Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10047569/Gau-1554.inp" -scrdir="/home/scan-user-1/run/10047569/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1555. 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 17-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1695244.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.73344 0.00006 0.00006 Al 1.73369 0.00012 0.00006 Br -0.00015 0.00725 -1.78655 Br 0.0003 -0.00699 1.78666 Cl -2.75259 -1.82858 -0.00705 Cl -2.75276 1.82857 0.00719 Cl 2.753 1.8286 0.00697 Cl 2.75185 -1.82927 -0.00743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733437 0.000064 0.000060 2 13 0 1.733692 0.000118 0.000061 3 35 0 -0.000149 0.007250 -1.786550 4 35 0 0.000297 -0.006987 1.786663 5 17 0 -2.752590 -1.828577 -0.007049 6 17 0 -2.752764 1.828574 0.007185 7 17 0 2.753003 1.828597 0.006970 8 17 0 2.751850 -1.829274 -0.007431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467129 0.000000 3 Br 2.489240 2.489625 0.000000 4 Br 2.489545 2.489308 3.573241 0.000000 5 Cl 2.093478 4.844678 3.756703 3.756858 0.000000 6 Cl 2.093449 4.844749 3.756540 3.757016 3.657179 7 Cl 4.844763 2.093413 3.756842 3.756869 6.609589 8 Cl 4.844000 2.093652 3.756539 3.756401 5.504440 6 7 8 6 Cl 0.000000 7 Cl 5.505767 0.000000 8 Cl 6.609148 3.657900 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733437 -0.000064 0.000060 2 13 0 -1.733692 -0.000118 0.000061 3 35 0 0.000149 -0.007250 -1.786550 4 35 0 -0.000297 0.006987 1.786663 5 17 0 2.752590 1.828577 -0.007049 6 17 0 2.752764 -1.828574 0.007185 7 17 0 -2.753003 -1.828597 0.006970 8 17 0 -2.751850 1.829274 -0.007431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201428 0.2990863 0.2928441 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 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 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 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 0.2518010000D+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 750.0002737559 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) = -2352.40630795 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 8.10D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 9.50D-02 9.83D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 1.09D-03 8.31D-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 1.43D-05. 6 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 3.44D-12 4.27D-07. 2 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 4.69D-15 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 151 with 27 vectors. Isotropic polarizability for W= 0.000000 107.07 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 -- -101.53738-101.53734-101.53733-101.53733 -56.15909 Alpha occ. eigenvalues -- -56.15906 -9.47116 -9.47112 -9.47110 -9.47108 Alpha occ. eigenvalues -- -7.23080 -7.23076 -7.23075 -7.23074 -7.22609 Alpha occ. eigenvalues -- -7.22605 -7.22604 -7.22603 -7.22590 -7.22586 Alpha occ. eigenvalues -- -7.22585 -7.22584 -4.24817 -4.24814 -2.80228 Alpha occ. eigenvalues -- -2.80225 -2.80145 -2.80142 -2.79927 -2.79925 Alpha occ. eigenvalues -- -0.85443 -0.84201 -0.83147 -0.83134 -0.83025 Alpha occ. eigenvalues -- -0.82359 -0.49395 -0.48451 -0.43058 -0.42575 Alpha occ. eigenvalues -- -0.41811 -0.40559 -0.40316 -0.38052 -0.37061 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06869 -0.06250 -0.03020 0.01474 0.01665 Alpha virt. eigenvalues -- 0.02756 0.02919 0.04712 0.08944 0.11973 Alpha virt. eigenvalues -- 0.13534 0.14950 0.16250 0.17930 0.18187 Alpha virt. eigenvalues -- 0.21436 0.32017 0.32840 0.32973 0.33801 Alpha virt. eigenvalues -- 0.34029 0.34116 0.34780 0.41246 0.43199 Alpha virt. eigenvalues -- 0.43428 0.43576 0.45083 0.45511 0.46127 Alpha virt. eigenvalues -- 0.48468 0.50125 0.50684 0.53933 0.55138 Alpha virt. eigenvalues -- 0.55989 0.57298 0.59704 0.60594 0.61070 Alpha virt. eigenvalues -- 0.61896 0.62569 0.62889 0.64002 0.67433 Alpha virt. eigenvalues -- 0.68127 0.68424 0.79572 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86535 0.89332 0.90274 0.91714 0.92674 Alpha virt. eigenvalues -- 0.94961 0.95379 0.98986 1.01983 1.20463 Alpha virt. eigenvalues -- 1.21256 1.27166 1.27694 19.05591 19.81290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303473 -0.036914 0.213381 0.213281 0.412325 0.412325 2 Al -0.036914 11.303442 0.213270 0.213363 -0.004220 -0.004218 3 Br 0.213381 0.213270 6.815915 -0.047322 -0.017809 -0.017817 4 Br 0.213281 0.213363 -0.047322 6.815892 -0.017803 -0.017797 5 Cl 0.412325 -0.004220 -0.017809 -0.017803 16.828110 -0.017326 6 Cl 0.412325 -0.004218 -0.017817 -0.017797 -0.017326 16.828092 7 Cl -0.004218 0.412326 -0.017806 -0.017803 -0.000001 0.000047 8 Cl -0.004220 0.412256 -0.017823 -0.017828 0.000048 -0.000001 7 8 1 Al -0.004218 -0.004220 2 Al 0.412326 0.412256 3 Br -0.017806 -0.017823 4 Br -0.017803 -0.017828 5 Cl -0.000001 0.000048 6 Cl 0.000047 -0.000001 7 Cl 16.827977 -0.017290 8 Cl -0.017290 16.828287 Mulliken charges: 1 1 Al 0.490566 2 Al 0.490696 3 Br -0.123989 4 Br -0.123983 5 Cl -0.183323 6 Cl -0.183305 7 Cl -0.183232 8 Cl -0.183429 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490566 2 Al 0.490696 3 Br -0.123989 4 Br -0.123983 5 Cl -0.183323 6 Cl -0.183305 7 Cl -0.183232 8 Cl -0.183429 APT charges: 1 1 Al 1.848106 2 Al 1.848138 3 Br -0.672013 4 Br -0.672017 5 Cl -0.588058 6 Cl -0.588070 7 Cl -0.588024 8 Cl -0.588062 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.848106 2 Al 1.848138 3 Br -0.672013 4 Br -0.672017 5 Cl -0.588058 6 Cl -0.588070 7 Cl -0.588024 8 Cl -0.588062 Electronic spatial extent (au): = 3338.9419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0023 Y= -0.0024 Z= 0.0009 Tot= 0.0034 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7091 YY= -114.1689 ZZ= -104.1872 XY= 0.0043 XZ= -0.0011 YZ= 0.0390 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3541 YY= -2.8138 ZZ= 7.1679 XY= 0.0043 XZ= -0.0011 YZ= 0.0390 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0248 YYY= -0.0166 ZZZ= 0.0043 XYY= 0.0000 XXY= -0.0128 XXZ= 0.0044 XZZ= -0.0023 YZZ= -0.0032 YYZ= 0.0006 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.8458 YYYY= -1154.9468 ZZZZ= -708.5947 XXXY= 0.0344 XXXZ= -0.0439 YYYX= 0.0233 YYYZ= 0.7730 ZZZX= -0.0227 ZZZY= 0.9356 XXYY= -710.2720 XXZZ= -580.4136 YYZZ= -317.4671 XXYZ= 0.5031 YYXZ= -0.0099 ZZXY= 0.0035 N-N= 7.500002737559D+02 E-N=-7.084674949791D+03 KE= 2.329845794833D+03 Exact polarizability: 125.385 0.004 105.379 0.000 -0.056 90.442 Approx polarizability: 155.122 0.008 148.814 0.000 -0.056 133.320 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 --- -4.9808 -4.7679 -2.8823 0.0032 0.0034 0.0034 Low frequencies --- 14.9406 63.2818 86.0694 Diagonal vibrational polarizability: 102.8402362 74.8843865 47.7467735 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 -- 14.9403 63.2818 86.0689 Red. masses -- 41.0129 34.9689 47.7751 Frc consts -- 0.0054 0.0825 0.2085 IR Inten -- 0.3440 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 17 0.37 -0.27 0.00 0.00 0.00 0.50 -0.01 0.00 -0.42 6 17 -0.37 -0.27 0.00 0.00 0.00 -0.50 -0.01 0.00 0.42 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 -- 86.8628 107.5763 111.0683 Red. masses -- 36.1728 44.4408 32.7369 Frc consts -- 0.1608 0.3030 0.2379 IR Inten -- 0.0000 4.5689 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.20 0.00 0.00 0.00 0.00 0.14 0.00 0.37 0.00 2 13 -0.20 0.00 0.00 0.00 0.00 0.14 0.00 -0.37 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 17 0.45 -0.13 -0.01 0.00 0.00 -0.43 0.39 0.17 0.00 6 17 0.45 0.13 0.01 0.00 0.00 -0.43 -0.39 0.17 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 -- 125.6682 134.8814 138.3599 Red. masses -- 40.8841 47.1503 39.3292 Frc consts -- 0.3804 0.5054 0.4436 IR Inten -- 8.1287 0.0000 7.0414 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 0.00 0.00 0.00 0.00 0.30 0.00 -0.34 0.00 2 13 0.14 0.00 0.00 0.00 0.00 -0.30 0.00 -0.34 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 17 -0.36 0.28 0.00 0.00 0.00 -0.36 -0.36 -0.17 0.00 6 17 -0.35 -0.28 0.00 0.00 0.00 -0.36 0.36 -0.17 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 -- 162.6545 196.8248 240.9562 Red. masses -- 53.6580 30.8845 36.9945 Frc consts -- 0.8364 0.7049 1.2655 IR Inten -- 0.0000 0.0000 99.7882 Atom AN X Y Z X Y Z X Y Z 1 13 0.29 0.00 0.00 0.00 0.00 0.68 0.47 0.00 0.00 2 13 -0.29 0.00 0.00 0.00 0.00 -0.68 0.48 0.00 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 17 -0.15 0.27 0.00 0.00 0.00 -0.02 0.10 0.31 0.00 6 17 -0.15 -0.27 0.00 0.00 0.00 -0.02 0.10 -0.31 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 -- 246.7019 341.2649 467.1931 Red. masses -- 36.5195 30.2293 30.5915 Frc consts -- 1.3095 2.0743 3.9341 IR Inten -- 0.0000 160.6461 346.6160 Atom AN X Y Z X Y Z X Y Z 1 13 -0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 2 13 0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 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 17 -0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 6 17 -0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 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 0.29 0.00 16 17 18 A A A Frequencies -- 493.8743 608.0343 616.2468 Red. masses -- 30.0652 29.1544 29.0950 Frc consts -- 4.3206 6.3505 6.5100 IR Inten -- 0.0035 0.0015 331.7830 Atom AN X Y Z X Y Z X Y Z 1 13 0.56 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 2 13 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 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 17 -0.16 -0.26 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 6 17 -0.16 0.26 0.00 0.12 -0.23 0.00 0.12 -0.23 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 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 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 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 -- 3469.703176034.182526162.80443 X 1.00000 0.00001 0.00000 Y 0.00000 0.00489 0.99999 Z -0.00001 0.99999 -0.00489 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 0.01435 0.01405 Rotational constants (GHZ): 0.52014 0.29909 0.29284 Zero-point vibrational energy 25375.5 (Joules/Mol) 6.06490 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.50 91.05 123.83 124.98 154.78 (Kelvin) 159.80 180.81 194.06 199.07 234.02 283.19 346.68 354.95 491.00 672.19 710.57 874.82 886.64 Zero-point correction= 0.009665 (Hartree/Particle) Thermal correction to Energy= 0.022525 Thermal correction to Enthalpy= 0.023470 Thermal correction to Gibbs Free Energy= -0.034840 Sum of electronic and zero-point Energies= -2352.396643 Sum of electronic and thermal Energies= -2352.383783 Sum of electronic and thermal Enthalpies= -2352.382838 Sum of electronic and thermal Free Energies= -2352.441148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.952 122.722 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.223 Vibrational 12.357 30.990 46.033 Vibration 1 0.593 1.986 7.213 Vibration 2 0.597 1.972 4.352 Vibration 3 0.601 1.959 3.748 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 2.163 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 0.824 1.323 0.745 Vibration 16 0.850 1.264 0.674 Vibration 17 0.967 1.015 0.436 Vibration 18 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.105948D+17 16.025093 36.899141 Total V=0 0.295590D+21 20.470690 47.135505 Vib (Bot) 0.100516D+02 1.002235 2.307730 Vib (Bot) 1 0.138672D+02 1.141990 2.629529 Vib (Bot) 2 0.326195D+01 0.513477 1.182324 Vib (Bot) 3 0.239044D+01 0.378478 0.871479 Vib (Bot) 4 0.236828D+01 0.374433 0.862164 Vib (Bot) 5 0.190484D+01 0.279860 0.644401 Vib (Bot) 6 0.184360D+01 0.265666 0.611718 Vib (Bot) 7 0.162398D+01 0.210582 0.484882 Vib (Bot) 8 0.150956D+01 0.178850 0.411818 Vib (Bot) 9 0.147026D+01 0.167395 0.385440 Vib (Bot) 10 0.124189D+01 0.094084 0.216636 Vib (Bot) 11 0.101428D+01 0.006158 0.014180 Vib (Bot) 12 0.813406D+00 -0.089693 -0.206525 Vib (Bot) 13 0.792353D+00 -0.101081 -0.232748 Vib (Bot) 14 0.543673D+00 -0.264662 -0.609408 Vib (Bot) 15 0.361890D+00 -0.441423 -1.016415 Vib (Bot) 16 0.334588D+00 -0.475489 -1.094855 Vib (Bot) 17 0.243546D+00 -0.613418 -1.412448 Vib (Bot) 18 0.238248D+00 -0.622971 -1.434443 Vib (V=0) 0.280434D+06 5.447831 12.544095 Vib (V=0) 1 0.143762D+02 1.157645 2.665577 Vib (V=0) 2 0.380004D+01 0.579789 1.335013 Vib (V=0) 3 0.294217D+01 0.468668 1.079149 Vib (V=0) 4 0.292049D+01 0.465455 1.071750 Vib (V=0) 5 0.246937D+01 0.392587 0.903965 Vib (V=0) 6 0.241020D+01 0.382052 0.879708 Vib (V=0) 7 0.219921D+01 0.342267 0.788100 Vib (V=0) 8 0.209021D+01 0.320190 0.737265 Vib (V=0) 9 0.205295D+01 0.312379 0.719280 Vib (V=0) 10 0.183877D+01 0.264527 0.609095 Vib (V=0) 11 0.163083D+01 0.212407 0.489086 Vib (V=0) 12 0.145479D+01 0.162801 0.374864 Vib (V=0) 13 0.143692D+01 0.157433 0.362504 Vib (V=0) 14 0.123863D+01 0.092943 0.214009 Vib (V=0) 15 0.111722D+01 0.048140 0.110846 Vib (V=0) 16 0.110162D+01 0.042033 0.096784 Vib (V=0) 17 0.105616D+01 0.023730 0.054640 Vib (V=0) 18 0.105386D+01 0.022783 0.052461 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.406622D+07 6.609191 15.218225 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000011049 -0.000010493 0.000002776 2 13 0.000002496 -0.000076017 -0.000018688 3 35 0.000018350 0.000004783 0.000021522 4 35 -0.000012509 0.000010028 -0.000018798 5 17 0.000018015 0.000002605 0.000002385 6 17 0.000013927 0.000006759 0.000007471 7 17 -0.000003686 -0.000000573 0.000003254 8 17 -0.000025545 0.000062908 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076017 RMS 0.000023340 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 0.01523 0.01529 Eigenvalues --- 0.02030 0.02451 0.02861 0.03288 0.04715 Eigenvalues --- 0.06379 0.09875 0.11505 0.15668 0.25826 Eigenvalues --- 0.28449 0.41362 0.42338 Angle between quadratic step and forces= 66.96 degrees. Linear search not attempted -- first point. TrRot= 0.000026 0.000038 0.000018 0.000001 0.000003 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.27572 -0.00001 0.00000 -0.00007 -0.00004 -3.27576 Y1 0.00012 -0.00001 0.00000 0.00002 0.00006 0.00018 Z1 0.00011 0.00000 0.00000 0.00003 0.00005 0.00017 X2 3.27620 0.00000 0.00000 -0.00051 -0.00049 3.27572 Y2 0.00022 -0.00008 0.00000 -0.00055 -0.00051 -0.00029 Z2 0.00012 -0.00002 0.00000 -0.00033 -0.00032 -0.00021 X3 -0.00028 0.00002 0.00000 0.00005 0.00007 -0.00021 Y3 0.01370 0.00000 0.00000 -0.00055 -0.00051 0.01319 Z3 -3.37609 0.00002 0.00000 -0.00008 -0.00006 -3.37615 X4 0.00056 -0.00001 0.00000 -0.00043 -0.00039 0.00017 Y4 -0.01320 0.00001 0.00000 -0.00012 -0.00008 -0.01328 Z4 3.37630 -0.00002 0.00000 -0.00021 -0.00019 3.37611 X5 -5.20164 0.00002 0.00000 0.00036 0.00039 -5.20125 Y5 -3.45551 0.00000 0.00000 -0.00013 -0.00010 -3.45561 Z5 -0.01332 0.00000 0.00000 -0.00003 0.00000 -0.01332 X6 -5.20197 0.00001 0.00000 0.00117 0.00119 -5.20078 Y6 3.45550 0.00001 0.00000 0.00070 0.00073 3.45623 Z6 0.01358 0.00001 0.00000 0.00026 0.00029 0.01387 X7 5.20242 0.00000 0.00000 -0.00121 -0.00119 5.20123 Y7 3.45555 0.00000 0.00000 -0.00010 -0.00006 3.45549 Z7 0.01317 0.00000 0.00000 0.00010 0.00010 0.01328 X8 5.20024 -0.00003 0.00000 0.00044 0.00047 5.20071 Y8 -3.45683 0.00006 0.00000 0.00043 0.00047 -3.45635 Z8 -0.01404 0.00000 0.00000 0.00012 0.00013 -0.01391 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001193 0.001800 YES RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-5.097845D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-132-1-1\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\17-May-2018 \0\\# freq b3lyp/gen geom=connectivity gfinput pseudo=read\\Title Card Required\\0,1\Al,-1.733437,0.000064,0.00006\Al,1.733692,0.000118,0.00 0061\Br,-0.000149,0.00725,-1.78655\Br,0.000297,-0.006987,1.786663\Cl,- 2.75259,-1.828577,-0.007049\Cl,-2.752764,1.828574,0.007185\Cl,2.753003 ,1.828597,0.00697\Cl,2.75185,-1.829274,-0.007431\\Version=ES64L-G09Rev D.01\State=1-A\HF=-2352.406308\RMSD=4.513e-09\RMSF=2.334e-05\ZeroPoint =0.009665\Thermal=0.0225254\Dipole=0.0009087,0.0009254,0.0003631\Dipol eDeriv=2.2638568,-0.0000443,-0.0000335,-0.0000074,1.8892534,0.0019178, -0.000033,0.001916,1.3912085,2.2636539,0.0001647,-0.0000626,0.0000945, 1.8895185,0.0019575,-0.0001288,0.0019616,1.3912415,-1.0010094,0.000053 7,-0.0000028,-0.0000238,-0.277991,0.0018427,0.0000276,0.0018649,-0.737 0391,-1.001027,0.0000465,-0.0000122,-0.0000193,-0.2779735,0.001812,-0. 000012,0.0017613,-0.7370492,-0.6314111,-0.2488935,-0.0009551,-0.366854 ,-0.8056715,-0.0018505,-0.0014285,-0.001871,-0.3270922,-0.6314744,0.24 89335,0.0010025,0.3668815,-0.8056461,-0.0018967,0.0014457,-0.0018568,- 0.3270882,-0.6314478,-0.2488988,-0.0009543,-0.3669415,-0.8055749,-0.00 18434,-0.0013871,-0.0018135,-0.3270506,-0.631141,0.2486381,0.0010179,0 .3668699,-0.805915,-0.0019393,0.0015162,-0.0019627,-0.3271308\Polar=12 5.3850652,0.003589,105.378766,-0.0004918,0.0562539,90.4418429\PG=C01 [ X(Al2Br2Cl4)]\NImag=0\\0.14505526,-0.00001666,0.26250058,-0.00004227,0 .00076727,0.06598080,-0.01548519,-0.00000108,0.00000299,0.14495180,0.0 0000082,0.00521289,-0.00010738,0.00013931,0.26249877,0.00000291,-0.000 10713,0.03219942,-0.00006433,0.00077742,0.06596675,-0.02299858,-0.0000 4040,0.00968271,-0.02295620,0.00003922,-0.00963496,0.05668626,-0.00007 843,-0.00764648,0.00011105,0.00007863,-0.00764797,0.00011331,-0.000004 66,0.01366794,0.01898589,0.00011066,-0.03550349,-0.01893626,0.00011115 ,-0.03545052,-0.00004683,-0.00028503,0.08436570,-0.02296465,0.00003960 ,-0.00964466,-0.02299244,-0.00004059,0.00967413,0.00649989,0.00000043, -0.00000350,0.05668147,0.00007747,-0.00764766,0.00011179,-0.00007731,- 0.00764659,0.00010990,0.00000039,0.00297301,0.00007777,-0.00000322,0.0 1366551,-0.01894722,0.00010999,-0.03546265,0.01897760,0.00010985,-0.03 549538,-0.00000313,0.00007672,-0.01642970,-0.00003206,-0.00027628,0.08 436994,-0.04453890,-0.06408147,-0.00025448,0.00274414,0.00000059,-0.00 000076,-0.00430574,-0.00373679,0.00223300,-0.00430744,-0.00371919,-0.0 0226118,0.04933673,-0.06138397,-0.12484540,-0.00045220,0.00222003,-0.0 0136267,0.00001264,-0.00351319,-0.00034921,0.00067800,-0.00347311,-0.0 0032290,-0.00068615,0.06940647,0.13375397,-0.00024431,-0.00045282,-0.0 0896856,0.00000824,0.00001313,-0.00463880,0.00509499,0.00260620,0.0007 6724,-0.00512121,-0.00261388,0.00074215,0.00027488,0.00049047,0.007938 78,-0.04455603,0.06410043,0.00025734,0.00274446,-0.00000096,0.00000051 ,-0.00430956,0.00372177,0.00226348,-0.00430497,0.00373354,-0.00223135, 0.00240228,-0.00213189,-0.00000841,0.04935492,0.06140290,-0.12484875,- 0.00045592,-0.00221942,-0.00136195,0.00001231,0.00347445,-0.00032301,- 0.00068653,0.00351088,-0.00034734,0.00067719,0.00213279,-0.00771693,-0 .00004100,-0.06942610,0.13375599,0.00024644,-0.00045398,-0.00896640,-0 .00000907,0.00001290,-0.00463896,0.00512408,-0.00261547,0.00074102,-0. 00509286,0.00260343,0.00076816,0.00000823,-0.00004077,0.00277356,-0.00 028152,0.00049601,0.00793684,0.00274452,0.00000073,-0.00000125,-0.0445 6221,-0.06411311,-0.00024752,-0.00430902,-0.00371930,-0.00226120,-0.00 430475,-0.00373511,0.00223214,-0.00064753,-0.00056375,-0.00000200,-0.0 0068382,0.00056101,0.00000236,0.04936160,0.00221952,-0.00136196,0.0000 1237,-0.06141739,-0.12486932,-0.00044042,-0.00347288,-0.00032241,-0.00 068572,-0.00351119,-0.00034788,0.00067710,-0.00056365,-0.00014607,-0.0 0000350,-0.00056096,0.00098829,0.00000151,0.06944128,0.13376270,0.0000 0804,0.00001314,-0.00463926,-0.00023767,-0.00044060,-0.00896393,-0.005 12140,-0.00261336,0.00074262,0.00509471,0.00260514,0.00076769,-0.00000 208,-0.00000356,0.00075881,-0.00000223,0.00000143,0.00062678,0.0002689 6,0.00047954,0.00793638,0.00274358,-0.00000115,-0.00000038,-0.04444435 ,0.06397472,0.00027002,-0.00430706,0.00373835,-0.00223459,-0.00430711, 0.00372344,0.00226520,-0.00068354,-0.00056059,-0.00000217,-0.00064728, 0.00056349,0.00000233,0.00240121,-0.00213474,-0.00000832,0.04924455,-0 .00222165,-0.00136322,0.00001301,0.06127723,-0.12482316,-0.00047803,0. 00351708,-0.00035188,0.00067970,0.00347721,-0.00032615,-0.00068842,0.0 0056124,0.00098921,0.00000140,0.00056416,-0.00014631,-0.00000362,0.002 12825,-0.00770335,-0.00004172,-0.06930353,0.13372487,-0.00000948,0.000 01288,-0.00463985,0.00025852,-0.00047648,-0.00897857,-0.00509545,0.002 60659,0.00076713,0.00512544,-0.00261787,0.00073980,0.00000239,0.000001 56,0.00062683,0.00000218,-0.00000350,0.00075899,0.00000851,-0.00004087 ,0.00277090,-0.00029211,0.00051768,0.00795477\\0.00001105,0.00001049,- 0.00000278,-0.00000250,0.00007602,0.00001869,-0.00001835,-0.00000478,- 0.00002152,0.00001251,-0.00001003,0.00001880,-0.00001801,-0.00000261,- 0.00000239,-0.00001393,-0.00000676,-0.00000747,0.00000369,0.00000057,- 0.00000325,0.00002554,-0.00006291,-0.00000008\\\@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 4 minutes 8.2 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu May 17 17:19:15 2018.