Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89503/Gau-17689.inp" -scrdir="/home/scan-user-1/run/89503/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17690. 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.6648055.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 5 Optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.50396 -0.60918 -0.00004 Al -1.50398 0.60923 0.00004 Cl 1.74752 -2.68874 0.00002 Cl -1.74777 2.68877 -0.00002 Br 3.29218 0.79659 0. Cl -0.00001 0.00012 1.62732 Br -3.29207 -0.79672 -0.00001 Cl 0.00004 0.00009 -1.62729 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 1.503955 -0.609175 -0.000042 2 13 0 -1.503981 0.609227 0.000042 3 17 0 1.747523 -2.688742 0.000023 4 17 0 -1.747773 2.688769 -0.000018 5 35 0 3.292185 0.796585 0.000001 6 17 0 -0.000012 0.000119 1.627316 7 35 0 -3.292066 -0.796720 -0.000014 8 17 0 0.000037 0.000092 -1.627293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245332 0.000000 3 Cl 2.093782 4.631293 0.000000 4 Cl 4.631433 2.093784 6.413635 0.000000 5 Br 2.274627 4.799824 3.812281 5.383450 0.000000 6 Cl 2.298141 2.298033 3.596100 3.596071 3.757802 7 Br 4.799687 2.274629 5.383048 3.812279 6.774288 8 Cl 2.298026 2.298115 3.596066 3.596088 3.757755 6 7 8 6 Cl 0.000000 7 Br 3.757762 0.000000 8 Cl 3.254609 3.757777 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 1.503955 -0.609175 -0.000042 2 13 0 -1.503981 0.609227 0.000042 3 17 0 1.747523 -2.688742 0.000023 4 17 0 -1.747773 2.688769 -0.000018 5 35 0 3.292185 0.796585 0.000001 6 17 0 -0.000012 0.000119 1.627316 7 35 0 -3.292066 -0.796720 -0.000014 8 17 0 0.000037 0.000092 -1.627293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238438 0.2263811 0.1891301 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 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 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 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 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 **** 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 823.9694117112 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -2352.41629861 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=31161987. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.62D+01 3.20D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 9.31D+00 8.52D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.78D-01 1.13D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 4.10D-03 1.18D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 6.29D-06 5.22D-04. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 9.39D-09 2.31D-05. 7 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.04D-11 7.30D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.16D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 152 with 27 vectors. Isotropic polarizability for W= 0.000000 104.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59185-101.59183-101.53721-101.53720 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52758 -9.52752 -9.47097 -9.47096 Alpha occ. eigenvalues -- -7.28555 -7.28553 -7.28467 -7.28466 -7.28124 Alpha occ. eigenvalues -- -7.28121 -7.23059 -7.23059 -7.22593 -7.22593 Alpha occ. eigenvalues -- -7.22572 -7.22571 -4.25131 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91068 -0.88778 -0.83727 -0.83553 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51124 -0.50848 -0.46395 -0.43352 Alpha occ. eigenvalues -- -0.42997 -0.41238 -0.40893 -0.40143 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35271 -0.34931 -0.34823 Alpha occ. eigenvalues -- -0.32584 -0.32054 -0.32036 -0.31845 Alpha virt. eigenvalues -- -0.06385 -0.04768 -0.03206 0.01408 0.01971 Alpha virt. eigenvalues -- 0.02806 0.03035 0.05056 0.08428 0.11544 Alpha virt. eigenvalues -- 0.13242 0.14618 0.15181 0.16957 0.18324 Alpha virt. eigenvalues -- 0.19617 0.27902 0.32943 0.33017 0.33246 Alpha virt. eigenvalues -- 0.33674 0.35194 0.37258 0.37423 0.37830 Alpha virt. eigenvalues -- 0.41233 0.43375 0.44135 0.47425 0.47873 Alpha virt. eigenvalues -- 0.49369 0.52523 0.53268 0.53314 0.53585 Alpha virt. eigenvalues -- 0.54344 0.55200 0.55377 0.58853 0.61792 Alpha virt. eigenvalues -- 0.61941 0.63476 0.63954 0.64568 0.64677 Alpha virt. eigenvalues -- 0.67047 0.68884 0.74317 0.79833 0.80541 Alpha virt. eigenvalues -- 0.81851 0.84457 0.84683 0.84805 0.85501 Alpha virt. eigenvalues -- 0.85655 0.86736 0.89814 0.95096 0.95469 Alpha virt. eigenvalues -- 0.96896 0.97993 1.05161 1.06564 1.09200 Alpha virt. eigenvalues -- 1.14466 1.25526 1.25847 19.29769 19.40994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291021 -0.044004 0.419847 -0.004646 0.448375 0.199151 2 Al -0.044004 11.291022 -0.004646 0.419848 -0.001672 0.199194 3 Cl 0.419847 -0.004646 16.823165 -0.000003 -0.017330 -0.018515 4 Cl -0.004646 0.419848 -0.000003 16.823166 0.000001 -0.018517 5 Br 0.448375 -0.001672 -0.017330 0.000001 6.756360 -0.017999 6 Cl 0.199151 0.199194 -0.018515 -0.018517 -0.017999 16.883729 7 Br -0.001671 0.448373 0.000001 -0.017330 -0.000003 -0.018001 8 Cl 0.199194 0.199157 -0.018517 -0.018516 -0.018001 -0.050041 7 8 1 Al -0.001671 0.199194 2 Al 0.448373 0.199157 3 Cl 0.000001 -0.018517 4 Cl -0.017330 -0.018516 5 Br -0.000003 -0.018001 6 Cl -0.018001 -0.050041 7 Br 6.756366 -0.018000 8 Cl -0.018000 16.883710 Mulliken charges: 1 1 Al 0.492733 2 Al 0.492728 3 Cl -0.184002 4 Cl -0.184004 5 Br -0.149731 6 Cl -0.159001 7 Br -0.149735 8 Cl -0.158987 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492733 2 Al 0.492728 3 Cl -0.184002 4 Cl -0.184004 5 Br -0.149731 6 Cl -0.159001 7 Br -0.149735 8 Cl -0.158987 APT charges: 1 1 Al 1.822570 2 Al 1.822570 3 Cl -0.580745 4 Cl -0.580750 5 Br -0.519508 6 Cl -0.722317 7 Br -0.519507 8 Cl -0.722313 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822570 2 Al 1.822570 3 Cl -0.580745 4 Cl -0.580750 5 Br -0.519508 6 Cl -0.722317 7 Br -0.519507 8 Cl -0.722313 Electronic spatial extent (au): = 2636.8315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9629 YY= -114.5757 ZZ= -102.9046 XY= 0.3469 XZ= -0.0004 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4819 YY= -3.0946 ZZ= 8.5765 XY= 0.3469 XZ= -0.0004 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0043 YYY= -0.0054 ZZZ= -0.0008 XYY= 0.0025 XXY= -0.0021 XXZ= -0.0001 XZZ= 0.0014 YZZ= -0.0013 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.9551 YYYY= -1434.0169 ZZZZ= -521.3806 XXXY= 194.1652 XXXZ= 0.0007 YYYX= 216.1925 YYYZ= -0.0002 ZZZX= 0.0018 ZZZY= 0.0006 XXYY= -743.5480 XXZZ= -568.9876 YYZZ= -325.7468 XXYZ= 0.0017 YYXZ= 0.0007 ZZXY= 54.2075 N-N= 8.239694117112D+02 E-N=-7.231366757844D+03 KE= 2.329924573104D+03 Exact polarizability: 124.309 7.243 112.024 0.000 0.000 78.170 Approx polarizability: 156.627 19.620 158.274 0.001 0.000 111.062 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1517 -0.0044 -0.0041 0.0008 1.4127 2.0500 Low frequencies --- 18.1469 49.1064 73.0085 Diagonal vibrational polarizability: 97.9186159 72.4356875 41.2786016 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 18.1469 49.1064 73.0085 Red. masses -- 43.7768 46.9368 52.2012 Frc consts -- 0.0085 0.0667 0.1639 IR Inten -- 0.4656 0.0685 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.07 -0.12 0.00 0.00 0.00 0.16 0.19 0.15 0.00 2 13 0.07 -0.12 0.00 0.00 0.00 0.16 -0.19 -0.15 0.00 3 17 0.47 -0.07 0.00 0.00 0.00 0.55 0.45 0.17 0.00 4 17 0.47 -0.07 0.00 0.00 0.00 0.55 -0.45 -0.17 0.00 5 35 -0.21 0.24 0.00 0.00 0.00 -0.38 0.43 -0.13 0.00 6 17 -0.04 -0.39 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 7 35 -0.21 0.24 0.00 0.00 0.00 -0.38 -0.43 0.13 0.00 8 17 -0.04 -0.39 0.00 0.00 0.00 0.17 0.00 0.00 0.07 4 5 6 A A A Frequencies -- 105.1046 109.2763 117.2028 Red. masses -- 39.5415 36.5443 34.7092 Frc consts -- 0.2574 0.2571 0.2809 IR Inten -- 0.0000 0.0000 8.6599 Atom AN X Y Z X Y Z X Y Z 1 13 -0.06 -0.29 0.00 0.00 0.00 -0.11 0.00 0.00 -0.33 2 13 0.06 0.29 0.00 0.00 0.00 0.11 0.00 0.00 -0.33 3 17 0.54 -0.22 0.00 0.00 0.00 -0.22 0.00 0.00 0.41 4 17 -0.54 0.22 0.00 0.00 0.00 0.22 0.00 0.00 0.41 5 35 -0.21 -0.15 0.00 0.00 0.00 0.14 0.00 0.00 0.13 6 17 0.00 0.00 -0.04 0.33 0.56 0.00 0.00 0.00 -0.45 7 35 0.21 0.15 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 8 17 0.00 0.00 0.04 -0.33 -0.56 0.00 0.00 0.00 -0.45 7 8 9 A A A Frequencies -- 119.8074 157.0528 159.5002 Red. masses -- 37.6718 31.2766 39.4046 Frc consts -- 0.3186 0.4545 0.5906 IR Inten -- 12.7429 0.0000 6.3786 Atom AN X Y Z X Y Z X Y Z 1 13 -0.25 0.19 0.00 0.00 0.00 0.52 0.03 0.18 0.00 2 13 -0.25 0.19 0.00 0.00 0.00 -0.52 0.03 0.18 0.00 3 17 0.42 0.28 0.00 0.00 0.00 -0.27 -0.25 0.16 0.00 4 17 0.42 0.28 0.00 0.00 0.00 0.27 -0.25 0.16 0.00 5 35 0.04 -0.22 0.00 0.00 0.00 -0.09 0.22 0.09 0.00 6 17 -0.32 0.06 0.00 -0.32 0.21 0.00 -0.28 -0.49 0.00 7 35 0.04 -0.22 0.00 0.00 0.00 0.09 0.22 0.09 0.00 8 17 -0.32 0.06 0.00 0.32 -0.21 0.00 -0.28 -0.49 0.00 10 11 12 A A A Frequencies -- 191.7763 263.7537 280.2547 Red. masses -- 36.5459 31.0286 37.8857 Frc consts -- 0.7919 1.2718 1.7532 IR Inten -- 0.0000 0.0000 28.5399 Atom AN X Y Z X Y Z X Y Z 1 13 -0.31 0.30 0.00 0.00 0.00 0.50 -0.03 0.21 0.00 2 13 0.31 -0.30 0.00 0.00 0.00 -0.50 -0.03 0.21 0.00 3 17 0.07 0.43 0.00 0.00 0.00 0.04 -0.07 0.38 0.00 4 17 -0.07 -0.43 0.00 0.00 0.00 -0.04 -0.07 0.38 0.00 5 35 -0.13 -0.18 0.00 0.00 0.00 0.01 -0.16 -0.13 0.00 6 17 0.00 0.00 0.27 0.46 -0.19 0.00 0.45 -0.25 0.00 7 35 0.13 0.18 0.00 0.00 0.00 -0.01 -0.16 -0.13 0.00 8 17 0.00 0.00 -0.27 -0.46 0.19 0.00 0.45 -0.25 0.00 13 14 15 A A A Frequencies -- 307.8359 412.7482 421.3073 Red. masses -- 36.4783 29.3573 30.1817 Frc consts -- 2.0367 2.9467 3.1564 IR Inten -- 0.0000 149.0783 438.7186 Atom AN X Y Z X Y Z X Y Z 1 13 -0.10 -0.11 0.00 0.00 0.00 0.59 0.64 -0.02 0.00 2 13 0.10 0.11 0.00 0.00 0.00 0.59 0.64 -0.02 0.00 3 17 0.06 -0.24 0.00 0.00 0.00 -0.04 -0.04 0.15 0.00 4 17 -0.06 0.24 0.00 0.00 0.00 -0.04 -0.04 0.15 0.00 5 35 0.12 0.09 0.00 0.00 0.00 -0.02 -0.11 -0.09 0.00 6 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.20 0.06 0.00 7 35 -0.12 -0.09 0.00 0.00 0.00 -0.02 -0.11 -0.09 0.00 8 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.20 0.06 0.00 16 17 18 A A A Frequencies -- 459.3138 574.1988 579.0250 Red. masses -- 29.6271 29.3879 29.3560 Frc consts -- 3.6826 5.7088 5.7989 IR Inten -- 0.0000 0.0000 316.0994 Atom AN X Y Z X Y Z X Y Z 1 13 0.66 0.03 0.00 0.02 0.60 0.00 0.10 0.60 0.00 2 13 -0.66 -0.03 0.00 -0.02 -0.60 0.00 0.10 0.60 0.00 3 17 -0.04 0.09 0.00 0.04 -0.36 0.00 0.03 -0.34 0.00 4 17 0.04 -0.09 0.00 -0.04 0.36 0.00 0.03 -0.34 0.00 5 35 -0.11 -0.08 0.00 -0.04 -0.04 0.00 -0.05 -0.04 0.00 6 17 0.00 0.00 0.19 0.00 0.00 -0.03 0.00 -0.02 0.00 7 35 0.11 0.08 0.00 0.04 0.04 0.00 -0.05 -0.04 0.00 8 17 0.00 0.00 -0.19 0.00 0.00 0.03 0.00 -0.02 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 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 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 -- 2892.937427972.138329542.32880 X 0.99968 -0.02523 0.00000 Y 0.02523 0.99968 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02994 0.01086 0.00908 Rotational constants (GHZ): 0.62384 0.22638 0.18913 Zero-point vibrational energy 26308.4 (Joules/Mol) 6.28786 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.11 70.65 105.04 151.22 157.22 (Kelvin) 168.63 172.38 225.96 229.48 275.92 379.48 403.22 442.91 593.85 606.17 660.85 826.14 833.09 Zero-point correction= 0.010020 (Hartree/Particle) Thermal correction to Energy= 0.022566 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.034127 Sum of electronic and zero-point Energies= -2352.406278 Sum of electronic and thermal Energies= -2352.393732 Sum of electronic and thermal Enthalpies= -2352.392788 Sum of electronic and thermal Free Energies= -2352.450426 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.764 121.309 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.753 Vibrational 12.383 30.802 44.090 Vibration 1 0.593 1.986 6.827 Vibration 2 0.595 1.978 4.853 Vibration 3 0.599 1.967 4.071 Vibration 4 0.605 1.945 3.357 Vibration 5 0.606 1.942 3.282 Vibration 6 0.608 1.935 3.146 Vibration 7 0.609 1.933 3.103 Vibration 8 0.621 1.895 2.585 Vibration 9 0.621 1.892 2.556 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.739 1.637 Vibration 12 0.680 1.710 1.532 Vibration 13 0.698 1.659 1.374 Vibration 14 0.777 1.443 0.917 Vibration 15 0.784 1.424 0.888 Vibration 16 0.817 1.340 0.768 Vibration 17 0.931 1.087 0.496 Vibration 18 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.498288D+16 15.697480 36.144784 Total V=0 0.202538D+21 20.306506 46.757457 Vib (Bot) 0.361978D+01 0.558682 1.286412 Vib (Bot) 1 0.114157D+02 1.057501 2.434986 Vib (Bot) 2 0.421006D+01 0.624288 1.437476 Vib (Bot) 3 0.282374D+01 0.450825 1.038062 Vib (Bot) 4 0.195063D+01 0.290175 0.668152 Vib (Bot) 5 0.187454D+01 0.272895 0.628365 Vib (Bot) 6 0.174474D+01 0.241731 0.556606 Vib (Bot) 7 0.170579D+01 0.231926 0.534030 Vib (Bot) 8 0.128840D+01 0.110052 0.253403 Vib (Bot) 9 0.126769D+01 0.103013 0.237196 Vib (Bot) 10 0.104294D+01 0.018258 0.042040 Vib (Bot) 11 0.735046D+00 -0.133686 -0.307823 Vib (Bot) 12 0.685933D+00 -0.163718 -0.376975 Vib (Bot) 13 0.615035D+00 -0.211100 -0.486077 Vib (Bot) 14 0.427761D+00 -0.368798 -0.849190 Vib (Bot) 15 0.416356D+00 -0.380535 -0.876215 Vib (Bot) 16 0.370519D+00 -0.431189 -0.992850 Vib (Bot) 17 0.266922D+00 -0.573615 -1.320797 Vib (Bot) 18 0.263427D+00 -0.579339 -1.333978 Vib (V=0) 0.147132D+06 5.167707 11.899086 Vib (V=0) 1 0.119266D+02 1.076517 2.478772 Vib (V=0) 2 0.473964D+01 0.675746 1.555962 Vib (V=0) 3 0.336767D+01 0.527329 1.214220 Vib (V=0) 4 0.251369D+01 0.400312 0.921753 Vib (V=0) 5 0.244008D+01 0.387404 0.892031 Vib (V=0) 6 0.231497D+01 0.364546 0.839397 Vib (V=0) 7 0.227756D+01 0.357470 0.823106 Vib (V=0) 8 0.188202D+01 0.274624 0.632346 Vib (V=0) 9 0.186273D+01 0.270150 0.622044 Vib (V=0) 10 0.165660D+01 0.219217 0.504766 Vib (V=0) 11 0.138898D+01 0.142697 0.328572 Vib (V=0) 12 0.134883D+01 0.129956 0.299234 Vib (V=0) 13 0.129263D+01 0.111475 0.256682 Vib (V=0) 14 0.115801D+01 0.063713 0.146705 Vib (V=0) 15 0.115066D+01 0.060945 0.140332 Vib (V=0) 16 0.112232D+01 0.050117 0.115400 Vib (V=0) 17 0.106679D+01 0.028078 0.064651 Vib (V=0) 18 0.106515D+01 0.027411 0.063115 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.531044D+07 6.725131 15.485185 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000005129 -0.000010626 0.000006979 2 13 0.000003567 0.000011739 -0.000003253 3 17 -0.000000271 -0.000001050 -0.000000109 4 17 0.000000428 0.000000921 0.000000012 5 35 -0.000000280 -0.000002401 0.000000024 6 17 0.000005358 -0.000002407 -0.000000699 7 35 0.000000282 0.000002576 0.000000046 8 17 -0.000003955 0.000001248 -0.000003000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011739 RMS 0.000004208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00059 0.00477 0.01081 0.01691 0.01729 Eigenvalues --- 0.01925 0.02250 0.02978 0.03864 0.05394 Eigenvalues --- 0.08355 0.11774 0.13760 0.19219 0.23292 Eigenvalues --- 0.26918 0.38052 0.38865 Angle between quadratic step and forces= 61.74 degrees. Linear search not attempted -- first point. TrRot= 0.000015 -0.000016 -0.000002 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.84206 -0.00001 0.00000 -0.00009 -0.00007 2.84199 Y1 -1.15117 -0.00001 0.00000 -0.00021 -0.00022 -1.15139 Z1 -0.00008 0.00001 0.00000 0.00009 0.00009 0.00001 X2 -2.84211 0.00000 0.00000 0.00005 0.00006 -2.84205 Y2 1.15127 0.00001 0.00000 0.00021 0.00019 1.15147 Z2 0.00008 0.00000 0.00000 -0.00008 -0.00008 -0.00001 X3 3.30234 0.00000 0.00000 0.00042 0.00045 3.30279 Y3 -5.08099 0.00000 0.00000 -0.00013 -0.00014 -5.08112 Z3 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 X4 -3.30281 0.00000 0.00000 -0.00004 -0.00004 -3.30285 Y4 5.08104 0.00000 0.00000 0.00018 0.00016 5.08120 Z4 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 X5 6.22133 0.00000 0.00000 -0.00032 -0.00031 6.22102 Y5 1.50533 0.00000 0.00000 0.00012 0.00011 1.50544 Z5 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 X6 -0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00003 Y6 0.00022 0.00000 0.00000 -0.00016 -0.00017 0.00005 Z6 3.07518 0.00000 0.00000 -0.00002 -0.00002 3.07516 X7 -6.22110 0.00000 0.00000 0.00001 0.00003 -6.22108 Y7 -1.50558 0.00000 0.00000 0.00024 0.00022 -1.50536 Z7 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 X8 0.00007 0.00000 0.00000 -0.00011 -0.00010 -0.00003 Y8 0.00017 0.00000 0.00000 -0.00013 -0.00015 0.00002 Z8 -3.07514 0.00000 0.00000 -0.00001 -0.00002 -3.07515 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000447 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-3.539897D-09 Optimization completed. -- Stationary point found. 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R. BROWNING Job cpu time: 0 days 0 hours 3 minutes 37.6 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 6 18:19:03 2014.