Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/63614/Gau-2175.inp -scrdir=/home/scan-user-1/run/63614/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 2176. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 16-Oct-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2696073.cx1b/rwf -------------------------------------------------------------- # freq b3lyp/gen nosymm geom=connectivity gfinput pseudo=cards -------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5/1,2,3; 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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------- isomer3ifreqnew --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 4.81873 2.28168 -1.61347 Al 4.67607 0.26621 -0.67186 Cl 3.50394 -0.1053 1.02594 Cl 6.76949 -0.62037 -0.3416 Cl 4.21987 -1.33102 -2.25952 Al 6.24991 -2.30872 -1.81141 Br 7.57396 -2.2154 -3.60244 Cl 5.93132 -4.07836 -0.7338 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 4.818731 2.281679 -1.613472 2 13 0 4.676075 0.266205 -0.671857 3 17 0 3.503936 -0.105297 1.025941 4 17 0 6.769491 -0.620368 -0.341598 5 17 0 4.219867 -1.331017 -2.259520 6 13 0 6.249907 -2.308717 -1.811406 7 35 0 7.573956 -2.215401 -3.602435 8 17 0 5.931318 -4.078361 -0.733795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.229153 0.000000 3 Cl 3.793790 2.096292 0.000000 4 Cl 3.720888 2.297275 3.577612 0.000000 5 Cl 3.718547 2.297807 3.578994 3.268643 0.000000 6 Al 4.812398 3.225793 4.521720 2.298005 2.297339 7 Br 5.636574 4.810860 6.514558 3.718111 3.719606 8 Cl 6.516271 4.522690 4.977358 3.579674 3.578380 6 7 8 6 Al 0.000000 7 Br 2.229260 0.000000 8 Cl 2.096279 3.794466 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5521463 0.2509327 0.1977464 General basis read from cards: (5D, 7F) 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 0.2518010000D+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 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 **** 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 **** ====================================================================================================== 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 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 13 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. ====================================================================================================== Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 831.1427825006 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= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37523646. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41506976 A.U. after 12 cycles Convg = 0.6317D-08 -V/T = 2.0096 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= 4245. 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=37079550. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 8.83D+01 3.12D+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= 8.58D+00 6.45D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.11D-01 6.69D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 1.42D-03 6.31D-03. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 1.68D-06 2.54D-04. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 3.57D-09 1.50D-05. 5 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 3.51D-12 3.71D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 4.77D-15 1.23D-08. Inverted reduced A of dimension 150 with in-core refinement. Isotropic polarizability for W= 0.000000 103.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.58913-101.58911-101.53446-101.53439 -56.15956 Alpha occ. eigenvalues -- -56.15952 -9.52489 -9.52483 -9.46820 -9.46813 Alpha occ. eigenvalues -- -7.28279 -7.28277 -7.28205 -7.28204 -7.27854 Alpha occ. eigenvalues -- -7.27851 -7.22781 -7.22774 -7.22316 -7.22309 Alpha occ. eigenvalues -- -7.22297 -7.22290 -4.24830 -4.24826 -2.80216 Alpha occ. eigenvalues -- -2.80213 -2.80153 -2.80149 -2.79979 -2.79976 Alpha occ. eigenvalues -- -0.90820 -0.88553 -0.83449 -0.83290 -0.78609 Alpha occ. eigenvalues -- -0.78519 -0.50865 -0.50712 -0.46176 -0.43418 Alpha occ. eigenvalues -- -0.42486 -0.41170 -0.40994 -0.39936 -0.38889 Alpha occ. eigenvalues -- -0.37385 -0.35243 -0.35142 -0.34799 -0.34774 Alpha occ. eigenvalues -- -0.32647 -0.32640 -0.32333 -0.32180 Alpha virt. eigenvalues -- -0.05786 -0.04162 -0.02831 0.01555 0.02083 Alpha virt. eigenvalues -- 0.03097 0.03416 0.05727 0.08503 0.11545 Alpha virt. eigenvalues -- 0.13515 0.14708 0.15295 0.17107 0.18456 Alpha virt. eigenvalues -- 0.19858 0.27989 0.32836 0.33125 0.33787 Alpha virt. eigenvalues -- 0.33975 0.34601 0.36791 0.37593 0.38139 Alpha virt. eigenvalues -- 0.40512 0.43568 0.43632 0.47657 0.47868 Alpha virt. eigenvalues -- 0.50945 0.51238 0.52232 0.54007 0.54314 Alpha virt. eigenvalues -- 0.54684 0.55510 0.55627 0.58591 0.62285 Alpha virt. eigenvalues -- 0.62292 0.63473 0.64450 0.65378 0.65512 Alpha virt. eigenvalues -- 0.67950 0.69033 0.75972 0.80144 0.80822 Alpha virt. eigenvalues -- 0.81767 0.84598 0.84797 0.85857 0.85936 Alpha virt. eigenvalues -- 0.86127 0.86285 0.89933 0.95425 0.95546 Alpha virt. eigenvalues -- 0.97526 0.98097 1.05572 1.07009 1.09460 Alpha virt. eigenvalues -- 1.14647 1.25628 1.26215 19.19348 19.56411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.717314 0.464523 -0.017287 -0.019195 -0.019309 -0.002033 2 Al 0.464523 11.291566 0.420014 0.199873 0.199653 -0.043262 3 Cl -0.017287 0.420014 16.830880 -0.019427 -0.019359 -0.004492 4 Cl -0.019195 0.199873 -0.019427 16.886306 -0.048602 0.199615 5 Cl -0.019309 0.199653 -0.019359 -0.048602 16.886229 0.199885 6 Al -0.002033 -0.043262 -0.004492 0.199615 0.199885 11.291478 7 Br 0.000006 -0.002023 -0.000004 -0.019330 -0.019256 0.464437 8 Cl -0.000004 -0.004494 0.000013 -0.019325 -0.019389 0.420045 7 8 1 Br 0.000006 -0.000004 2 Al -0.002023 -0.004494 3 Cl -0.000004 0.000013 4 Cl -0.019330 -0.019325 5 Cl -0.019256 -0.019389 6 Al 0.464437 0.420045 7 Br 6.717580 -0.017258 8 Cl -0.017258 16.830614 Mulliken atomic charges: 1 1 Br -0.124016 2 Al 0.474149 3 Cl -0.190338 4 Cl -0.159915 5 Cl -0.159852 6 Al 0.474326 7 Br -0.124152 8 Cl -0.190203 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.124016 2 Al 0.474149 3 Cl -0.190338 4 Cl -0.159915 5 Cl -0.159852 6 Al 0.474326 7 Br -0.124152 8 Cl -0.190203 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Br -0.514894 2 Al 1.819490 3 Cl -0.583829 4 Cl -0.720809 5 Cl -0.720856 6 Al 1.819579 7 Br -0.514961 8 Cl -0.583721 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Br -0.514894 2 Al 1.819490 3 Cl -0.583829 4 Cl -0.720809 5 Cl -0.720856 6 Al 1.819579 7 Br -0.514961 8 Cl -0.583721 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 14454.2646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1514 Y= 0.2136 Z= -0.2795 Tot= 0.3830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.0118 YY= -115.0216 ZZ= -109.7743 XY= 3.5212 XZ= 3.7140 YZ= 1.0331 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2575 YY= -4.7524 ZZ= 0.4949 XY= 3.5212 XZ= 3.7140 YZ= 1.0331 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1764.0458 YYY= 333.5332 ZZZ= 434.0099 XYY= -637.5707 XXY= 135.7202 XXZ= 190.4666 XZZ= -616.6811 YZZ= 104.0239 YYZ= 148.1095 XYZ= -3.0527 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20694.1931 YYYY= -3030.2979 ZZZZ= -2409.3658 XXXY= 2336.6052 XXXZ= 3097.0744 YYYX= 2247.8910 YYYZ= -607.8593 ZZZX= 2741.8289 ZZZY= -597.8525 XXYY= -4232.8009 XXZZ= -4073.4057 YYZZ= -887.8914 XXYZ= -269.9254 YYXZ= 941.6724 ZZXY= 731.2055 N-N= 8.311427825006D+02 E-N=-7.245953791608D+03 KE= 2.329998307914D+03 Exact polarizability: 93.203 -6.550 114.590 -17.413 -4.804 103.175 Approx polarizability: 127.282 0.419 148.598 -21.275 -14.423 144.993 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 741 LenP2D= 5781. 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 --- -25.6159 -21.0402 -19.5577 -13.7500 -0.0017 -0.0008 Low frequencies --- 0.0009 47.3233 77.8191 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -21.0386 46.9168 77.8191 Red. masses -- 52.0954 42.5881 41.9069 Frc consts -- 0.0136 0.0552 0.1495 IR Inten -- 0.4492 0.0000 0.0002 Atom AN X Y Z X Y Z X Y Z 1 35 0.27 -0.23 -0.27 0.24 0.07 0.18 -0.16 0.20 0.14 2 13 -0.05 -0.04 0.08 -0.13 -0.04 -0.10 -0.05 0.12 0.02 3 17 -0.15 0.34 0.08 -0.47 -0.13 -0.35 -0.18 0.58 0.03 4 17 -0.15 -0.22 0.28 -0.07 0.11 0.05 -0.12 -0.10 0.06 5 17 -0.15 -0.22 0.28 0.06 -0.11 -0.05 0.01 -0.06 0.15 6 13 -0.03 -0.07 0.07 0.13 0.04 0.10 0.08 -0.08 -0.07 7 35 -0.13 0.42 0.02 -0.24 -0.07 -0.18 0.12 -0.25 -0.06 8 17 0.21 -0.26 -0.18 0.47 0.13 0.35 0.37 -0.32 -0.37 4 5 6 A A A Frequencies -- 97.2462 98.3490 119.0799 Red. masses -- 40.6752 38.2085 38.8904 Frc consts -- 0.2266 0.2177 0.3249 IR Inten -- 0.5896 3.9204 14.0960 Atom AN X Y Z X Y Z X Y Z 1 35 -0.10 0.29 0.03 -0.18 -0.04 -0.13 -0.11 -0.11 0.18 2 13 0.22 0.07 -0.33 0.22 0.06 0.16 0.13 -0.22 -0.09 3 17 0.28 -0.10 -0.34 -0.06 -0.02 -0.06 -0.08 0.53 -0.08 4 17 0.09 -0.15 -0.08 0.11 -0.19 0.56 0.13 -0.22 -0.10 5 17 0.08 -0.16 -0.06 0.48 0.34 -0.12 0.14 -0.22 -0.10 6 13 -0.07 -0.34 0.21 0.22 0.05 0.17 0.14 -0.21 -0.10 7 35 -0.18 0.18 0.18 -0.18 -0.05 -0.13 0.08 0.16 -0.17 8 17 0.05 -0.44 0.10 -0.06 -0.03 -0.05 -0.34 0.16 0.39 7 8 9 A A A Frequencies -- 127.5662 152.7757 161.6033 Red. masses -- 34.2096 31.0216 40.7189 Frc consts -- 0.3280 0.4266 0.6265 IR Inten -- 5.3077 0.0001 5.7271 Atom AN X Y Z X Y Z X Y Z 1 35 0.02 0.01 0.01 -0.06 -0.02 -0.05 0.01 -0.25 0.08 2 13 -0.17 -0.05 -0.13 0.42 0.12 0.31 -0.03 -0.14 0.09 3 17 0.32 0.09 0.24 -0.23 -0.06 -0.17 -0.14 0.26 0.10 4 17 -0.40 -0.31 0.15 0.17 -0.28 -0.13 0.22 0.31 -0.40 5 17 -0.06 0.18 -0.49 -0.17 0.28 0.13 0.22 0.31 -0.40 6 13 -0.18 -0.05 -0.13 -0.42 -0.12 -0.31 -0.10 -0.04 0.14 7 35 0.02 0.00 0.01 0.06 0.02 0.05 -0.16 0.03 0.21 8 17 0.32 0.09 0.24 0.22 0.06 0.17 0.16 -0.24 -0.12 10 11 12 A A A Frequencies -- 193.8168 262.5426 284.5071 Red. masses -- 35.0915 31.3114 38.0631 Frc consts -- 0.7767 1.2716 1.8153 IR Inten -- 1.3766 0.0005 38.2456 Atom AN X Y Z X Y Z X Y Z 1 35 0.05 0.14 -0.12 0.02 0.00 0.01 -0.01 -0.19 0.09 2 13 -0.26 0.22 0.27 0.38 0.11 0.28 0.13 -0.03 -0.16 3 17 -0.21 -0.16 0.33 0.03 0.01 0.02 0.21 0.05 -0.29 4 17 -0.17 0.02 -0.27 -0.25 0.41 0.18 -0.26 0.42 0.19 5 17 0.28 0.14 0.07 0.25 -0.41 -0.18 -0.26 0.43 0.19 6 13 0.12 -0.41 -0.01 -0.38 -0.10 -0.28 0.01 -0.20 0.06 7 35 0.09 0.07 -0.15 -0.02 -0.01 -0.01 0.12 0.01 -0.17 8 17 -0.12 -0.31 0.27 -0.03 -0.01 -0.02 -0.04 -0.31 0.18 13 14 15 A A A Frequencies -- 312.4666 411.7631 437.0297 Red. masses -- 36.4311 29.3997 30.6101 Frc consts -- 2.0957 2.9369 3.4446 IR Inten -- 0.8916 150.0508 416.2591 Atom AN X Y Z X Y Z X Y Z 1 35 0.01 0.12 -0.06 0.01 0.01 0.01 0.01 0.13 -0.06 2 13 -0.04 -0.06 0.08 -0.46 -0.14 -0.35 0.26 -0.56 -0.13 3 17 -0.16 -0.02 0.22 0.03 0.01 0.02 -0.13 -0.02 0.18 4 17 0.51 0.17 0.33 0.30 0.09 0.22 -0.09 0.14 0.06 5 17 -0.47 -0.11 -0.41 0.29 0.08 0.24 -0.09 0.15 0.06 6 13 -0.04 -0.06 0.08 -0.46 -0.13 -0.35 0.35 -0.43 -0.30 7 35 0.08 0.00 -0.11 0.01 0.00 0.01 -0.09 0.00 0.12 8 17 -0.02 -0.24 0.12 0.03 0.01 0.02 0.02 0.20 -0.10 16 17 18 A A A Frequencies -- 479.0045 580.9058 591.7750 Red. masses -- 29.8454 29.5003 29.3789 Frc consts -- 4.0347 5.8653 6.0618 IR Inten -- 5.7453 3.5583 309.7643 Atom AN X Y Z X Y Z X Y Z 1 35 -0.01 -0.12 0.05 0.01 0.08 -0.04 -0.01 -0.08 0.04 2 13 -0.26 0.58 0.13 -0.25 -0.32 0.45 0.27 0.31 -0.48 3 17 0.11 0.01 -0.15 0.18 0.06 -0.26 -0.18 -0.06 0.27 4 17 0.13 0.03 0.10 0.00 0.00 0.00 -0.02 -0.01 0.01 5 17 -0.13 -0.04 -0.09 0.00 0.00 0.00 0.00 -0.01 0.02 6 13 0.36 -0.43 -0.32 0.23 0.38 -0.45 0.21 0.39 -0.42 7 35 -0.08 0.00 0.11 -0.05 -0.01 0.07 -0.05 -0.01 0.07 8 17 0.01 0.17 -0.08 -0.05 -0.28 0.17 -0.05 -0.26 0.17 ------------------- - 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 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 13 and mass 26.98154 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 -- 3268.592447192.133209126.54187 X -0.48843 -0.39138 0.77990 Y 0.79806 -0.56182 0.21786 Z 0.35290 0.72882 0.58676 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02650 0.01204 0.00949 Rotational constants (GHZ): 0.55215 0.25093 0.19775 1 imaginary frequencies ignored. Zero-point vibrational energy 26528.2 (Joules/Mol) 6.34039 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.50 111.96 139.92 141.50 171.33 (Kelvin) 183.54 219.81 232.51 278.86 377.74 409.34 449.57 592.43 628.79 689.18 835.79 851.43 Zero-point correction= 0.010104 (Hartree/Particle) Thermal correction to Energy= 0.021710 Thermal correction to Enthalpy= 0.022654 Thermal correction to Gibbs Free Energy= -0.031726 Sum of electronic and zero-point Energies= -2352.404966 Sum of electronic and thermal Energies= -2352.393359 Sum of electronic and thermal Enthalpies= -2352.392415 Sum of electronic and thermal Free Energies= -2352.446795 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.623 34.649 114.453 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.728 Vibrational 11.846 28.687 37.258 Vibration 1 0.595 1.979 4.943 Vibration 2 0.599 1.964 3.945 Vibration 3 0.603 1.951 3.509 Vibration 4 0.604 1.950 3.487 Vibration 5 0.609 1.933 3.115 Vibration 6 0.611 1.926 2.982 Vibration 7 0.619 1.900 2.637 Vibration 8 0.622 1.889 2.531 Vibration 9 0.635 1.848 2.191 Vibration 10 0.670 1.741 1.645 Vibration 11 0.683 1.702 1.506 Vibration 12 0.701 1.650 1.349 Vibration 13 0.776 1.445 0.920 Vibration 14 0.797 1.389 0.836 Vibration 15 0.835 1.297 0.713 Vibration 16 0.938 1.073 0.484 Vibration 17 0.949 1.049 0.464 Q Log10(Q) Ln(Q) Total Bot 0.391533D+15 14.592768 33.601090 Total V=0 0.173900D+20 19.240301 44.302429 Vib (Bot) 0.288066D+00 -0.540509 -1.244567 Vib (Bot) 1 0.440744D+01 0.644186 1.483294 Vib (Bot) 2 0.264732D+01 0.422807 0.973549 Vib (Bot) 3 0.211150D+01 0.324592 0.747400 Vib (Bot) 4 0.208739D+01 0.319604 0.735915 Vib (Bot) 5 0.171650D+01 0.234644 0.540288 Vib (Bot) 6 0.159908D+01 0.203870 0.469429 Vib (Bot) 7 0.132616D+01 0.122596 0.282288 Vib (Bot) 8 0.125038D+01 0.097042 0.223447 Vib (Bot) 9 0.103118D+01 0.013335 0.030704 Vib (Bot) 10 0.738881D+00 -0.131425 -0.302618 Vib (Bot) 11 0.674155D+00 -0.171240 -0.394296 Vib (Bot) 12 0.604293D+00 -0.218752 -0.503696 Vib (Bot) 13 0.429102D+00 -0.367439 -0.846060 Vib (Bot) 14 0.396493D+00 -0.401765 -0.925098 Vib (Bot) 15 0.349453D+00 -0.456612 -1.051387 Vib (Bot) 16 0.262080D+00 -0.581566 -1.339105 Vib (Bot) 17 0.254457D+00 -0.594385 -1.368622 Vib (V=0) 0.127945D+05 4.107024 9.456772 Vib (V=0) 1 0.493571D+01 0.693350 1.596496 Vib (V=0) 2 0.319413D+01 0.504352 1.161313 Vib (V=0) 3 0.266989D+01 0.426494 0.982039 Vib (V=0) 4 0.264644D+01 0.422662 0.973215 Vib (V=0) 5 0.228784D+01 0.359426 0.827609 Vib (V=0) 6 0.217543D+01 0.337545 0.777225 Vib (V=0) 7 0.191729D+01 0.282687 0.650911 Vib (V=0) 8 0.184664D+01 0.266383 0.613370 Vib (V=0) 9 0.164601D+01 0.216432 0.498353 Vib (V=0) 10 0.139216D+01 0.143689 0.330855 Vib (V=0) 11 0.133934D+01 0.126889 0.292174 Vib (V=0) 12 0.128433D+01 0.108676 0.250236 Vib (V=0) 13 0.115888D+01 0.064040 0.147458 Vib (V=0) 14 0.113813D+01 0.056191 0.129384 Vib (V=0) 15 0.111001D+01 0.045328 0.104373 Vib (V=0) 16 0.106452D+01 0.027155 0.062527 Vib (V=0) 17 0.106102D+01 0.025725 0.059235 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.524335D+07 6.719609 15.472471 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000636638 0.011792343 -0.005183953 2 13 -0.001347510 -0.011109058 0.005873672 3 17 -0.000069636 0.000650577 -0.000144915 4 17 -0.000281819 -0.000111610 -0.000148990 5 17 0.000229501 0.000033051 0.000242006 6 13 -0.007294922 -0.001257730 0.010184387 7 35 0.007699229 0.000152349 -0.010313310 8 17 0.000428518 -0.000149922 -0.000508898 ------------------------------------------------------------------- Cartesian Forces: Max 0.011792343 RMS 0.005209730 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 --- -0.00090 0.00321 0.01060 0.01379 0.01510 Eigenvalues --- 0.02109 0.02117 0.02769 0.03946 0.05409 Eigenvalues --- 0.08365 0.12019 0.13962 0.19151 0.25396 Eigenvalues --- 0.28979 0.40362 0.41621 Eigenvalue 1 is -9.03D-04 should be greater than 0.000000 Eigenvector: Y7 Y3 Z1 X1 Z8 1 0.48784 0.37541 -0.34321 0.31213 -0.23764 X8 Z4 Z5 Y8 Y1 1 0.23721 0.22481 0.21858 -0.20844 -0.18920 Quadratic step=3.020D-01 exceeds max=3.000D-01 adjusted using Lamda=-8.083D-06. Angle between NR and scaled steps= 0.21 degrees. Angle between quadratic step and forces= 73.15 degrees. Linear search not attempted -- first point. TrRot= -0.003726 -0.005876 0.005037 -0.444355 -0.000090 0.444497 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 9.10608 0.00064 0.00000 0.05770 0.05361 9.15969 Y1 4.31175 0.01179 0.00000 0.03556 0.03086 4.34261 Z1 -3.04902 -0.00518 0.00000 -0.07835 -0.07274 -3.12176 X2 8.83650 -0.00135 0.00000 -0.01984 -0.02354 8.81296 Y2 0.50305 -0.01111 0.00000 0.00171 -0.00296 0.50009 Z2 -1.26963 0.00587 0.00000 0.02329 0.02902 -1.24061 X3 6.62148 -0.00007 0.00000 -0.06105 -0.06493 6.55655 Y3 -0.19898 0.00065 0.00000 0.14685 0.14198 -0.05701 Z3 1.93875 -0.00014 0.00000 0.02092 0.02649 1.96524 X4 12.79248 -0.00028 0.00000 -0.04498 -0.04849 12.74400 Y4 -1.17233 -0.00011 0.00000 -0.05159 -0.05568 -1.22800 Z4 -0.64553 -0.00015 0.00000 0.05597 0.06209 -0.58344 X5 7.97439 0.00023 0.00000 -0.02429 -0.02731 7.94708 Y5 -2.51526 0.00003 0.00000 -0.04638 -0.05129 -2.56655 Z5 -4.26987 0.00024 0.00000 0.07139 0.07717 -4.19270 X6 11.81061 -0.00729 0.00000 0.00091 -0.00192 11.80869 Y6 -4.36284 -0.00126 0.00000 -0.02708 -0.03141 -4.39425 Z6 -3.42306 0.01018 0.00000 0.01054 0.01671 -3.40635 X7 14.31270 0.00770 0.00000 0.02179 0.01921 14.33191 Y7 -4.18650 0.00015 0.00000 0.07383 0.06973 -4.11678 Z7 -6.80762 -0.01031 0.00000 -0.06631 -0.05995 -6.86757 X8 11.20857 0.00043 0.00000 0.09587 0.09337 11.30194 Y8 -7.70699 -0.00015 0.00000 -0.09689 -0.10122 -7.80821 Z8 -1.38667 -0.00051 0.00000 -0.08504 -0.07879 -1.46546 Item Value Threshold Converged? Maximum Force 0.011792 0.000450 NO RMS Force 0.005210 0.000300 NO Maximum Displacement 0.141976 0.001800 NO RMS Displacement 0.061067 0.001200 NO Predicted change in Energy=-1.169330D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-1\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\16-Oct-2012 \0\\# freq b3lyp/gen nosymm geom=connectivity gfinput pseudo=cards\\is omer3ifreqnew\\0,1\Br,4.818731,2.281679,-1.613472\Al,4.676075,0.266205 ,-0.671857\Cl,3.503936,-0.105297,1.025941\Cl,6.769491,-0.620368,-0.341 598\Cl,4.219867,-1.331017,-2.25952\Al,6.249907,-2.308717,-1.811406\Br, 7.573956,-2.215401,-3.602435\Cl,5.931318,-4.078361,-0.733795\\Version= EM64L-G09RevB.01\HF=-2352.4150698\RMSD=6.317e-09\RMSF=5.210e-03\ZeroPo int=0.0101041\Thermal=0.0217103\Dipole=0.0595628,0.0840222,-0.1099827\ DipoleDeriv=-0.3068145,-0.0201551,0.0411231,0.034832,-0.8410218,0.1617 977,0.0207213,0.2355365,-0.3968469,1.6105544,-0.2420415,-0.3134171,-0. 2375962,2.1262542,0.0111615,-0.3154461,0.0173043,1.7216611,-0.5549253, 0.0052278,0.3168921,-0.0477918,-0.4211772,0.1029556,0.3365521,0.032505 3,-0.7753842,-0.7581785,0.2496031,-0.0396116,0.2471498,-0.860445,-0.28 74007,-0.032514,-0.2830405,-0.5438026,-0.7449957,0.2581932,-0.0401007, 0.2612891,-0.8552181,-0.2791618,-0.0464338,-0.2837941,-0.5623538,1.636 6431,-0.2389533,-0.3477446,-0.2433766,2.0686751,0.0421013,-0.3465382,0 .0364541,1.7534199,-0.5192975,0.0554299,0.2946942,-0.000159,-0.3445819 ,0.023535,0.3149846,-0.0503448,-0.6810029,-0.362986,-0.0673042,0.08816 46,-0.0143472,-0.8724853,0.2250113,0.0686741,0.2953794,-0.5156905\Pola r=93.2032904,-6.550141,114.5897657,-17.4131198,-4.8035511,103.1746529\ PG=C01 [X(Al2Br2Cl4)]\NImag=1\\0.00555626,0.00831550,0.13680309,-0.004 94226,-0.06046255,0.03332598,-0.00651209,-0.00941904,0.00496728,0.1208 3189,-0.00855085,-0.12345708,0.05536788,0.00807342,0.19482601,0.004650 41,0.05653031,-0.03266927,-0.06144663,-0.05496675,0.17903713,0.0012185 1,-0.00087479,0.00207556,-0.05507789,-0.01559016,0.06673414,0.06019088 ,-0.00303132,-0.00145560,0.00552306,-0.01476216,-0.01591004,0.02212001 ,0.01494061,0.01534514,0.00287740,0.00264997,-0.00228426,0.06642935,0. 02321097,-0.10619129,-0.07441356,-0.02248344,0.11568186,-0.00110722,0. 00311283,-0.00110996,-0.05181379,0.01479737,-0.00928913,-0.00681676,0. 00220018,0.00277008,0.08679301,0.00629087,-0.00494415,0.00344678,0.007 47752,-0.01716259,-0.00206085,0.00333347,0.00191228,-0.00059430,-0.003 56484,0.05649522,-0.00108981,0.00157804,0.00170164,-0.01498371,0.00170 793,-0.01516413,0.00612403,-0.00082304,0.00031259,0.02991687,0.0269003 6,0.05105556,0.00262090,0.00055544,0.00016059,-0.02043425,-0.01088194, -0.01566034,0.00188606,0.00160494,0.00466836,-0.00966301,-0.00548615,- 0.01144432,0.08160299,-0.00216772,-0.00833913,-0.00333941,-0.00368701, -0.02967749,-0.01868121,0.00018890,0.00021594,-0.00422029,-0.00550707, 0.00508154,-0.00193586,-0.00795934,0.05454805,-0.00003648,-0.00086116, 0.00130888,-0.00990684,-0.02260455,-0.03381720,0.00141881,-0.00438142, -0.00668025,-0.01140899,-0.00191139,-0.00387622,0.03275406,0.02547770, 0.05831208,-0.00246593,-0.00269977,-0.00130459,0.01753493,0.01641339,0 .01911286,-0.00180714,-0.00160612,-0.00312623,-0.02186537,-0.00526634, -0.00959999,-0.04942326,0.00902137,-0.01654241,0.12789109,-0.00137617, 0.00233880,-0.00059902,0.01694014,-0.01133260,-0.00482983,-0.00327693, -0.00023146,0.00273928,-0.01266063,-0.03142480,-0.02260001,0.01628602, -0.01751264,0.00285435,0.00766807,0.17840194,-0.00179598,0.00115034,-0 .00224168,0.01891143,-0.00411397,0.01285996,-0.00250357,0.00051472,-0. 00145337,-0.01511045,-0.01869105,-0.03048855,-0.01097306,-0.00122764,- 0.01718482,-0.07051060,-0.04781862,0.18777619,0.00025696,0.00074042,-0 .00001221,-0.00158933,-0.00278262,-0.00244461,0.00003067,0.00030878,0. 00068668,0.00168136,0.00026183,0.00108564,-0.00596187,0.00396869,0.005 43816,-0.05637335,-0.00466070,0.06931813,0.06128823,0.00019453,-0.0001 0165,-0.00005149,-0.00146355,0.00028011,0.00028586,0.00036544,0.000101 48,-0.00028853,0.00201066,-0.00079538,-0.00450572,0.00268695,0.0010402 2,-0.00118985,-0.00379129,-0.00674186,0.00555001,0.00298304,0.00640184 ,0.00019177,-0.00077614,0.00048915,-0.00293404,0.00203200,-0.00106485, 0.00066654,-0.00021267,-0.00017248,0.00434922,-0.00441583,-0.00530852, 0.00200224,-0.00066043,0.00054714,0.06899856,0.00671009,-0.09944982,-0 .07685330,-0.00477407,0.10795523,0.00043262,0.00026940,0.00016559,-0.0 0293947,-0.00147860,-0.00165671,0.00037567,0.00034509,0.00010792,0.002 79179,-0.00304636,-0.00000871,-0.00062756,0.00614218,-0.00171632,-0.01 349096,-0.01891981,0.01266410,0.00066733,-0.00298580,0.00357901,0.0127 9059,0.00032515,-0.00084427,0.00011476,-0.00315932,0.00243370,0.001602 45,0.00091346,0.00002226,-0.00101366,-0.00038851,-0.00916212,-0.000321 69,0.00319409,-0.00535650,0.00261633,-0.01973931,-0.11349739,0.0646362 1,-0.00081945,-0.00018477,0.00209705,0.01967390,0.12658910,0.00014495, 0.00019119,0.00036956,-0.00103684,-0.00063351,-0.00299035,-0.00010195, -0.00025722,0.00078719,-0.00011765,-0.00267371,0.00176762,-0.00150752, 0.00458713,0.00139038,0.01297239,0.06354376,-0.04981792,0.00278149,0.0 0497379,-0.00299585,-0.01313488,-0.06973144,0.05148938\\-0.00063664,-0 .01179234,0.00518395,0.00134751,0.01110906,-0.00587367,0.00006964,-0.0 0065058,0.00014491,0.00028182,0.00011161,0.00014899,-0.00022950,-0.000 03305,-0.00024201,0.00729492,0.00125773,-0.01018439,-0.00769923,-0.000 15235,0.01031331,-0.00042852,0.00014992,0.00050890\\\@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 3 minutes 52.6 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 16 14:01:15 2012.