Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6712. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dav16\2ND YEAR\Summer\computational labs\molecular mod elling lab\start again\mini project\ISO2_AL2BR2CL4_FREQ1.chk Default route: MaxDisk=10GB ------------------------------------------------------ # freq b3lyp/gen geom=connectivity pseudo=read gfinput ------------------------------------------------------ 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 AL2BR2CL4 Frequency ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -0.00003 0.00014 1.62732 Cl 0. 0.00016 -1.62733 Br -3.29236 0.79677 0. Br 3.2922 -0.79696 0.00001 Cl 1.74859 2.68859 0.00002 Cl -1.74824 -2.68855 -0.00001 Al 1.5042 0.60909 -0.00003 Al -1.50416 -0.60902 0.00003 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 -0.000034 0.000138 1.627316 2 17 0 -0.000003 0.000159 -1.627327 3 35 0 -3.292362 0.796767 -0.000003 4 35 0 3.292195 -0.796957 0.000007 5 17 0 1.748593 2.688586 0.000016 6 17 0 -1.748241 -2.688549 -0.000012 7 13 0 1.504201 0.609092 -0.000027 8 13 0 -1.504163 -0.609019 0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.254643 0.000000 3 Br 3.757953 3.757978 0.000000 4 Br 3.757960 3.757949 6.774684 0.000000 5 Cl 3.596325 3.596314 5.384255 3.812049 0.000000 6 Cl 3.596312 3.596337 3.812052 5.383690 6.414158 7 Al 2.298215 2.298159 4.800233 2.274620 2.093806 8 Al 2.298160 2.298235 2.274619 4.800039 4.631913 6 7 8 6 Cl 0.000000 7 Al 4.631718 0.000000 8 Al 2.093805 3.245620 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 0.000034 0.000138 -1.627316 2 17 0 0.000003 0.000159 1.627327 3 35 0 3.292362 0.796767 0.000003 4 35 0 -3.292195 -0.796957 -0.000007 5 17 0 -1.748593 2.688586 -0.000016 6 17 0 1.748241 -2.688549 0.000012 7 13 0 -1.504201 0.609092 0.000027 8 13 0 1.504163 -0.609019 -0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238623 0.2263419 0.1891050 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 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 13 No pseudopotential on this center. 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 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 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 **** 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 823.9308233637 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= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-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=31230353. 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) = -2352.41629858 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= 4.11D-03 1.19D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 6.30D-06 5.23D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 9.41D-09 2.31D-05. 8 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.00D-11 6.62D-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= 8.88D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 104.84 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 -- -101.59185-101.59183-101.53721-101.53720 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52757 -9.52752 -9.47098 -9.47096 Alpha occ. eigenvalues -- -7.28555 -7.28553 -7.28467 -7.28466 -7.28124 Alpha occ. eigenvalues -- -7.28121 -7.23059 -7.23059 -7.22593 -7.22593 Alpha occ. eigenvalues -- -7.22572 -7.22571 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91067 -0.88777 -0.83727 -0.83553 -0.78031 Alpha occ. eigenvalues -- -0.77931 -0.51123 -0.50846 -0.46393 -0.43351 Alpha occ. eigenvalues -- -0.42998 -0.41236 -0.40893 -0.40142 -0.38860 Alpha occ. eigenvalues -- -0.37180 -0.35663 -0.35271 -0.34931 -0.34824 Alpha occ. eigenvalues -- -0.32584 -0.32054 -0.32036 -0.31845 Alpha virt. eigenvalues -- -0.06387 -0.04771 -0.03208 0.01409 0.01972 Alpha virt. eigenvalues -- 0.02805 0.03032 0.05054 0.08427 0.11545 Alpha virt. eigenvalues -- 0.13242 0.14617 0.15182 0.16957 0.18324 Alpha virt. eigenvalues -- 0.19617 0.27904 0.32944 0.33016 0.33247 Alpha virt. eigenvalues -- 0.33675 0.35195 0.37259 0.37424 0.37830 Alpha virt. eigenvalues -- 0.41234 0.43372 0.44137 0.47425 0.47875 Alpha virt. eigenvalues -- 0.49368 0.52524 0.53265 0.53312 0.53586 Alpha virt. eigenvalues -- 0.54345 0.55202 0.55375 0.58855 0.61795 Alpha virt. eigenvalues -- 0.61940 0.63472 0.63953 0.64569 0.64679 Alpha virt. eigenvalues -- 0.67040 0.68881 0.74315 0.79834 0.80540 Alpha virt. eigenvalues -- 0.81851 0.84457 0.84683 0.84805 0.85500 Alpha virt. eigenvalues -- 0.85654 0.86735 0.89811 0.95095 0.95467 Alpha virt. eigenvalues -- 0.96893 0.97992 1.05159 1.06559 1.09195 Alpha virt. eigenvalues -- 1.14459 1.25523 1.25844 19.29754 19.40982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.883847 -0.050041 -0.017994 -0.017993 -0.018506 -0.018506 2 Cl -0.050041 16.883858 -0.017992 -0.017994 -0.018506 -0.018505 3 Br -0.017994 -0.017992 6.756339 -0.000003 0.000001 -0.017342 4 Br -0.017993 -0.017994 -0.000003 6.756347 -0.017342 0.000001 5 Cl -0.018506 -0.018506 0.000001 -0.017342 16.823174 -0.000003 6 Cl -0.018506 -0.018505 -0.017342 0.000001 -0.000003 16.823173 7 Al 0.199137 0.199162 -0.001675 0.448377 0.419836 -0.004645 8 Al 0.199159 0.199132 0.448380 -0.001673 -0.004645 0.419834 7 8 1 Cl 0.199137 0.199159 2 Cl 0.199162 0.199132 3 Br -0.001675 0.448380 4 Br 0.448377 -0.001673 5 Cl 0.419836 -0.004645 6 Cl -0.004645 0.419834 7 Al 11.290970 -0.043991 8 Al -0.043991 11.290968 Mulliken charges: 1 1 Cl -0.159104 2 Cl -0.159113 3 Br -0.149715 4 Br -0.149719 5 Cl -0.184009 6 Cl -0.184007 7 Al 0.492831 8 Al 0.492836 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.159104 2 Cl -0.159113 3 Br -0.149715 4 Br -0.149719 5 Cl -0.184009 6 Cl -0.184007 7 Al 0.492831 8 Al 0.492836 APT charges: 1 1 Cl -0.722363 2 Cl -0.722365 3 Br -0.519508 4 Br -0.519507 5 Cl -0.580757 6 Cl -0.580750 7 Al 1.822625 8 Al 1.822625 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.722363 2 Cl -0.722365 3 Br -0.519508 4 Br -0.519507 5 Cl -0.580757 6 Cl -0.580750 7 Al 1.822625 8 Al 1.822625 Electronic spatial extent (au): = 2637.1553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9656 YY= -114.5755 ZZ= -102.9063 XY= 0.3488 XZ= -0.0003 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4831 YY= -3.0930 ZZ= 8.5762 XY= 0.3488 XZ= -0.0003 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0058 YYY= -0.0076 ZZZ= -0.0003 XYY= 0.0034 XXY= -0.0030 XXZ= 0.0000 XZZ= 0.0020 YZZ= -0.0019 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3052.6602 YYYY= -1433.8879 ZZZZ= -521.4019 XXXY= 194.2310 XXXZ= 0.0004 YYYX= 216.2359 YYYZ= -0.0002 ZZZX= 0.0010 ZZZY= 0.0003 XXYY= -743.6557 XXZZ= -569.1012 YYZZ= -325.7313 XXYZ= 0.0011 YYXZ= 0.0004 ZZXY= 54.2260 N-N= 8.239308233637D+02 E-N=-7.231289152105D+03 KE= 2.329924121005D+03 Exact polarizability: 124.323 7.236 112.023 0.000 0.000 78.171 Approx polarizability: 156.642 19.607 158.272 0.001 0.000 111.064 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 --- -4.9721 0.0023 0.0023 0.0027 1.6380 2.3324 Low frequencies --- 18.1768 49.0937 73.0114 Diagonal vibrational polarizability: 97.9251888 72.3735056 41.2834036 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 -- 18.1768 49.0937 73.0113 Red. masses -- 43.7778 46.9370 52.2050 Frc consts -- 0.0085 0.0667 0.1640 IR Inten -- 0.4662 0.0685 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 17 0.04 0.39 0.00 0.00 0.00 -0.17 0.00 0.00 -0.07 3 35 0.21 -0.24 0.00 0.00 0.00 0.38 0.43 -0.13 0.00 4 35 0.21 -0.24 0.00 0.00 0.00 0.38 -0.43 0.13 0.00 5 17 -0.47 0.07 0.00 0.00 0.00 -0.55 -0.45 -0.17 0.00 6 17 -0.47 0.07 0.00 0.00 0.00 -0.55 0.45 0.17 0.00 7 13 -0.07 0.12 0.00 0.00 0.00 -0.16 -0.19 -0.15 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 -- 105.1045 109.2682 117.1945 Red. masses -- 39.5390 36.5443 34.7094 Frc consts -- 0.2573 0.2571 0.2809 IR Inten -- 0.0000 0.0000 8.6556 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 17 0.00 0.00 0.04 0.33 0.56 0.00 0.00 0.00 -0.45 3 35 0.21 0.15 0.00 0.00 0.00 0.14 0.00 0.00 0.13 4 35 -0.21 -0.15 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 5 17 0.54 -0.22 0.00 0.00 0.00 0.22 0.00 0.00 0.41 6 17 -0.54 0.22 0.00 0.00 0.00 -0.22 0.00 0.00 0.41 7 13 -0.06 -0.29 0.00 0.00 0.00 0.11 0.00 0.00 -0.33 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 -- 119.8174 157.0610 159.4953 Red. masses -- 37.6718 31.2754 39.4044 Frc consts -- 0.3186 0.4546 0.5906 IR Inten -- 12.7393 0.0000 6.3779 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 17 0.32 -0.06 0.00 -0.32 0.21 0.00 0.28 0.49 0.00 3 35 -0.04 0.22 0.00 0.00 0.00 -0.09 -0.22 -0.09 0.00 4 35 -0.04 0.22 0.00 0.00 0.00 0.09 -0.22 -0.09 0.00 5 17 -0.42 -0.28 0.00 0.00 0.00 0.27 0.25 -0.16 0.00 6 17 -0.42 -0.28 0.00 0.00 0.00 -0.27 0.25 -0.16 0.00 7 13 0.25 -0.19 0.00 0.00 0.00 -0.52 -0.03 -0.18 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 -- 191.7634 263.6324 280.2135 Red. masses -- 36.5464 31.0297 37.8835 Frc consts -- 0.7918 1.2706 1.7526 IR Inten -- 0.0000 0.0000 28.6016 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 -0.27 -0.46 0.19 0.00 0.45 -0.25 0.00 2 17 0.00 0.00 0.27 0.46 -0.19 0.00 0.45 -0.25 0.00 3 35 -0.13 -0.18 0.00 0.00 0.00 0.01 -0.16 -0.13 0.00 4 35 0.13 0.18 0.00 0.00 0.00 -0.01 -0.16 -0.13 0.00 5 17 -0.07 -0.43 0.00 0.00 0.00 -0.04 -0.07 0.38 0.00 6 17 0.07 0.43 0.00 0.00 0.00 0.04 -0.07 0.38 0.00 7 13 0.31 -0.30 0.00 0.00 0.00 -0.50 -0.04 0.21 0.00 8 13 -0.31 0.30 0.00 0.00 0.00 0.50 -0.04 0.21 0.00 13 14 15 A A A Frequencies -- 307.8009 412.6653 421.2942 Red. masses -- 36.4773 29.3570 30.1827 Frc consts -- 2.0362 2.9455 3.1563 IR Inten -- 0.0000 149.0800 438.7484 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 17 0.00 0.00 -0.63 0.00 0.00 0.38 0.20 -0.06 0.00 3 35 -0.12 -0.09 0.00 0.00 0.00 0.02 0.11 0.09 0.00 4 35 0.12 0.09 0.00 0.00 0.00 0.02 0.11 0.09 0.00 5 17 0.06 -0.24 0.00 0.00 0.00 0.04 0.04 -0.15 0.00 6 17 -0.06 0.24 0.00 0.00 0.00 0.04 0.04 -0.15 0.00 7 13 -0.10 -0.11 0.00 0.00 0.00 -0.59 -0.64 0.02 0.00 8 13 0.10 0.11 0.00 0.00 0.00 -0.59 -0.64 0.02 0.00 16 17 18 A A A Frequencies -- 459.2885 574.1650 578.9892 Red. masses -- 29.6278 29.3880 29.3561 Frc consts -- 3.6823 5.7081 5.7981 IR Inten -- 0.0000 0.0000 316.0911 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 17 0.00 0.00 -0.19 0.00 0.00 0.03 0.00 0.02 0.00 3 35 0.11 0.08 0.00 0.04 0.04 0.00 0.05 0.04 0.00 4 35 -0.11 -0.08 0.00 -0.04 -0.04 0.00 0.05 0.04 0.00 5 17 -0.04 0.09 0.00 0.04 -0.36 0.00 -0.03 0.34 0.00 6 17 0.04 -0.09 0.00 -0.04 0.36 0.00 -0.03 0.34 0.00 7 13 0.66 0.03 0.00 0.02 0.60 0.00 -0.10 -0.60 0.00 8 13 -0.66 -0.03 0.00 -0.02 -0.60 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 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 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 13 and mass 26.98154 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 -- 2892.851677973.516579543.59367 X 0.99968 -0.02523 0.00000 Y 0.02523 0.99968 0.00000 Z 0.00000 0.00000 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 0.22634 0.18910 Zero-point vibrational energy 26306.1 (Joules/Mol) 6.28731 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.15 70.63 105.05 151.22 157.21 (Kelvin) 168.62 172.39 225.98 229.48 275.90 379.31 403.16 442.86 593.73 606.15 660.81 826.09 833.04 Zero-point correction= 0.010019 (Hartree/Particle) Thermal correction to Energy= 0.022566 Thermal correction to Enthalpy= 0.023510 Thermal correction to Gibbs Free Energy= -0.034128 Sum of electronic and zero-point Energies= -2352.406279 Sum of electronic and thermal Energies= -2352.393733 Sum of electronic and thermal Enthalpies= -2352.392788 Sum of electronic and thermal Free Energies= -2352.450426 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.160 36.765 121.309 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.753 Vibrational 12.383 30.803 44.089 Vibration 1 0.593 1.986 6.824 Vibration 2 0.595 1.978 4.854 Vibration 3 0.599 1.967 4.070 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 1.740 1.638 Vibration 12 0.680 1.710 1.532 Vibration 13 0.698 1.659 1.374 Vibration 14 0.776 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 0.498398D+16 15.697576 36.145006 Total V=0 0.202394D+21 20.306199 46.756750 Vib (Bot) 0.362008D+01 0.558718 1.286496 Vib (Bot) 1 0.113969D+02 1.056786 2.433340 Vib (Bot) 2 0.421116D+01 0.624401 1.437737 Vib (Bot) 3 0.282363D+01 0.450808 1.038023 Vib (Bot) 4 0.195063D+01 0.290176 0.668154 Vib (Bot) 5 0.187469D+01 0.272928 0.628441 Vib (Bot) 6 0.174487D+01 0.241762 0.556679 Vib (Bot) 7 0.170565D+01 0.231889 0.533945 Vib (Bot) 8 0.128833D+01 0.110028 0.253348 Vib (Bot) 9 0.126773D+01 0.103027 0.237228 Vib (Bot) 10 0.104301D+01 0.018289 0.042113 Vib (Bot) 11 0.735429D+00 -0.133460 -0.307302 Vib (Bot) 12 0.686049D+00 -0.163645 -0.376806 Vib (Bot) 13 0.615117D+00 -0.211042 -0.485943 Vib (Bot) 14 0.427874D+00 -0.368684 -0.848927 Vib (Bot) 15 0.416373D+00 -0.380517 -0.876173 Vib (Bot) 16 0.370547D+00 -0.431156 -0.992774 Vib (Bot) 17 0.266947D+00 -0.573575 -1.320705 Vib (Bot) 18 0.263453D+00 -0.579297 -1.333881 Vib (V=0) 0.147008D+06 5.167341 11.898241 Vib (V=0) 1 0.119078D+02 1.075833 2.477198 Vib (V=0) 2 0.474073D+01 0.675846 1.556192 Vib (V=0) 3 0.336756D+01 0.527315 1.214187 Vib (V=0) 4 0.251370D+01 0.400313 0.921754 Vib (V=0) 5 0.244022D+01 0.387429 0.892087 Vib (V=0) 6 0.231509D+01 0.364568 0.839450 Vib (V=0) 7 0.227742D+01 0.357444 0.823044 Vib (V=0) 8 0.188195D+01 0.274609 0.632311 Vib (V=0) 9 0.186277D+01 0.270159 0.622064 Vib (V=0) 10 0.165666D+01 0.219235 0.504807 Vib (V=0) 11 0.138930D+01 0.142796 0.328800 Vib (V=0) 12 0.134892D+01 0.129986 0.299303 Vib (V=0) 13 0.129270D+01 0.111497 0.256731 Vib (V=0) 14 0.115809D+01 0.063741 0.146768 Vib (V=0) 15 0.115067D+01 0.060949 0.140341 Vib (V=0) 16 0.112234D+01 0.050124 0.115415 Vib (V=0) 17 0.106680D+01 0.028082 0.064662 Vib (V=0) 18 0.106516D+01 0.027415 0.063126 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.531117D+07 6.725190 15.485323 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000002263 0.000000466 -0.000020593 2 17 -0.000003857 -0.000002015 0.000022683 3 35 0.000003597 0.000003791 0.000000032 4 35 -0.000003507 -0.000003653 -0.000000026 5 17 -0.000010140 -0.000006990 -0.000000028 6 17 0.000009962 0.000007042 0.000000034 7 13 -0.000020703 0.000012214 0.000002348 8 13 0.000022385 -0.000010855 -0.000004449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022683 RMS 0.000010284 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 0.00476 0.01081 0.01691 0.01729 Eigenvalues --- 0.01924 0.02250 0.02978 0.03864 0.05393 Eigenvalues --- 0.08348 0.11770 0.13756 0.19212 0.23292 Eigenvalues --- 0.26917 0.38048 0.38861 Angle between quadratic step and forces= 64.91 degrees. Linear search not attempted -- first point. TrRot= -0.000021 -0.000023 0.000000 0.000008 0.000000 0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00006 0.00000 0.00000 0.00013 0.00011 0.00004 Y1 0.00026 0.00000 0.00000 -0.00020 -0.00022 0.00004 Z1 3.07518 -0.00002 0.00000 -0.00002 -0.00002 3.07516 X2 -0.00001 0.00000 0.00000 0.00007 0.00005 0.00005 Y2 0.00030 0.00000 0.00000 -0.00022 -0.00024 0.00006 Z2 -3.07520 0.00002 0.00000 0.00004 0.00004 -3.07516 X3 -6.22166 0.00000 0.00000 0.00091 0.00086 -6.22080 Y3 1.50567 0.00000 0.00000 0.00075 0.00063 1.50630 Z3 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X4 6.22135 0.00000 0.00000 -0.00047 -0.00046 6.22088 Y4 -1.50603 0.00000 0.00000 -0.00025 -0.00017 -1.50620 Z4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X5 3.30436 -0.00001 0.00000 -0.00070 -0.00081 3.30355 Y5 5.08069 -0.00001 0.00000 0.00004 0.00007 5.08076 Z5 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 X6 -3.30370 0.00001 0.00000 0.00017 0.00023 -3.30346 Y6 -5.08062 0.00001 0.00000 0.00004 -0.00004 -5.08066 Z6 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 X7 2.84253 -0.00002 0.00000 -0.00027 -0.00031 2.84222 Y7 1.15102 0.00001 0.00000 0.00005 0.00008 1.15109 Z7 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 X8 -2.84246 0.00002 0.00000 0.00033 0.00032 -2.84213 Y8 -1.15088 -0.00001 0.00000 -0.00004 -0.00011 -1.15099 Z8 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000863 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-1.871894D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-149|Freq|RB3LYP|Gen|Al2Br2Cl4|DAV16|13-May- 2018|0||# freq b3lyp/gen geom=connectivity pseudo=read gfinput||Isomer 2 AL2BR2CL4 Frequency||0,1|Cl,-0.000034,0.000138,1.627316|Cl,-0.00000 3,0.000159,-1.627327|Br,-3.292362,0.796767,-0.000003|Br,3.292195,-0.79 6957,0.000007|Cl,1.748593,2.688586,0.000016|Cl,-1.748241,-2.688549,-0. 000012|Al,1.504201,0.609092,-0.000027|Al,-1.504163,-0.609019,0.000029| |Version=EM64W-G09RevD.01|State=1-A|HF=-2352.4162986|RMSD=4.778e-009|R MSF=1.028e-005|ZeroPoint=0.0100195|Thermal=0.0225659|Dipole=-0.0000681 ,0.0000751,0.000015|DipoleDeriv=-1.0697347,-0.2348454,0.0000123,-0.271 4396,-0.3950508,-0.0000328,0.0000186,-0.0000299,-0.7023028,-1.0697319, -0.2348437,-0.0000125,-0.2714379,-0.3950526,0.0000361,-0.000013,0.0000 342,-0.7023101,-0.7483854,0.2155016,-0.0000023,0.2962694,-0.5208506,0. 000002,-0.000006,0.0000043,-0.2892885,-0.7483091,0.2155164,-0.0000036, 0.296296,-0.5209223,0.0000027,-0.0000074,0.0000046,-0.2892904,-0.43418 35,-0.0574187,-0.0000011,-0.1476862,-0.9960622,-0.0000078,-0.000003,-0 .0000131,-0.3120239,-0.4341601,-0.0573281,-0.0000007,-0.1476071,-0.996 0665,-0.0000063,-0.0000022,-0.0000118,-0.3120227,2.2522479,0.0767178,0 .0000052,0.1227832,1.9120078,0.0000037,0.0000082,0.0000065,1.3036188,2 .2522569,0.0767002,0.0000026,0.1228222,1.9119971,0.0000025,0.0000047,0 .0000052,1.3036196|Polar=124.322851,-7.2358894,112.0234676,0.000218,0. 0000106,78.1712923|PG=C01 [X(Al2Br2Cl4)]|NImag=0||0.06227252,0.0190263 5,0.02454519,0.00000662,0.00000894,0.10631774,0.00722618,0.00133074,0. 00000053,0.06226970,0.00133074,0.00440716,-0.00000002,0.01902499,0.024 54511,0.00000030,0.00000048,-0.02065697,0.00001444,-0.00000082,0.10631 517,-0.00644772,0.00149829,-0.00208742,-0.00644763,0.00149797,0.002087 42,0.08913723,0.00122143,0.00160649,-0.00018852,0.00122144,0.00160641, 0.00018841,-0.06245679,0.05739036,-0.00542706,0.00057526,0.00089795,0. 00542679,-0.00057512,0.00089789,0.00000157,-0.00000103,0.00667102,-0.0 0644738,0.00149903,0.00208768,-0.00644730,0.00149930,-0.00208774,-0.00 079086,0.00019022,-0.00000001,0.08911865,0.00122267,0.00160628,0.00018 818,0.00122267,0.00160635,-0.00018825,0.00019037,0.00014600,0.,-0.0624 6117,0.05740835,0.00542678,-0.00057566,0.00089773,-0.00542702,0.000575 80,0.00089772,0.,0.,0.00053416,0.00000161,-0.00000109,0.00667113,-0.00 130715,-0.00472685,0.00191131,-0.00130693,-0.00472702,-0.00191146,-0.0 0039614,-0.00005275,0.,0.00060566,0.00509458,0.00000002,0.01317961,-0. 00438790,-0.00401312,0.00161058,-0.00438771,-0.00401313,-0.00161062,-0 .00098305,0.00072704,-0.00000001,0.00154104,-0.00562727,-0.00000007,0. 01994700,0.17070350,0.00390552,0.00471062,0.00102239,-0.00390563,-0.00 471096,0.00102232,-0.00000001,0.,0.00047618,-0.00000002,0.,0.00251306, 0.00000056,0.00000334,0.00794305,-0.00130561,-0.00472658,-0.00191137,- 0.00130576,-0.00472628,0.00191124,0.00060465,0.00509544,0.00000002,-0. 00039608,-0.00005291,0.,-0.00018102,-0.00061938,-0.00000001,0.01317385 ,-0.00438759,-0.00401423,-0.00161092,-0.00438770,-0.00401410,0.0016109 5,0.00154191,-0.00562625,-0.00000006,-0.00098308,0.00072736,-0.0000000 1,-0.00061956,-0.00052022,0.,0.01992324,0.17071051,-0.00390511,-0.0047 1123,0.00102217,0.00390496,0.00471086,0.00102217,-0.00000002,0.,0.0025 1305,-0.00000001,0.,0.00047615,-0.00000002,0.,0.00068544,0.00000058,0. 00000324,0.00794308,-0.02699209,-0.00694747,0.02264104,-0.02700056,-0. 00695074,-0.02265018,0.00301948,-0.00070599,0.00000001,-0.07866198,0.0 5549023,-0.00000140,-0.01218422,-0.01497702,-0.00000044,0.00158963,0.0 0386787,0.00000005,0.15931897,-0.00701021,-0.01206729,0.00922973,-0.00 701360,-0.01206858,-0.00923326,0.00173806,-0.00153340,0.00000004,0.056 97625,-0.05433285,0.00000101,-0.01618069,-0.15727934,-0.00000301,0.001 26522,0.00002201,0.,-0.01992767,0.23557865,0.01328935,0.00529779,-0.04 474620,-0.01329839,-0.00530124,-0.04475531,0.00000002,0.,-0.00398639,- 0.00000157,0.00000115,-0.00800372,-0.00000047,-0.00000327,-0.00905980, 0.00000002,0.00000003,-0.00460248,0.00001077,0.00000551,0.07888707,-0. 02699875,-0.00695349,-0.02264840,-0.02698770,-0.00694896,0.02263598,-0 .07867901,0.05548700,-0.00000132,0.00301931,-0.00070643,0.,0.00159017, 0.00386703,0.00000003,-0.01217964,-0.01495508,-0.00000044,-0.01908924, -0.00984735,0.00000026,0.15932486,-0.00701549,-0.01207048,-0.00923797, -0.00701083,-0.01206923,0.00923311,0.05697326,-0.05431666,0.00000093,0 .00173843,-0.00153422,0.00000002,0.00126529,0.00002254,0.,-0.01615874, -0.15728509,-0.00000286,-0.00984921,0.00168081,0.00000003,-0.01994272, 0.23557234,-0.01329641,-0.00530620,-0.04475480,0.01328430,0.00530151,- 0.04474298,-0.00000156,0.00000112,-0.00800385,0.00000006,0.,-0.0039862 3,0.00000005,0.00000006,-0.00460264,-0.00000048,-0.00000322,-0.0090595 8,0.00000015,-0.00000001,0.03626684,0.00001387,0.00000673,0.07888324|| -0.00000226,-0.00000047,0.00002059,0.00000386,0.00000201,-0.00002268,- 0.00000360,-0.00000379,-0.00000003,0.00000351,0.00000365,0.00000003,0. 00001014,0.00000699,0.00000003,-0.00000996,-0.00000704,-0.00000003,0.0 0002070,-0.00001221,-0.00000235,-0.00002239,0.00001085,0.00000445|||@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun May 13 16:52:04 2018.