Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/63612/Gau-1909.inp -scrdir=/home/scan-user-1/run/63612/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 1910. 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.2696071.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; ------------ isomer1ifreq ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 2.33241 8.64201 1.10698 Al 2.17075 6.67784 1.81743 Cl 1.06566 6.24163 3.54288 Cl 4.24099 5.71027 1.94115 Cl 1.56415 5.27181 0.11666 Al 3.64537 4.28089 0.22987 Br 4.80272 4.81971 -1.59923 Br 3.42193 2.21998 1.05406 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 17 0 2.332411 8.642014 1.106979 2 13 0 2.170745 6.677838 1.817425 3 17 0 1.065656 6.241632 3.542876 4 17 0 4.240988 5.710272 1.941153 5 17 0 1.564154 5.271806 0.116664 6 13 0 3.645370 4.280893 0.229873 7 35 0 4.802715 4.819713 -1.599232 8 35 0 3.421932 2.219981 1.054061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.094960 0.000000 3 Cl 3.646930 2.094917 0.000000 4 Cl 3.596335 2.288536 3.595913 0.000000 5 Cl 3.595726 2.288551 3.595552 3.269014 0.000000 6 Al 4.638163 3.231128 4.634157 2.307892 2.307853 7 Br 5.294900 4.696109 6.513735 3.693638 3.692826 8 Br 6.514013 4.692620 5.283930 3.693226 3.693736 6 7 8 6 Al 0.000000 7 Br 2.230560 0.000000 8 Br 2.230822 3.962970 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): 0.4863615 0.2860705 0.2078011 General basis read from cards: (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 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 **** 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 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 **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 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 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 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 ====================================================================================================== 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 833.7431578744 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 703 LenP2D= 4256. 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) = -2352.41499001 A.U. after 12 cycles Convg = 0.5707D-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= 703 LenP2D= 4256. 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= 9.13D+01 3.14D+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= 8.07D+00 6.99D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.16D-01 5.96D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 2.06D-03 9.60D-03. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 6.47D-06 4.66D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 6.07D-09 1.32D-05. 8 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 5.93D-12 4.48D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 7.73D-15 1.61D-08. Inverted reduced A of dimension 154 with in-core refinement. Isotropic polarizability for W= 0.000000 103.68 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 -- -101.58866-101.58862-101.53361-101.53359 -56.15985 Alpha occ. eigenvalues -- -56.15898 -9.52442 -9.52435 -9.46735 -9.46733 Alpha occ. eigenvalues -- -7.28234 -7.28230 -7.28158 -7.28155 -7.27808 Alpha occ. eigenvalues -- -7.27803 -7.22697 -7.22694 -7.22233 -7.22230 Alpha occ. eigenvalues -- -7.22212 -7.22209 -4.24966 -4.24665 -2.80319 Alpha occ. eigenvalues -- -2.80267 -2.80135 -2.80086 -2.79995 -2.79807 Alpha occ. eigenvalues -- -0.90775 -0.88509 -0.83705 -0.82774 -0.79215 Alpha occ. eigenvalues -- -0.78204 -0.50899 -0.50607 -0.46155 -0.43185 Alpha occ. eigenvalues -- -0.42841 -0.41077 -0.40372 -0.39931 -0.39536 Alpha occ. eigenvalues -- -0.37130 -0.35555 -0.35416 -0.34354 -0.33680 Alpha occ. eigenvalues -- -0.33516 -0.33254 -0.32325 -0.31783 Alpha virt. eigenvalues -- -0.05949 -0.03982 -0.02912 0.01156 0.02410 Alpha virt. eigenvalues -- 0.03149 0.03452 0.05831 0.08502 0.11553 Alpha virt. eigenvalues -- 0.13549 0.14724 0.15281 0.17155 0.18539 Alpha virt. eigenvalues -- 0.19846 0.27943 0.32716 0.32884 0.33519 Alpha virt. eigenvalues -- 0.34485 0.35526 0.36329 0.37628 0.38001 Alpha virt. eigenvalues -- 0.40802 0.43206 0.43383 0.47293 0.48610 Alpha virt. eigenvalues -- 0.51842 0.51891 0.51994 0.54209 0.54966 Alpha virt. eigenvalues -- 0.55219 0.55248 0.55568 0.58059 0.60834 Alpha virt. eigenvalues -- 0.62456 0.63159 0.63866 0.64279 0.66634 Alpha virt. eigenvalues -- 0.67083 0.70325 0.75549 0.79843 0.80739 Alpha virt. eigenvalues -- 0.82170 0.82642 0.85094 0.85394 0.85417 Alpha virt. eigenvalues -- 0.85538 0.85969 0.90170 0.93108 0.96570 Alpha virt. eigenvalues -- 0.98291 1.01428 1.05357 1.07231 1.09370 Alpha virt. eigenvalues -- 1.14756 1.24786 1.28012 19.35699 19.49764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.824225 0.422805 -0.017848 -0.018479 -0.018506 -0.003734 2 Al 0.422805 11.270531 0.422828 0.206412 0.206414 -0.043896 3 Cl -0.017848 0.422828 16.824218 -0.018501 -0.018520 -0.003737 4 Cl -0.018479 0.206412 -0.018501 16.887580 -0.048699 0.193414 5 Cl -0.018506 0.206414 -0.018520 -0.048699 16.887569 0.193454 6 Al -0.003734 -0.043896 -0.003737 0.193414 0.193454 11.314377 7 Br -0.000016 -0.001096 -0.000003 -0.020584 -0.020625 0.458822 8 Br -0.000003 -0.001057 -0.000017 -0.020606 -0.020581 0.458648 7 8 1 Cl -0.000016 -0.000003 2 Al -0.001096 -0.001057 3 Cl -0.000003 -0.000017 4 Cl -0.020584 -0.020606 5 Cl -0.020625 -0.020581 6 Al 0.458822 0.458648 7 Br 6.726025 -0.016717 8 Br -0.016717 6.726331 Mulliken atomic charges: 1 1 Cl -0.188444 2 Al 0.517058 3 Cl -0.188420 4 Cl -0.160538 5 Cl -0.160507 6 Al 0.432654 7 Br -0.125807 8 Br -0.125997 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.188444 2 Al 0.517058 3 Cl -0.188420 4 Cl -0.160538 5 Cl -0.160507 6 Al 0.432654 7 Br -0.125807 8 Br -0.125997 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Cl -0.575221 2 Al 1.835657 3 Cl -0.575101 4 Cl -0.720199 5 Cl -0.720044 6 Al 1.800537 7 Br -0.522844 8 Br -0.522786 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.575221 2 Al 1.835657 3 Cl -0.575101 4 Cl -0.720199 5 Cl -0.720044 6 Al 1.800537 7 Br -0.522844 8 Br -0.522786 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 19098.0050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1987 Y= -0.3137 Z= -0.2125 Tot= 0.4279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.7612 YY= -118.1941 ZZ= -111.4395 XY= 1.9041 XZ= 5.0519 YZ= -1.1667 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0371 YY= -6.3958 ZZ= 0.3588 XY= 1.9041 XZ= 5.0519 YZ= -1.1667 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -946.4155 YYY= -1885.9513 ZZZ= -322.1906 XYY= -324.6781 XXY= -561.8931 XXZ= -72.0924 XZZ= -318.0596 YZZ= -600.1680 YYZ= -117.0816 XYZ= 29.7292 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6741.7760 YYYY= -22503.5443 ZZZZ= -2111.8222 XXXY= -4762.3258 XXXZ= -408.6435 YYYX= -5067.6348 YYYZ= -2082.5839 ZZZX= -557.3612 ZZZY= -1986.9611 XXYY= -4543.0509 XXZZ= -1453.8636 YYZZ= -3945.1998 XXYZ= -462.7607 YYXZ= -26.7028 ZZXY= -1592.9451 N-N= 8.337431578744D+02 E-N=-7.251190223236D+03 KE= 2.330001069359D+03 Exact polarizability: 90.688 -2.947 115.386 -17.361 -4.588 104.971 Approx polarizability: 124.445 4.458 152.338 -20.043 -16.390 144.895 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 740 LenP2D= 5792. 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 --- -26.1476 -24.8625 -14.0107 0.0008 0.0010 0.0015 Low frequencies --- 11.7996 51.4566 67.2938 ****** 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 -- -12.8775 50.8211 67.2936 Red. masses -- 44.0938 43.6046 51.7553 Frc consts -- 0.0043 0.0664 0.1381 IR Inten -- 0.4692 0.0001 1.2294 Atom AN X Y Z X Y Z X Y Z 1 17 0.30 -0.13 -0.41 0.50 0.08 0.34 0.22 -0.28 -0.26 2 13 0.01 0.03 -0.03 0.00 0.00 0.00 0.14 -0.23 -0.15 3 17 -0.10 0.51 0.02 -0.50 -0.08 -0.34 0.17 -0.36 -0.17 4 17 -0.12 -0.22 0.22 -0.06 -0.12 0.12 0.15 -0.15 -0.07 5 17 -0.12 -0.22 0.23 0.06 0.12 -0.12 0.05 -0.17 -0.14 6 13 -0.05 -0.09 0.09 0.00 0.00 0.00 0.06 -0.10 -0.07 7 35 -0.13 0.26 0.13 -0.26 -0.04 -0.17 -0.07 0.44 0.00 8 35 0.16 -0.22 -0.18 0.26 0.04 0.17 -0.26 0.10 0.35 4 5 6 A A A Frequencies -- 99.2101 105.1818 115.0209 Red. masses -- 43.0645 35.7825 35.9286 Frc consts -- 0.2497 0.2332 0.2801 IR Inten -- 0.0440 7.7199 0.0009 Atom AN X Y Z X Y Z X Y Z 1 17 -0.14 0.42 0.10 0.20 0.03 0.14 -0.25 -0.04 -0.17 2 13 0.14 0.26 -0.27 -0.09 -0.01 -0.06 0.00 0.00 0.00 3 17 0.25 -0.20 -0.32 0.20 0.03 0.14 0.25 0.04 0.17 4 17 0.08 0.15 -0.15 -0.28 -0.18 -0.33 -0.22 -0.41 0.42 5 17 0.08 0.15 -0.15 -0.44 0.06 -0.16 0.22 0.41 -0.42 6 13 -0.11 -0.20 0.21 -0.48 -0.08 -0.33 -0.01 0.00 0.00 7 35 -0.20 0.08 0.26 0.17 0.03 0.12 -0.08 -0.02 -0.06 8 35 0.06 -0.33 -0.01 0.17 0.03 0.11 0.09 0.02 0.06 7 8 9 A A A Frequencies -- 118.9084 156.8858 167.4907 Red. masses -- 39.0739 31.0643 35.5729 Frc consts -- 0.3255 0.4505 0.5880 IR Inten -- 12.0757 1.3270 7.1614 Atom AN X Y Z X Y Z X Y Z 1 17 -0.31 0.13 0.42 -0.27 -0.04 -0.18 0.10 -0.38 -0.05 2 13 0.04 -0.07 -0.05 0.47 0.08 0.32 -0.12 -0.22 0.22 3 17 -0.10 0.54 0.02 -0.27 -0.04 -0.18 -0.22 0.14 0.29 4 17 0.04 -0.19 -0.16 0.28 -0.22 -0.07 0.18 0.34 -0.35 5 17 0.18 -0.16 -0.07 -0.02 0.26 0.25 0.18 0.34 -0.35 6 13 0.18 -0.28 -0.19 -0.35 -0.06 -0.24 -0.03 -0.06 0.06 7 35 0.09 0.15 -0.17 0.04 0.01 0.03 -0.08 0.03 0.11 8 35 -0.08 -0.17 0.16 0.04 0.01 0.03 0.02 -0.13 0.00 10 11 12 A A A Frequencies -- 191.0555 261.0084 275.3420 Red. masses -- 39.8124 31.3667 39.0829 Frc consts -- 0.8562 1.2590 1.7457 IR Inten -- 0.6473 0.6779 20.7966 Atom AN X Y Z X Y Z X Y Z 1 17 0.16 0.22 -0.28 0.04 0.01 0.03 0.04 0.20 -0.10 2 13 -0.23 0.37 0.24 0.36 0.06 0.25 -0.13 0.20 0.13 3 17 -0.11 -0.29 0.23 0.04 0.01 0.03 -0.11 -0.08 0.18 4 17 -0.30 0.13 -0.03 -0.21 0.39 0.27 -0.14 -0.37 -0.44 5 17 0.10 0.20 0.25 0.26 -0.38 -0.24 0.53 -0.26 0.02 6 13 0.12 -0.19 -0.13 -0.42 -0.07 -0.29 0.05 -0.07 -0.05 7 35 0.14 0.09 -0.23 -0.02 0.00 -0.01 -0.13 -0.04 0.19 8 35 -0.04 -0.26 0.12 -0.02 0.00 -0.01 0.01 0.22 -0.07 13 14 15 A A A Frequencies -- 324.4187 412.1379 420.5500 Red. masses -- 34.4527 29.3784 30.5894 Frc consts -- 2.1364 2.9401 3.1875 IR Inten -- 32.9341 150.0845 298.5290 Atom AN X Y Z X Y Z X Y Z 1 17 0.03 0.34 -0.13 -0.03 -0.01 -0.02 0.01 0.13 -0.05 2 13 -0.12 0.20 0.13 0.53 0.09 0.36 0.08 -0.13 -0.08 3 17 -0.19 -0.08 0.30 -0.03 -0.01 -0.02 -0.07 -0.03 0.11 4 17 0.53 -0.14 0.14 -0.32 -0.04 -0.20 0.04 0.15 0.16 5 17 -0.28 -0.27 -0.41 -0.31 -0.06 -0.22 -0.19 0.11 0.01 6 13 -0.05 0.09 0.06 0.44 0.07 0.30 0.40 -0.66 -0.43 7 35 0.02 0.01 -0.04 -0.01 0.00 -0.01 -0.08 -0.03 0.13 8 35 0.00 -0.04 0.01 -0.01 0.00 -0.01 0.01 0.15 -0.05 16 17 18 A A A Frequencies -- 504.3493 548.4617 610.6197 Red. masses -- 29.6105 30.2104 29.1060 Frc consts -- 4.4377 5.3543 6.3940 IR Inten -- 104.6775 125.3903 188.4747 Atom AN X Y Z X Y Z X Y Z 1 17 -0.02 -0.36 0.11 0.00 0.03 -0.01 0.03 0.34 -0.13 2 13 -0.36 0.58 0.39 -0.02 -0.04 0.04 -0.30 -0.56 0.57 3 17 0.20 0.06 -0.31 0.02 0.01 -0.03 0.19 0.08 -0.30 4 17 0.12 -0.02 0.04 -0.01 -0.01 0.01 0.00 0.01 -0.01 5 17 -0.07 -0.05 -0.09 -0.01 -0.01 0.01 0.01 0.01 -0.01 6 13 0.11 -0.18 -0.12 0.34 0.63 -0.65 -0.03 -0.05 0.05 7 35 -0.02 -0.01 0.03 -0.09 -0.05 0.14 0.01 0.00 -0.01 8 35 0.00 0.03 -0.01 -0.02 -0.16 0.07 0.00 0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 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 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3710.698986308.728368684.94539 X -0.45655 -0.34766 0.81896 Y 0.74160 -0.65724 0.13441 Z 0.49152 0.66870 0.55789 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02334 0.01373 0.00997 Rotational constants (GHZ): 0.48636 0.28607 0.20780 1 imaginary frequencies ignored. Zero-point vibrational energy 26489.8 (Joules/Mol) 6.33122 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.12 96.82 142.74 151.33 165.49 (Kelvin) 171.08 225.72 240.98 274.89 375.53 396.16 466.77 592.97 605.08 725.65 789.11 878.54 Zero-point correction= 0.010089 (Hartree/Particle) Thermal correction to Energy= 0.021707 Thermal correction to Enthalpy= 0.022652 Thermal correction to Gibbs Free Energy= -0.031747 Sum of electronic and zero-point Energies= -2352.404901 Sum of electronic and thermal Energies= -2352.393283 Sum of electronic and thermal Enthalpies= -2352.392339 Sum of electronic and thermal Free Energies= -2352.446737 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.622 34.656 114.492 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.674 Vibrational 11.844 28.694 37.351 Vibration 1 0.595 1.977 4.785 Vibration 2 0.598 1.970 4.231 Vibration 3 0.604 1.950 3.470 Vibration 4 0.605 1.945 3.356 Vibration 5 0.608 1.937 3.182 Vibration 6 0.609 1.934 3.118 Vibration 7 0.621 1.895 2.587 Vibration 8 0.624 1.882 2.463 Vibration 9 0.634 1.852 2.218 Vibration 10 0.669 1.744 1.655 Vibration 11 0.677 1.719 1.562 Vibration 12 0.709 1.627 1.288 Vibration 13 0.776 1.444 0.919 Vibration 14 0.783 1.426 0.890 Vibration 15 0.860 1.240 0.647 Vibration 16 0.904 1.143 0.547 Vibration 17 0.970 1.009 0.432 Q Log10(Q) Ln(Q) Total Bot 0.400648D+15 14.602762 33.624103 Total V=0 0.175217D+20 19.243576 44.309972 Vib (Bot) 0.302807D+00 -0.518834 -1.194659 Vib (Bot) 1 0.406734D+01 0.609310 1.402989 Vib (Bot) 2 0.306592D+01 0.486561 1.120349 Vib (Bot) 3 0.206893D+01 0.315746 0.727033 Vib (Bot) 4 0.194917D+01 0.289849 0.667403 Vib (Bot) 5 0.177871D+01 0.250104 0.575887 Vib (Bot) 6 0.171905D+01 0.235287 0.541769 Vib (Bot) 7 0.128984D+01 0.110535 0.254517 Vib (Bot) 8 0.120419D+01 0.080693 0.185803 Vib (Bot) 9 0.104715D+01 0.020008 0.046070 Vib (Bot) 10 0.743789D+00 -0.128550 -0.295998 Vib (Bot) 11 0.699970D+00 -0.154921 -0.356718 Vib (Bot) 12 0.577906D+00 -0.238143 -0.548344 Vib (Bot) 13 0.428592D+00 -0.367956 -0.847251 Vib (Bot) 14 0.417348D+00 -0.379502 -0.873835 Vib (Bot) 15 0.324612D+00 -0.488636 -1.125126 Vib (Bot) 16 0.286555D+00 -0.542793 -1.249826 Vib (Bot) 17 0.241863D+00 -0.616430 -1.419382 Vib (V=0) 0.132428D+05 4.121980 9.491209 Vib (V=0) 1 0.459796D+01 0.662565 1.525612 Vib (V=0) 2 0.360643D+01 0.557077 1.282718 Vib (V=0) 3 0.262849D+01 0.419707 0.966411 Vib (V=0) 4 0.251228D+01 0.400067 0.921189 Vib (V=0) 5 0.234765D+01 0.370633 0.853413 Vib (V=0) 6 0.229028D+01 0.359889 0.828676 Vib (V=0) 7 0.188336D+01 0.274933 0.633057 Vib (V=0) 8 0.180386D+01 0.256204 0.589931 Vib (V=0) 9 0.166040D+01 0.220212 0.507056 Vib (V=0) 10 0.139623D+01 0.144956 0.333773 Vib (V=0) 11 0.136021D+01 0.133605 0.307638 Vib (V=0) 12 0.126418D+01 0.101810 0.234426 Vib (V=0) 13 0.115855D+01 0.063916 0.147171 Vib (V=0) 14 0.115129D+01 0.061185 0.140883 Vib (V=0) 15 0.109613D+01 0.039863 0.091787 Vib (V=0) 16 0.107629D+01 0.031930 0.073523 Vib (V=0) 17 0.105543D+01 0.023428 0.053944 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.510421D+07 6.707929 15.445577 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000117906 -0.000287735 -0.000082922 2 13 -0.000926304 0.001512339 0.001001022 3 17 0.000173024 -0.000159126 -0.000214932 4 17 -0.000279969 0.000092854 -0.000038915 5 17 0.000106114 0.000170203 0.000224293 6 13 -0.005985474 0.009638403 0.006419847 7 35 0.007151358 0.001525551 -0.010829903 8 35 -0.000356656 -0.012492488 0.003521511 ------------------------------------------------------------------- Cartesian Forces: Max 0.012492488 RMS 0.004626991 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 --- -0.00110 0.00341 0.00977 0.01553 0.01679 Eigenvalues --- 0.01826 0.02139 0.02898 0.03972 0.05456 Eigenvalues --- 0.08271 0.11939 0.14070 0.19168 0.24815 Eigenvalues --- 0.29445 0.39932 0.41810 Eigenvalue 1 is -1.10D-03 should be greater than 0.000000 Eigenvector: Y7 Z8 Y3 X8 Z1 1 0.50575 -0.39088 0.34276 0.29881 -0.26636 Z5 X1 Z4 Y5 Y4 1 0.20402 0.20359 0.20314 -0.20004 -0.19917 Angle between quadratic step and forces= 60.89 degrees. Linear search not attempted -- first point. TrRot= -0.006135 0.009470 0.006350 -0.005611 0.000021 0.005588 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.40762 0.00012 0.00000 -0.01286 -0.01856 4.38906 Y1 16.33104 -0.00029 0.00000 0.03105 0.04041 16.37145 Z1 2.09189 -0.00008 0.00000 0.01040 0.01666 2.10854 X2 4.10211 -0.00093 0.00000 -0.02724 -0.03300 4.06912 Y2 12.61928 0.00151 0.00000 0.04445 0.05382 12.67311 Z2 3.43444 0.00100 0.00000 0.02969 0.03595 3.47039 X3 2.01380 0.00017 0.00000 -0.01863 -0.02434 1.98946 Y3 11.79498 -0.00016 0.00000 0.02167 0.03109 11.82606 Z3 6.69507 -0.00021 0.00000 0.02345 0.02976 6.72482 X4 8.01431 -0.00028 0.00000 -0.02404 -0.02984 7.98447 Y4 10.79085 0.00009 0.00000 0.01589 0.02517 10.81602 Z4 3.66825 -0.00004 0.00000 0.00443 0.01061 3.67886 X5 2.95582 0.00011 0.00000 -0.00002 -0.00591 2.94991 Y5 9.96227 0.00017 0.00000 0.01990 0.02930 9.99157 Z5 0.22046 0.00022 0.00000 0.02127 0.02756 0.24802 X6 6.88875 -0.00599 0.00000 -0.01618 -0.02211 6.86665 Y6 8.08972 0.00964 0.00000 0.02526 0.03456 8.12428 Z6 0.43440 0.00642 0.00000 0.01620 0.02241 0.45680 X7 9.07582 0.00715 0.00000 0.06962 0.06364 9.13945 Y7 9.10794 0.00153 0.00000 -0.12206 -0.11281 8.99513 Z7 -3.02211 -0.01083 0.00000 -0.06956 -0.06340 -3.08551 X8 6.46651 -0.00036 0.00000 0.07611 0.07011 6.53663 Y8 4.19516 -0.01249 0.00000 -0.11086 -0.10154 4.09361 Z8 1.99189 0.00352 0.00000 -0.08576 -0.07954 1.91234 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 3 minutes 46.3 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 16 14:00:13 2012.