Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89502/Gau-17345.inp" -scrdir="/home/scan-user-1/run/89502/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17346. 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 6-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6648052.cx1b/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 4 Optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br -0.40965 0.24157 1.61473 Al 1.27458 0.52216 -0.1933 Al -1.98538 -0.23866 -0.24188 Cl 1.83876 2.53385 -0.33699 Cl -3.38783 1.30489 -0.41772 Cl -2.5607 -2.25044 -0.19969 Br 2.82167 -1.14496 -0.11789 Cl -0.31261 0.05482 -1.79455 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 35 0 -0.409647 0.241574 1.614727 2 13 0 1.274578 0.522156 -0.193296 3 13 0 -1.985376 -0.238658 -0.241879 4 17 0 1.838757 2.533849 -0.336994 5 17 0 -3.387833 1.304888 -0.417715 6 17 0 -2.560696 -2.250436 -0.199694 7 35 0 2.821672 -1.144963 -0.117885 8 17 0 -0.312610 0.054823 -1.794549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.486823 0.000000 3 Al 2.482042 3.347910 0.000000 4 Cl 3.757534 2.094243 4.724387 0.000000 5 Cl 3.759129 4.732981 2.092926 5.369740 0.000000 6 Cl 3.758889 4.732508 2.092851 6.501032 3.656777 7 Br 3.919930 2.275626 4.893309 3.814156 6.682037 8 Cl 3.415766 2.302515 2.301100 3.591437 3.593791 6 7 8 6 Cl 0.000000 7 Br 5.495330 0.000000 8 Cl 3.593282 3.751588 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 35 0 -0.409647 0.241574 1.614727 2 13 0 1.274578 0.522156 -0.193296 3 13 0 -1.985376 -0.238658 -0.241879 4 17 0 1.838757 2.533849 -0.336994 5 17 0 -3.387833 1.304888 -0.417715 6 17 0 -2.560696 -2.250436 -0.199694 7 35 0 2.821672 -1.144963 -0.117885 8 17 0 -0.312610 0.054823 -1.794549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548916 0.2692503 0.2382189 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 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 2 13 No pseudopotential on this center. 3 13 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 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 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 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 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.1398310000D+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 **** 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 0.2518010000D+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 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8866413198 Hartrees. Warning! Br atom 1 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=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) = -2352.41109931 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=31161980. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.44D+01 2.94D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.01D+01 6.93D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.43D-01 6.64D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.23D-03 1.16D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 5.38D-06 4.38D-04. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.03D-08 1.62D-05. 4 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.43D-11 5.62D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.90D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 149 with 27 vectors. Isotropic polarizability for W= 0.000000 106.03 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 -- -101.59196-101.53750-101.53707-101.53700 -56.16137 Alpha occ. eigenvalues -- -56.16104 -9.52765 -9.47127 -9.47083 -9.47078 Alpha occ. eigenvalues -- -7.28577 -7.28468 -7.28131 -7.23091 -7.23047 Alpha occ. eigenvalues -- -7.23042 -7.22622 -7.22601 -7.22579 -7.22573 Alpha occ. eigenvalues -- -7.22558 -7.22553 -4.25039 -4.24902 -2.80432 Alpha occ. eigenvalues -- -2.80357 -2.80319 -2.80230 -2.80173 -2.80025 Alpha occ. eigenvalues -- -0.90109 -0.84316 -0.83839 -0.83123 -0.82854 Alpha occ. eigenvalues -- -0.77972 -0.50594 -0.49658 -0.44596 -0.43212 Alpha occ. eigenvalues -- -0.42674 -0.40574 -0.39827 -0.39196 -0.38526 Alpha occ. eigenvalues -- -0.36602 -0.35885 -0.35621 -0.35052 -0.34868 Alpha occ. eigenvalues -- -0.34404 -0.33881 -0.32219 -0.31884 Alpha virt. eigenvalues -- -0.06706 -0.05426 -0.03097 0.01308 0.01842 Alpha virt. eigenvalues -- 0.02909 0.02980 0.04928 0.08648 0.11695 Alpha virt. eigenvalues -- 0.13433 0.14709 0.15642 0.17580 0.18227 Alpha virt. eigenvalues -- 0.20599 0.29661 0.32480 0.33237 0.33571 Alpha virt. eigenvalues -- 0.33703 0.34490 0.36734 0.39390 0.39701 Alpha virt. eigenvalues -- 0.43024 0.43555 0.44025 0.46703 0.47130 Alpha virt. eigenvalues -- 0.49451 0.50942 0.51700 0.53548 0.53898 Alpha virt. eigenvalues -- 0.56057 0.57063 0.58867 0.59652 0.60953 Alpha virt. eigenvalues -- 0.61456 0.62799 0.64021 0.64568 0.65284 Alpha virt. eigenvalues -- 0.66670 0.68800 0.74480 0.81034 0.82834 Alpha virt. eigenvalues -- 0.83897 0.85055 0.85180 0.85417 0.85527 Alpha virt. eigenvalues -- 0.85965 0.87232 0.91803 0.92487 0.93953 Alpha virt. eigenvalues -- 0.96252 0.97552 1.00928 1.05265 1.09494 Alpha virt. eigenvalues -- 1.23109 1.24796 1.27597 19.27207 19.58456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.802811 0.216691 0.220415 -0.017844 -0.017802 -0.017891 2 Al 0.216691 11.308515 -0.041182 0.413515 -0.004088 -0.004019 3 Al 0.220415 -0.041182 11.287597 -0.004826 0.418384 0.417760 4 Cl -0.017844 0.413515 -0.004826 16.829358 0.000043 -0.000002 5 Cl -0.017802 -0.004088 0.418384 0.000043 16.823053 -0.017277 6 Cl -0.017891 -0.004019 0.417760 -0.000002 -0.017277 16.822847 7 Br -0.017980 0.443715 -0.002373 -0.017177 -0.000002 0.000021 8 Cl -0.048835 0.191632 0.196527 -0.018504 -0.018363 -0.018476 7 8 1 Br -0.017980 -0.048835 2 Al 0.443715 0.191632 3 Al -0.002373 0.196527 4 Cl -0.017177 -0.018504 5 Cl -0.000002 -0.018363 6 Cl 0.000021 -0.018476 7 Br 6.761980 -0.018386 8 Cl -0.018386 16.896487 Mulliken charges: 1 1 Br -0.119566 2 Al 0.475221 3 Al 0.507698 4 Cl -0.184563 5 Cl -0.183947 6 Cl -0.182963 7 Br -0.149798 8 Cl -0.162082 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.119566 2 Al 0.475221 3 Al 0.507698 4 Cl -0.184563 5 Cl -0.183947 6 Cl -0.182963 7 Br -0.149798 8 Cl -0.162082 APT charges: 1 1 Br -0.673127 2 Al 1.824328 3 Al 1.845792 4 Cl -0.589945 5 Cl -0.582294 6 Cl -0.578782 7 Br -0.524752 8 Cl -0.721221 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br -0.673127 2 Al 1.824328 3 Al 1.845792 4 Cl -0.589945 5 Cl -0.582294 6 Cl -0.578782 7 Br -0.524752 8 Cl -0.721221 Electronic spatial extent (au): = 3151.7507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1130 Y= 0.0667 Z= -0.0455 Tot= 0.1389 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2129 YY= -114.3311 ZZ= -103.5565 XY= -0.2037 XZ= -0.3065 YZ= 0.5634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8460 YY= -2.9643 ZZ= 7.8103 XY= -0.2037 XZ= -0.3065 YZ= 0.5634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.3588 YYY= -34.6353 ZZZ= 48.6240 XYY= 30.2142 XXY= -11.2666 XXZ= 21.1877 XZZ= 26.3878 YZZ= -10.2277 YYZ= 19.2193 XYZ= 0.1749 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3049.6602 YYYY= -1301.0818 ZZZZ= -635.6395 XXXY= -117.4794 XXXZ= -41.7495 YYYX= -138.7908 YYYZ= 17.5387 ZZZX= -32.4249 ZZZY= 18.7366 XXYY= -733.7456 XXZZ= -583.1873 YYZZ= -327.4556 XXYZ= 8.2202 YYXZ= -10.7634 ZZXY= -33.8464 N-N= 7.908866413198D+02 E-N=-7.165829390970D+03 KE= 2.329888258014D+03 Exact polarizability: 122.997 -2.396 110.464 0.784 -1.203 84.614 Approx polarizability: 152.572 -8.944 156.839 0.691 -1.665 122.542 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.9915 -1.4718 0.0008 0.0014 0.0034 3.0765 Low frequencies --- 17.0160 55.9576 80.0482 Diagonal vibrational polarizability: 100.3182449 70.8097175 44.6928403 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 -- 17.0123 55.9573 80.0481 Red. masses -- 42.7264 41.0702 42.8122 Frc consts -- 0.0073 0.0758 0.1616 IR Inten -- 0.3958 0.0395 0.1263 Atom AN X Y Z X Y Z X Y Z 1 35 -0.02 0.26 -0.01 -0.09 0.08 0.07 0.13 -0.10 0.09 2 13 0.03 0.07 0.02 0.01 -0.02 0.14 -0.10 0.15 -0.03 3 13 0.06 -0.03 0.00 0.01 -0.01 0.01 0.25 -0.03 -0.01 4 17 0.37 -0.02 0.10 -0.01 0.01 0.52 -0.46 0.25 -0.06 5 17 -0.30 -0.35 0.05 0.05 -0.03 -0.56 0.49 0.17 -0.12 6 17 0.52 -0.17 -0.04 -0.02 0.01 0.47 0.35 -0.05 0.06 7 35 -0.26 -0.20 -0.04 0.04 -0.02 -0.35 -0.39 -0.10 0.02 8 17 -0.03 0.38 -0.02 0.09 -0.11 0.09 0.10 -0.02 -0.11 4 5 6 A A A Frequencies -- 92.2226 106.8539 109.6291 Red. masses -- 45.0058 36.5693 43.3477 Frc consts -- 0.2255 0.2460 0.3070 IR Inten -- 0.5445 0.0159 5.1473 Atom AN X Y Z X Y Z X Y Z 1 35 -0.16 0.39 0.11 0.04 0.03 -0.03 -0.10 -0.11 0.40 2 13 -0.01 -0.13 0.13 0.01 0.32 0.00 -0.03 0.04 0.27 3 13 0.06 -0.07 0.02 0.06 -0.35 0.02 -0.02 0.03 0.14 4 17 -0.25 -0.07 0.09 0.48 0.20 0.06 0.19 -0.08 -0.57 5 17 0.18 0.07 0.33 0.27 -0.17 0.07 0.02 0.01 -0.37 6 17 0.08 -0.09 -0.49 -0.47 -0.21 -0.08 0.06 -0.01 -0.26 7 35 0.07 -0.08 -0.18 -0.23 0.14 -0.03 0.00 0.06 -0.14 8 17 0.15 -0.46 0.10 0.09 -0.18 0.06 0.00 0.14 0.31 7 8 9 A A A Frequencies -- 121.1466 148.9206 154.3022 Red. masses -- 41.4688 35.4341 36.7774 Frc consts -- 0.3586 0.4630 0.5159 IR Inten -- 7.5619 5.1322 6.2887 Atom AN X Y Z X Y Z X Y Z 1 35 0.34 0.09 0.07 0.23 0.07 0.07 -0.05 0.16 0.00 2 13 0.22 0.07 0.01 -0.21 -0.14 -0.40 0.03 -0.13 -0.02 3 13 0.08 0.07 0.10 -0.15 -0.01 0.39 0.05 -0.33 0.05 4 17 -0.34 0.24 0.02 0.09 -0.20 0.26 -0.22 -0.07 -0.04 5 17 -0.35 -0.35 -0.21 0.05 0.11 -0.28 0.40 -0.06 -0.05 6 17 -0.39 0.20 -0.25 0.11 -0.10 -0.28 -0.29 -0.27 0.03 7 35 -0.02 -0.18 0.02 -0.02 0.12 0.08 0.16 -0.10 0.03 8 17 0.13 0.02 0.14 -0.44 -0.13 -0.03 -0.19 0.62 -0.03 10 11 12 A A A Frequencies -- 185.7798 211.0999 257.4465 Red. masses -- 35.9467 33.3192 39.6844 Frc consts -- 0.7310 0.8748 1.5497 IR Inten -- 0.8960 21.1028 9.6873 Atom AN X Y Z X Y Z X Y Z 1 35 0.05 0.04 0.22 0.29 0.07 -0.08 0.00 0.01 0.33 2 13 -0.31 -0.21 0.02 -0.14 -0.07 0.63 0.13 0.21 -0.10 3 13 0.39 0.06 -0.25 -0.23 -0.09 -0.53 -0.18 -0.06 -0.42 4 17 0.01 -0.36 0.03 -0.05 -0.18 -0.01 0.13 0.39 0.03 5 17 0.02 -0.30 0.08 -0.06 0.17 -0.02 -0.11 0.16 0.01 6 17 -0.15 0.26 0.04 0.01 -0.19 0.01 -0.02 -0.18 0.03 7 35 -0.07 0.17 0.00 -0.05 0.07 -0.01 0.15 -0.17 0.03 8 17 0.10 0.05 -0.47 -0.15 0.00 0.13 -0.28 -0.13 -0.47 13 14 15 A A A Frequencies -- 289.0813 384.4213 424.1170 Red. masses -- 34.0535 29.9444 30.3746 Frc consts -- 1.6767 2.6072 3.2191 IR Inten -- 47.9437 153.7639 274.3398 Atom AN X Y Z X Y Z X Y Z 1 35 -0.07 -0.03 -0.11 0.02 -0.01 -0.10 -0.04 0.00 0.01 2 13 0.04 0.10 0.29 -0.23 0.09 0.56 0.85 -0.12 0.15 3 13 0.38 0.08 -0.07 -0.05 0.02 0.59 0.15 0.05 0.13 4 17 0.06 0.14 0.00 0.04 0.10 -0.05 -0.09 -0.19 0.01 5 17 0.22 -0.28 -0.01 -0.04 0.04 -0.05 -0.09 0.10 -0.02 6 17 0.08 0.34 -0.05 -0.02 -0.06 -0.05 -0.04 -0.14 -0.01 7 35 0.06 -0.06 0.01 0.06 -0.06 -0.02 -0.14 0.14 -0.01 8 17 -0.64 -0.15 0.12 0.07 -0.02 -0.47 -0.15 -0.03 -0.20 16 17 18 A A A Frequencies -- 492.8523 574.4368 614.5416 Red. masses -- 29.9258 29.4077 29.1092 Frc consts -- 4.2828 5.7174 6.4771 IR Inten -- 106.6103 121.8851 197.1655 Atom AN X Y Z X Y Z X Y Z 1 35 -0.01 -0.01 -0.03 0.00 -0.01 0.01 0.00 -0.01 0.00 2 13 -0.24 0.07 -0.05 0.04 0.85 -0.05 0.00 0.09 -0.01 3 13 0.75 0.17 -0.01 -0.03 -0.09 0.01 -0.19 0.83 -0.05 4 17 0.01 0.01 0.00 -0.13 -0.48 0.03 -0.01 -0.05 0.00 5 17 -0.29 0.29 -0.03 -0.01 0.02 0.00 0.24 -0.27 0.03 6 17 -0.13 -0.38 0.01 0.02 0.06 0.00 -0.09 -0.35 0.01 7 35 0.04 -0.04 0.00 0.06 -0.07 0.00 0.01 -0.01 0.00 8 17 -0.05 -0.01 0.12 0.00 -0.02 -0.02 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 13 and mass 26.98154 Atom 4 has atomic number 17 and mass 34.96885 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 35 and mass 78.91834 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 -- 3252.421036702.839267575.97891 X 0.99971 0.02339 0.00576 Y -0.02330 0.99962 -0.01500 Z -0.00611 0.01486 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02663 0.01292 0.01143 Rotational constants (GHZ): 0.55489 0.26925 0.23822 Zero-point vibrational energy 25838.6 (Joules/Mol) 6.17556 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.48 80.51 115.17 132.69 153.74 (Kelvin) 157.73 174.30 214.26 222.01 267.30 303.73 370.41 415.92 553.10 610.21 709.10 826.49 884.19 Zero-point correction= 0.009841 (Hartree/Particle) Thermal correction to Energy= 0.022544 Thermal correction to Enthalpy= 0.023488 Thermal correction to Gibbs Free Energy= -0.034446 Sum of electronic and zero-point Energies= -2352.401258 Sum of electronic and thermal Energies= -2352.388555 Sum of electronic and thermal Enthalpies= -2352.387611 Sum of electronic and thermal Free Energies= -2352.445546 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.147 36.861 121.933 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.468 Vibrational 12.369 30.899 44.999 Vibration 1 0.593 1.986 6.956 Vibration 2 0.596 1.975 4.595 Vibration 3 0.600 1.963 3.890 Vibration 4 0.602 1.955 3.612 Vibration 5 0.606 1.944 3.325 Vibration 6 0.606 1.942 3.275 Vibration 7 0.609 1.932 3.082 Vibration 8 0.618 1.904 2.686 Vibration 9 0.620 1.898 2.618 Vibration 10 0.632 1.859 2.270 Vibration 11 0.643 1.824 2.034 Vibration 12 0.667 1.750 1.679 Vibration 13 0.686 1.694 1.479 Vibration 14 0.753 1.503 1.022 Vibration 15 0.786 1.418 0.878 Vibration 16 0.849 1.266 0.676 Vibration 17 0.931 1.087 0.496 Vibration 18 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.698436D+16 15.844127 36.482450 Total V=0 0.234877D+21 20.370840 46.905593 Vib (Bot) 0.585680D+01 0.767660 1.767603 Vib (Bot) 1 0.121775D+02 1.085556 2.499586 Vib (Bot) 2 0.369204D+01 0.567267 1.306180 Vib (Bot) 3 0.257273D+01 0.410394 0.944967 Vib (Bot) 4 0.222857D+01 0.348027 0.801361 Vib (Bot) 5 0.191801D+01 0.282851 0.651288 Vib (Bot) 6 0.186837D+01 0.271463 0.625067 Vib (Bot) 7 0.168641D+01 0.226964 0.522603 Vib (Bot) 8 0.136201D+01 0.134182 0.308965 Vib (Bot) 9 0.131245D+01 0.118083 0.271895 Vib (Bot) 10 0.107894D+01 0.032996 0.075975 Vib (Bot) 11 0.940448D+00 -0.026665 -0.061398 Vib (Bot) 12 0.755398D+00 -0.121824 -0.280510 Vib (Bot) 13 0.661852D+00 -0.179239 -0.412714 Vib (Bot) 14 0.468873D+00 -0.328945 -0.757424 Vib (Bot) 15 0.412706D+00 -0.384360 -0.885021 Vib (Bot) 16 0.335583D+00 -0.474200 -1.091886 Vib (Bot) 17 0.266749D+00 -0.573898 -1.321448 Vib (Bot) 18 0.239337D+00 -0.620990 -1.429883 Vib (V=0) 0.196958D+06 5.294374 12.190746 Vib (V=0) 1 0.126877D+02 1.103383 2.540634 Vib (V=0) 2 0.422574D+01 0.625903 1.441196 Vib (V=0) 3 0.312086D+01 0.494275 1.138110 Vib (V=0) 4 0.278397D+01 0.444665 1.023879 Vib (V=0) 5 0.248211D+01 0.394821 0.909109 Vib (V=0) 6 0.243412D+01 0.386342 0.889584 Vib (V=0) 7 0.225897D+01 0.353911 0.814910 Vib (V=0) 8 0.195089D+01 0.290233 0.668286 Vib (V=0) 9 0.190447D+01 0.279773 0.644202 Vib (V=0) 10 0.168916D+01 0.227671 0.524232 Vib (V=0) 11 0.156510D+01 0.194543 0.447951 Vib (V=0) 12 0.140588D+01 0.147950 0.340667 Vib (V=0) 13 0.132949D+01 0.123684 0.284793 Vib (V=0) 14 0.118545D+01 0.073883 0.170122 Vib (V=0) 15 0.114833D+01 0.060065 0.138305 Vib (V=0) 16 0.110218D+01 0.042251 0.097286 Vib (V=0) 17 0.106671D+01 0.028044 0.064575 Vib (V=0) 18 0.105433D+01 0.022977 0.052906 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460043D+07 6.662799 15.341661 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000033420 0.000003923 -0.000020645 2 13 -0.000002965 0.000007296 0.000098601 3 13 -0.000010427 0.000004412 0.000020460 4 17 0.000023401 0.000000549 0.000002499 5 17 -0.000019185 -0.000010140 0.000006898 6 17 -0.000015621 -0.000002896 -0.000003411 7 35 0.000033829 0.000007085 -0.000007096 8 17 -0.000042452 -0.000010228 -0.000097307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098601 RMS 0.000032817 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 --- 0.00050 0.00500 0.01061 0.01618 0.01626 Eigenvalues --- 0.01991 0.02357 0.02954 0.03580 0.05002 Eigenvalues --- 0.07043 0.11219 0.12346 0.17661 0.23744 Eigenvalues --- 0.28366 0.38225 0.42172 Angle between quadratic step and forces= 59.15 degrees. Linear search not attempted -- first point. TrRot= -0.000150 -0.000087 0.000025 -0.000018 -0.000002 -0.000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.77412 0.00003 0.00000 0.00050 0.00036 -0.77376 Y1 0.45651 0.00000 0.00000 -0.00040 -0.00046 0.45605 Z1 3.05139 -0.00002 0.00000 -0.00056 -0.00053 3.05086 X2 2.40860 0.00000 0.00000 0.00039 0.00028 2.40888 Y2 0.98673 0.00001 0.00000 -0.00003 -0.00020 0.98653 Z2 -0.36528 0.00010 0.00000 0.00094 0.00097 -0.36430 X3 -3.75182 -0.00001 0.00000 -0.00043 -0.00059 -3.75241 Y3 -0.45100 0.00000 0.00000 -0.00004 0.00000 -0.45100 Z3 -0.45709 0.00002 0.00000 -0.00067 -0.00065 -0.45773 X4 3.47475 0.00002 0.00000 0.00104 0.00106 3.47581 Y4 4.78828 0.00000 0.00000 -0.00021 -0.00042 4.78786 Z4 -0.63683 0.00000 0.00000 0.00023 0.00026 -0.63657 X5 -6.40208 -0.00002 0.00000 -0.00098 -0.00104 -6.40311 Y5 2.46588 -0.00001 0.00000 -0.00042 -0.00028 2.46560 Z5 -0.78937 0.00001 0.00000 0.00024 0.00025 -0.78911 X6 -4.83901 -0.00002 0.00000 -0.00182 -0.00212 -4.84113 Y6 -4.25271 0.00000 0.00000 0.00034 0.00042 -4.25228 Z6 -0.37737 0.00000 0.00000 0.00032 0.00033 -0.37703 X7 5.33219 0.00003 0.00000 0.00265 0.00242 5.33461 Y7 -2.16367 0.00001 0.00000 0.00185 0.00158 -2.16209 Z7 -0.22277 -0.00001 0.00000 -0.00008 -0.00004 -0.22281 X8 -0.59075 -0.00004 0.00000 -0.00024 -0.00038 -0.59113 Y8 0.10360 -0.00001 0.00000 -0.00058 -0.00065 0.10295 Z8 -3.39121 -0.00010 0.00000 -0.00062 -0.00059 -3.39180 Item Value Threshold Converged? 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,-0.00111086,-0.01796467,-0.02397465,-0.00771317,-0.04378011,0.0254505 7,0.00380538,-0.04308204,-0.00172712,-0.00093378,0.00141899,0.00173994 ,0.00002350,0.00163579,0.00203262,0.00108153,0.00127060,-0.00210425,0. 00005639,0.00089873,-0.00187511,0.00479101,0.09960270\\-0.00003342,-0. 00000392,0.00002065,0.00000297,-0.00000730,-0.00009860,0.00001043,-0.0 0000441,-0.00002046,-0.00002340,-0.00000055,-0.00000250,0.00001918,0.0 0001014,-0.00000690,0.00001562,0.00000290,0.00000341,-0.00003383,-0.00 000708,0.00000710,0.00004245,0.00001023,0.00009731\\\@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 3 minutes 30.2 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 6 18:17:24 2014.