00000 0.00004 0.00002 -0.00014 X6 -3.30252 0.00000 0.00000 -0.00017 -0.00016 -3.30268 Y6 -5.08089 0.00002 0.00000 -0.00029 -0.00030 -5.08119 Z6 0.00030 0.00000 0.00000 0.00053 0.00058 0.00088 X7 -6.22141 0.00000 0.00000 0.00032 0.00034 -6.22107 Y7 1.50517 0.00000 0.00000 0.00014 0.00013 1.50531 Z7 -0.00026 -0.00001 0.00000 -0.00044 -0.00037 -0.00063 X8 -2.84183 -0.00003 0.00000 -0.00016 -0.00015 -2.84198 Y8 -1.15097 -0.00005 0.00000 -0.00047 -0.00048 -1.15144 Z8 -0.00013 0.00005 0.00000 0.00017 0.00021 0.00008 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000575 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-5.888915D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu May 3 17:37:17 2018.