Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105453/Gau-4862.inp" -scrdir="/home/scan-user-1/run/105453/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4863. 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 7-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8773922.cx1b/rwf ------------------------------------------------------ # 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; ------------------------------------------- JNN_AlCl2Brisomer3_1_1_opt_631Gpp_frequency ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.98564 -0.23852 0.24216 Al 1.27484 0.52199 0.19297 Cl -0.31346 0.05634 1.7949 Cl -3.39014 1.30329 0.41719 Cl 1.84198 2.53279 0.33795 Br -0.40956 0.24332 -1.61431 Br 2.82106 -1.14604 0.11745 Cl -2.55969 -2.25067 0.19898 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 -1.985638 -0.238516 0.242156 2 13 0 1.274843 0.521988 0.192971 3 17 0 -0.313460 0.056335 1.794903 4 17 0 -3.390135 1.303294 0.417192 5 17 0 1.841982 2.532793 0.337951 6 35 0 -0.409556 0.243324 -1.614309 7 35 0 2.821055 -1.146036 0.117451 8 17 0 -2.559687 -2.250669 0.198975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348361 0.000000 3 Cl 2.300900 2.303416 0.000000 4 Cl 2.092947 4.735265 3.594290 0.000000 5 Cl 4.726521 2.094279 3.591864 5.375220 0.000000 6 Br 2.482472 2.486185 3.415688 3.759572 3.757980 7 Br 4.893204 2.275693 3.752962 6.683408 3.813265 8 Cl 2.092882 4.731943 3.593715 3.656216 6.501962 6 7 8 6 Br 0.000000 7 Br 3.919970 0.000000 8 Cl 3.759131 5.493564 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 1.985638 -0.238516 -0.242156 2 13 0 -1.274843 0.521988 -0.192971 3 17 0 0.313460 0.056335 -1.794903 4 17 0 3.390135 1.303294 -0.417192 5 17 0 -1.841982 2.532793 -0.337951 6 35 0 0.409556 0.243324 1.614309 7 35 0 -2.821055 -1.146036 -0.117451 8 17 0 2.559687 -2.250669 -0.198975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549577 0.2691797 0.2381594 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 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 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 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 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+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 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 **** 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 790.7989717886 Hartrees. Warning! Br atom 6 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= 5.79D-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) = -2352.41109944 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 2.95D+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 6.94D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.44D-01 6.65D-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= 5.39D-06 4.36D-04. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.03D-08 1.63D-05. 5 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.36D-11 5.13D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.75D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 150 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 -56.16139 Alpha occ. eigenvalues -- -56.16106 -9.52764 -9.47126 -9.47084 -9.47078 Alpha occ. eigenvalues -- -7.28576 -7.28467 -7.28130 -7.23090 -7.23048 Alpha occ. eigenvalues -- -7.23042 -7.22621 -7.22600 -7.22580 -7.22573 Alpha occ. eigenvalues -- -7.22559 -7.22553 -4.25041 -4.24903 -2.80434 Alpha occ. eigenvalues -- -2.80358 -2.80321 -2.80232 -2.80175 -2.80027 Alpha occ. eigenvalues -- -0.90105 -0.84317 -0.83839 -0.83122 -0.82858 Alpha occ. eigenvalues -- -0.77971 -0.50591 -0.49656 -0.44596 -0.43211 Alpha occ. eigenvalues -- -0.42673 -0.40575 -0.39826 -0.39198 -0.38526 Alpha occ. eigenvalues -- -0.36604 -0.35885 -0.35622 -0.35052 -0.34868 Alpha occ. eigenvalues -- -0.34405 -0.33881 -0.32219 -0.31883 Alpha virt. eigenvalues -- -0.06710 -0.05431 -0.03100 0.01314 0.01844 Alpha virt. eigenvalues -- 0.02905 0.02976 0.04919 0.08646 0.11696 Alpha virt. eigenvalues -- 0.13434 0.14708 0.15640 0.17580 0.18226 Alpha virt. eigenvalues -- 0.20598 0.29666 0.32481 0.33240 0.33572 Alpha virt. eigenvalues -- 0.33704 0.34489 0.36737 0.39388 0.39704 Alpha virt. eigenvalues -- 0.43018 0.43556 0.44025 0.46706 0.47135 Alpha virt. eigenvalues -- 0.49451 0.50942 0.51698 0.53547 0.53894 Alpha virt. eigenvalues -- 0.56050 0.57061 0.58872 0.59654 0.60947 Alpha virt. eigenvalues -- 0.61464 0.62796 0.64016 0.64569 0.65289 Alpha virt. eigenvalues -- 0.66662 0.68782 0.74493 0.81034 0.82828 Alpha virt. eigenvalues -- 0.83894 0.85055 0.85180 0.85417 0.85527 Alpha virt. eigenvalues -- 0.85961 0.87229 0.91800 0.92488 0.93953 Alpha virt. eigenvalues -- 0.96243 0.97550 1.00936 1.05254 1.09480 Alpha virt. eigenvalues -- 1.23100 1.24792 1.27600 19.27174 19.58437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287557 -0.041168 0.196660 0.418396 -0.004825 0.220204 2 Al -0.041168 11.308447 0.191345 -0.004089 0.413514 0.216882 3 Cl 0.196660 0.191345 16.896857 -0.018342 -0.018485 -0.048848 4 Cl 0.418396 -0.004089 -0.018342 16.823016 0.000042 -0.017777 5 Cl -0.004825 0.413514 -0.018485 0.000042 16.829384 -0.017816 6 Br 0.220204 0.216882 -0.048848 -0.017777 -0.017816 6.802706 7 Br -0.002375 0.443694 -0.018329 -0.000002 -0.017223 -0.017979 8 Cl 0.417752 -0.004022 -0.018461 -0.017309 -0.000002 -0.017881 7 8 1 Al -0.002375 0.417752 2 Al 0.443694 -0.004022 3 Cl -0.018329 -0.018461 4 Cl -0.000002 -0.017309 5 Cl -0.017223 -0.000002 6 Br -0.017979 -0.017881 7 Br 6.762006 0.000021 8 Cl 0.000021 16.822868 Mulliken charges: 1 1 Al 0.507798 2 Al 0.475396 3 Cl -0.162399 4 Cl -0.183936 5 Cl -0.184589 6 Br -0.119491 7 Br -0.149814 8 Cl -0.182966 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507798 2 Al 0.475396 3 Cl -0.162399 4 Cl -0.183936 5 Cl -0.184589 6 Br -0.119491 7 Br -0.149814 8 Cl -0.182966 APT charges: 1 1 Al 1.845891 2 Al 1.824390 3 Cl -0.721317 4 Cl -0.582327 5 Cl -0.589996 6 Br -0.673129 7 Br -0.524747 8 Cl -0.578766 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.845891 2 Al 1.824390 3 Cl -0.721317 4 Cl -0.582327 5 Cl -0.589996 6 Br -0.673129 7 Br -0.524747 8 Cl -0.578766 Electronic spatial extent (au): = 3152.7431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1145 Y= 0.0692 Z= -0.0440 Tot= 0.1408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2276 YY= -114.3296 ZZ= -103.5574 XY= 0.2093 XZ= 0.3006 YZ= 0.5664 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8561 YY= -2.9581 ZZ= 7.8142 XY= 0.2093 XZ= 0.3006 YZ= 0.5664 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.3627 YYY= -34.6011 ZZZ= 48.6357 XYY= -30.1950 XXY= -11.2725 XXZ= 21.1850 XZZ= -26.3756 YZZ= -10.2193 YYZ= 19.2222 XYZ= -0.1787 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.3693 YYYY= -1300.7591 ZZZZ= -635.6110 XXXY= 117.5960 XXXZ= 41.6581 YYYX= 138.8795 YYYZ= 17.6092 ZZZX= 32.3784 ZZZY= 18.8153 XXYY= -733.9486 XXZZ= -583.4314 YYZZ= -327.3927 XXYZ= 8.2654 YYXZ= 10.7431 ZZXY= 33.8830 N-N= 7.907989717886D+02 E-N=-7.165653261851D+03 KE= 2.329887550984D+03 Exact polarizability: 123.037 2.389 110.452 -0.780 -1.208 84.613 Approx polarizability: 152.625 8.932 156.812 -0.681 -1.672 122.540 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 --- -2.5330 0.0012 0.0021 0.0029 0.7374 3.0953 Low frequencies --- 17.1262 55.9236 80.0673 Diagonal vibrational polarizability: 100.3071989 70.4517084 44.6886632 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 -- 17.1225 55.9233 80.0672 Red. masses -- 42.7394 41.0649 42.8243 Frc consts -- 0.0074 0.0757 0.1618 IR Inten -- 0.3969 0.0393 0.1260 Atom AN X Y Z X Y Z X Y Z 1 13 -0.06 -0.03 0.00 0.01 0.01 -0.01 -0.25 -0.03 -0.01 2 13 -0.03 0.07 0.02 0.01 0.02 -0.14 0.10 0.15 -0.03 3 17 0.03 0.38 -0.02 0.09 0.11 -0.09 -0.10 -0.02 -0.11 4 17 0.30 -0.35 0.05 0.05 0.03 0.56 -0.49 0.17 -0.12 5 17 -0.37 -0.02 0.10 -0.01 -0.01 -0.52 0.46 0.25 -0.06 6 35 0.02 0.26 -0.01 -0.09 -0.08 -0.07 -0.13 -0.10 0.09 7 35 0.26 -0.20 -0.04 0.04 0.02 0.35 0.39 -0.10 0.02 8 17 -0.52 -0.17 -0.04 -0.02 -0.01 -0.47 -0.35 -0.05 0.06 4 5 6 A A A Frequencies -- 92.2173 106.8312 109.5916 Red. masses -- 44.9807 36.5732 43.3402 Frc consts -- 0.2254 0.2459 0.3067 IR Inten -- 0.5405 0.0144 5.1585 Atom AN X Y Z X Y Z X Y Z 1 13 -0.06 -0.07 0.02 0.06 0.35 -0.02 -0.02 -0.02 -0.14 2 13 0.01 -0.13 0.13 0.02 -0.32 0.00 -0.03 -0.04 -0.27 3 17 -0.15 -0.46 0.10 0.09 0.18 -0.06 0.00 -0.14 -0.31 4 17 -0.18 0.07 0.33 0.27 0.17 -0.07 0.02 -0.01 0.37 5 17 0.25 -0.07 0.09 0.48 -0.20 -0.06 0.19 0.08 0.57 6 35 0.16 0.39 0.11 0.04 -0.03 0.03 -0.10 0.11 -0.40 7 35 -0.07 -0.08 -0.18 -0.23 -0.14 0.03 0.00 -0.06 0.14 8 17 -0.08 -0.09 -0.49 -0.47 0.21 0.07 0.06 0.01 0.26 7 8 9 A A A Frequencies -- 121.1667 148.9274 154.2910 Red. masses -- 41.4857 35.4322 36.7763 Frc consts -- 0.3589 0.4630 0.5158 IR Inten -- 7.5354 5.1537 6.2900 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 0.07 0.10 0.15 -0.01 0.39 -0.05 -0.33 0.05 2 13 -0.22 0.07 0.01 0.21 -0.14 -0.40 -0.03 -0.13 -0.02 3 17 -0.13 0.02 0.14 0.44 -0.13 -0.03 0.19 0.62 -0.03 4 17 0.35 -0.36 -0.21 -0.05 0.11 -0.28 -0.40 -0.06 -0.05 5 17 0.34 0.24 0.02 -0.09 -0.20 0.26 0.22 -0.07 -0.04 6 35 -0.34 0.09 0.07 -0.23 0.07 0.07 0.05 0.16 0.00 7 35 0.02 -0.18 0.02 0.02 0.12 0.08 -0.16 -0.10 0.03 8 17 0.39 0.20 -0.25 -0.11 -0.10 -0.28 0.29 -0.27 0.03 10 11 12 A A A Frequencies -- 185.7887 211.1694 257.2531 Red. masses -- 35.9460 33.2945 39.7241 Frc consts -- 0.7310 0.8748 1.5489 IR Inten -- 0.9000 20.9514 9.6115 Atom AN X Y Z X Y Z X Y Z 1 13 0.39 -0.06 0.25 0.23 -0.09 -0.53 -0.18 0.06 0.41 2 13 -0.31 0.21 -0.02 0.14 -0.07 0.63 0.13 -0.21 0.10 3 17 0.10 -0.05 0.47 0.15 0.00 0.13 -0.28 0.13 0.47 4 17 0.02 0.30 -0.08 0.06 0.17 -0.02 -0.11 -0.15 -0.01 5 17 0.01 0.36 -0.03 0.05 -0.18 -0.01 0.13 -0.40 -0.03 6 35 0.05 -0.04 -0.22 -0.29 0.07 -0.08 0.00 -0.01 -0.33 7 35 -0.07 -0.16 0.00 0.05 0.07 -0.01 0.15 0.17 -0.03 8 17 -0.15 -0.26 -0.04 -0.01 -0.19 0.01 -0.02 0.17 -0.03 13 14 15 A A A Frequencies -- 288.9599 384.4447 423.9440 Red. masses -- 34.0492 29.9370 30.3828 Frc consts -- 1.6751 2.6069 3.2173 IR Inten -- 48.2772 153.3491 274.4242 Atom AN X Y Z X Y Z X Y Z 1 13 -0.38 0.08 -0.07 0.05 0.02 0.59 0.15 -0.05 -0.12 2 13 -0.04 0.10 0.30 0.22 0.09 0.56 0.86 0.12 -0.15 3 17 0.64 -0.15 0.12 -0.07 -0.02 -0.48 -0.15 0.03 0.20 4 17 -0.22 -0.28 -0.01 0.04 0.04 -0.05 -0.09 -0.10 0.02 5 17 -0.06 0.14 0.00 -0.04 0.09 -0.05 -0.09 0.19 -0.01 6 35 0.07 -0.03 -0.11 -0.02 -0.01 -0.10 -0.04 0.00 -0.01 7 35 -0.06 -0.06 0.01 -0.06 -0.06 -0.02 -0.14 -0.14 0.01 8 17 -0.08 0.34 -0.05 0.02 -0.06 -0.05 -0.04 0.14 0.01 16 17 18 A A A Frequencies -- 492.9235 574.3205 614.4544 Red. masses -- 29.9247 29.4081 29.1095 Frc consts -- 4.2839 5.7151 6.4754 IR Inten -- 107.0401 121.9059 197.0594 Atom AN X Y Z X Y Z X Y Z 1 13 0.75 -0.17 0.01 0.03 -0.09 0.01 0.20 0.83 -0.05 2 13 -0.24 -0.07 0.05 -0.04 0.85 -0.05 0.00 0.09 -0.01 3 17 -0.05 0.01 -0.12 0.00 -0.02 -0.02 0.00 -0.01 0.00 4 17 -0.29 -0.29 0.03 0.01 0.02 0.00 -0.24 -0.27 0.03 5 17 0.01 -0.01 0.00 0.13 -0.48 0.03 0.01 -0.05 0.00 6 35 -0.01 0.01 0.03 0.00 -0.01 0.01 0.00 -0.01 0.00 7 35 0.04 0.04 0.00 -0.06 -0.07 0.00 -0.01 -0.01 0.00 8 17 -0.13 0.38 -0.01 -0.02 0.06 0.00 0.09 -0.35 0.01 ------------------- - 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 17 and mass 34.96885 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 35 and mass 78.91834 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 -- 3252.033626704.596967577.87019 X 0.99971 -0.02340 -0.00575 Y 0.02331 0.99961 -0.01507 Z 0.00610 0.01493 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): 0.55496 0.26918 0.23816 Zero-point vibrational energy 25835.7 (Joules/Mol) 6.17489 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.64 80.46 115.20 132.68 153.71 (Kelvin) 157.68 174.33 214.27 221.99 267.31 303.83 370.13 415.75 553.13 609.96 709.21 826.32 884.06 Zero-point correction= 0.009840 (Hartree/Particle) Thermal correction to Energy= 0.022543 Thermal correction to Enthalpy= 0.023488 Thermal correction to Gibbs Free Energy= -0.034443 Sum of electronic and zero-point Energies= -2352.401259 Sum of electronic and thermal Energies= -2352.388556 Sum of electronic and thermal Enthalpies= -2352.387612 Sum of electronic and thermal Free Energies= -2352.445542 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.146 36.862 121.925 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.468 Vibrational 12.369 30.900 44.990 Vibration 1 0.593 1.986 6.943 Vibration 2 0.596 1.975 4.596 Vibration 3 0.600 1.963 3.889 Vibration 4 0.602 1.955 3.612 Vibration 5 0.606 1.944 3.326 Vibration 6 0.606 1.942 3.276 Vibration 7 0.609 1.932 3.082 Vibration 8 0.618 1.904 2.686 Vibration 9 0.620 1.898 2.619 Vibration 10 0.632 1.859 2.269 Vibration 11 0.643 1.824 2.034 Vibration 12 0.667 1.751 1.680 Vibration 13 0.686 1.694 1.480 Vibration 14 0.753 1.503 1.022 Vibration 15 0.786 1.418 0.879 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 0.695872D+16 15.842529 36.478771 Total V=0 0.233748D+21 20.368747 46.900774 Vib (Bot) 0.583415D+01 0.765978 1.763728 Vib (Bot) 1 0.120991D+02 1.082752 2.493128 Vib (Bot) 2 0.369430D+01 0.567532 1.306791 Vib (Bot) 3 0.257211D+01 0.410289 0.944726 Vib (Bot) 4 0.222870D+01 0.348052 0.801419 Vib (Bot) 5 0.191843D+01 0.282945 0.651505 Vib (Bot) 6 0.186903D+01 0.271615 0.625418 Vib (Bot) 7 0.168612D+01 0.226889 0.522432 Vib (Bot) 8 0.136195D+01 0.134161 0.308917 Vib (Bot) 9 0.131255D+01 0.118116 0.271971 Vib (Bot) 10 0.107888D+01 0.032973 0.075924 Vib (Bot) 11 0.940113D+00 -0.026820 -0.061756 Vib (Bot) 12 0.756037D+00 -0.121457 -0.279664 Vib (Bot) 13 0.662174D+00 -0.179028 -0.412227 Vib (Bot) 14 0.468836D+00 -0.328979 -0.757501 Vib (Bot) 15 0.412929D+00 -0.384125 -0.884479 Vib (Bot) 16 0.335513D+00 -0.474290 -1.092093 Vib (Bot) 17 0.266834D+00 -0.573759 -1.321130 Vib (Bot) 18 0.239393D+00 -0.620889 -1.429650 Vib (V=0) 0.195973D+06 5.292196 12.185731 Vib (V=0) 1 0.126094D+02 1.100694 2.534441 Vib (V=0) 2 0.422798D+01 0.626133 1.441725 Vib (V=0) 3 0.312026D+01 0.494190 1.137915 Vib (V=0) 4 0.278410D+01 0.444685 1.023924 Vib (V=0) 5 0.248251D+01 0.394891 0.909271 Vib (V=0) 6 0.243475D+01 0.386454 0.889844 Vib (V=0) 7 0.225870D+01 0.353858 0.814788 Vib (V=0) 8 0.195083D+01 0.290219 0.668254 Vib (V=0) 9 0.190456D+01 0.279794 0.644250 Vib (V=0) 10 0.168911D+01 0.227658 0.524202 Vib (V=0) 11 0.156481D+01 0.194461 0.447762 Vib (V=0) 12 0.140642D+01 0.148114 0.341046 Vib (V=0) 13 0.132974D+01 0.123768 0.284986 Vib (V=0) 14 0.118543D+01 0.073874 0.170101 Vib (V=0) 15 0.114847D+01 0.060119 0.138429 Vib (V=0) 16 0.110214D+01 0.042236 0.097251 Vib (V=0) 17 0.106675D+01 0.028061 0.064612 Vib (V=0) 18 0.105435D+01 0.022987 0.052929 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460133D+07 6.662884 15.341857 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000018452 0.000003057 -0.000026953 2 13 0.000001319 0.000009037 -0.000004586 3 17 0.000013789 -0.000008525 0.000023493 4 17 0.000004132 -0.000002613 -0.000005123 5 17 -0.000004685 0.000000012 -0.000009186 6 35 -0.000000814 -0.000002631 0.000003985 7 35 0.000000064 0.000000536 0.000012982 8 17 0.000004646 0.000001127 0.000005389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026953 RMS 0.000009992 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 --- 0.00051 0.00499 0.01061 0.01616 0.01625 Eigenvalues --- 0.01990 0.02359 0.02954 0.03579 0.05002 Eigenvalues --- 0.07041 0.11203 0.12345 0.17652 0.23743 Eigenvalues --- 0.28372 0.38209 0.42160 Angle between quadratic step and forces= 79.62 degrees. Linear search not attempted -- first point. TrRot= -0.000250 -0.000021 -0.000067 -0.000029 0.000031 -0.000029 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.75231 -0.00002 0.00000 0.00022 -0.00004 -3.75235 Y1 -0.45073 0.00000 0.00000 -0.00035 -0.00014 -0.45087 Z1 0.45761 -0.00003 0.00000 -0.00032 -0.00028 0.45733 X2 2.40910 0.00000 0.00000 0.00017 -0.00001 2.40909 Y2 0.98641 0.00001 0.00000 -0.00018 -0.00034 0.98607 Z2 0.36466 0.00000 0.00000 0.00019 0.00005 0.36471 X3 -0.59235 0.00001 0.00000 0.00119 0.00105 -0.59130 Y3 0.10646 -0.00001 0.00000 -0.00414 -0.00412 0.10233 Z3 3.39188 0.00002 0.00000 -0.00004 -0.00009 3.39178 X4 -6.40643 0.00000 0.00000 0.00369 0.00361 -6.40282 Y4 2.46287 0.00000 0.00000 0.00269 0.00305 2.46592 Z4 0.78838 -0.00001 0.00000 0.00039 0.00052 0.78890 X5 3.48084 0.00000 0.00000 -0.00452 -0.00447 3.47637 Y5 4.78629 0.00000 0.00000 0.00120 0.00098 4.78726 Z5 0.63863 -0.00001 0.00000 -0.00081 -0.00098 0.63765 X6 -0.77395 0.00000 0.00000 0.00099 0.00067 -0.77328 Y6 0.45982 0.00000 0.00000 -0.00341 -0.00338 0.45643 Z6 -3.05060 0.00000 0.00000 -0.00019 -0.00023 -3.05084 X7 5.33102 0.00000 0.00000 0.00387 0.00350 5.33452 Y7 -2.16569 0.00000 0.00000 0.00321 0.00287 -2.16282 Z7 0.22195 0.00001 0.00000 0.00130 0.00107 0.22302 X8 -4.83711 0.00000 0.00000 -0.00382 -0.00431 -4.84142 Y8 -4.25315 0.00000 0.00000 0.00083 0.00110 -4.25205 Z8 0.37601 0.00001 0.00000 -0.00014 -0.00006 0.37595 Item Value Threshold Converged? 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275,0.16144806,-0.00051110,-0.00264321,-0.00937237,0.00011557,0.000165 93,-0.00461785,-0.00486068,-0.00390735,0.00126779,0.00011299,-0.000861 32,0.00277381,-0.00001045,-0.00001460,0.00071884,0.00428315,0.00384258 ,0.00050572,0.00001852,-0.00002550,0.00050650,0.00085200,0.00344347,0. 00821756\\0.00001845,-0.00000306,0.00002695,-0.00000132,-0.00000904,0. 00000459,-0.00001379,0.00000852,-0.00002349,-0.00000413,0.00000261,0.0 0000512,0.00000469,-0.00000001,0.00000919,0.00000081,0.00000263,-0.000 00398,-0.00000006,-0.00000054,-0.00001298,-0.00000465,-0.00000113,-0.0 0000539\\\@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 2 minutes 50.7 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Feb 7 12:45:17 2015.