Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66623/Gau-2605.inp -scrdir=/home/scan-user-1/run/66623/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 2606. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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-G09RevC.01 23-Sep-2011 22-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2974244.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=-5/1,2,3; 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; ------------------ lm2510_dimer1_freq ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al -1.73343 0.00015 -0.00005 Al 1.73338 0.00015 0. Br 0.00001 0.00227 1.78655 Br 0.00004 -0.00382 -1.78662 Cl 2.75326 -1.82806 0.00266 Cl 2.75122 1.8295 -0.00257 Cl -2.75335 -1.82801 0.00356 Cl -2.7512 1.82953 -0.00348 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 -1.733431 0.000154 -0.000046 2 13 0 1.733377 0.000152 0.000001 3 35 0 0.000013 0.002274 1.786552 4 35 0 0.000044 -0.003824 -1.786618 5 17 0 2.753259 -1.828059 0.002662 6 17 0 2.751218 1.829504 -0.002567 7 17 0 -2.753349 -1.828014 0.003555 8 17 0 -2.751204 1.829527 -0.003479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466808 0.000000 3 Br 2.489330 2.489241 0.000000 4 Br 2.489335 2.489270 3.573175 0.000000 5 Cl 4.844869 2.093447 3.756693 3.756268 0.000000 6 Cl 4.843408 2.093451 3.756174 3.756712 3.657567 7 Cl 2.093429 4.844885 3.756333 3.756802 5.506608 8 Cl 2.093437 4.843355 3.756629 3.756345 6.608864 6 7 8 6 Cl 0.000000 7 Cl 6.608913 0.000000 8 Cl 5.502422 3.657548 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 1.733431 0.000154 0.000046 2 13 0 -1.733377 0.000152 -0.000001 3 35 0 -0.000013 0.002274 -1.786552 4 35 0 -0.000044 -0.003824 1.786618 5 17 0 -2.753259 -1.828059 -0.002662 6 17 0 -2.751218 1.829504 0.002567 7 17 0 2.753349 -1.828014 -0.003555 8 17 0 2.751204 1.829527 0.003479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201502 0.2991308 0.2928908 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 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 4 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 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 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 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 **** 4 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 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 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 **** 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 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0383665542 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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=37523836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40630797 A.U. after 11 cycles Convg = 0.9361D-08 -V/T = 2.0097 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= 679 LenP2D= 3980. 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=37079536. 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= 9.51D+01 3.63D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.06D+01 8.09D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 9.49D-02 9.83D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 1.09D-03 8.30D-03. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.33D-06 4.15D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 2.83D-09 1.42D-05. 6 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 3.43D-12 4.27D-07. 2 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 4.69D-15 1.59D-08. Inverted reduced A of dimension 151 with in-core refinement. Isotropic polarizability for W= 0.000000 107.06 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. ********************************************************************** 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 -- -101.53735-101.53735-101.53734-101.53733 -56.15906 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23078 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22603 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22585 -7.22585 -4.24815 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80224 -2.80142 -2.80141 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83134 -0.83026 Alpha occ. eigenvalues -- -0.82360 -0.49395 -0.48452 -0.43059 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40316 -0.38053 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35662 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06245 -0.03017 0.01474 0.01666 Alpha virt. eigenvalues -- 0.02758 0.02921 0.04715 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13535 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32016 0.32839 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34031 0.34116 0.34780 0.41248 0.43199 Alpha virt. eigenvalues -- 0.43428 0.43574 0.45080 0.45510 0.46126 Alpha virt. eigenvalues -- 0.48468 0.50127 0.50687 0.53933 0.55141 Alpha virt. eigenvalues -- 0.55991 0.57300 0.59706 0.60594 0.61071 Alpha virt. eigenvalues -- 0.61897 0.62566 0.62890 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68135 0.68425 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85405 0.85561 Alpha virt. eigenvalues -- 0.86536 0.89333 0.90278 0.91714 0.92674 Alpha virt. eigenvalues -- 0.94964 0.95381 0.98987 1.01985 1.20468 Alpha virt. eigenvalues -- 1.21261 1.27168 1.27698 19.05621 19.81318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303517 -0.036933 0.213342 0.213346 -0.004219 -0.004222 2 Al -0.036933 11.303515 0.213363 0.213352 0.412336 0.412327 3 Br 0.213342 0.213363 6.815790 -0.047325 -0.017808 -0.017835 4 Br 0.213346 0.213352 -0.047325 6.815795 -0.017827 -0.017811 5 Cl -0.004219 0.412336 -0.017808 -0.017827 16.828088 -0.017304 6 Cl -0.004222 0.412327 -0.017835 -0.017811 -0.017304 16.828109 7 Cl 0.412340 -0.004219 -0.017825 -0.017804 0.000047 -0.000001 8 Cl 0.412329 -0.004222 -0.017815 -0.017828 -0.000001 0.000048 7 8 1 Al 0.412340 0.412329 2 Al -0.004219 -0.004222 3 Br -0.017825 -0.017815 4 Br -0.017804 -0.017828 5 Cl 0.000047 -0.000001 6 Cl -0.000001 0.000048 7 Cl 16.828051 -0.017305 8 Cl -0.017305 16.828085 Mulliken atomic charges: 1 1 Al 0.490500 2 Al 0.490481 3 Br -0.123887 4 Br -0.123898 5 Cl -0.183311 6 Cl -0.183310 7 Cl -0.183285 8 Cl -0.183291 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490500 2 Al 0.490481 3 Br -0.123887 4 Br -0.123898 5 Cl -0.183311 6 Cl -0.183310 7 Cl -0.183285 8 Cl -0.183291 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Al 1.848092 2 Al 1.848073 3 Br -0.671974 4 Br -0.671980 5 Cl -0.588073 6 Cl -0.588044 7 Cl -0.588060 8 Cl -0.588034 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.848092 2 Al 1.848073 3 Br -0.671974 4 Br -0.671980 5 Cl -0.588073 6 Cl -0.588044 7 Cl -0.588060 8 Cl -0.588034 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3338.4949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0016 Z= 0.0003 Tot= 0.0018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7061 YY= -114.1683 ZZ= -104.1848 XY= -0.0002 XZ= 0.0002 YZ= -0.0167 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3530 YY= -2.8153 ZZ= 7.1683 XY= -0.0002 XZ= 0.0002 YZ= -0.0167 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0029 YYY= -0.0642 ZZZ= 0.0019 XYY= 0.0017 XXY= -0.0100 XXZ= 0.0022 XZZ= 0.0000 YZZ= -0.0177 YYZ= 0.0004 XYZ= -0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.2175 YYYY= -1154.9538 ZZZZ= -708.5480 XXXY= -0.0014 XXXZ= -0.0021 YYYX= -0.0014 YYYZ= -0.3310 ZZZX= -0.0018 ZZZY= -0.4006 XXYY= -710.1743 XXZZ= -580.3118 YYZZ= -317.4629 XXYZ= -0.2154 YYXZ= -0.0014 ZZXY= -0.0001 N-N= 7.500383665542D+02 E-N=-7.084751959128D+03 KE= 2.329846399073D+03 Exact polarizability: 125.365 0.000 105.376 0.000 0.024 90.438 Approx polarizability: 155.096 -0.001 148.810 -0.001 0.024 133.312 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 --- -5.1916 -5.0899 -3.2098 0.0031 0.0033 0.0036 Low frequencies --- 14.8182 63.2683 86.0740 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 -- 14.8182 63.2683 86.0735 Red. masses -- 41.0120 34.9689 47.7795 Frc consts -- 0.0053 0.0825 0.2086 IR Inten -- 0.3441 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 4 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 5 17 0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 6 17 -0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 7 17 -0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 8 17 0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 4 5 6 A A A Frequencies -- 86.8584 107.5772 111.0634 Red. masses -- 36.1710 44.4383 32.7368 Frc consts -- 0.1608 0.3030 0.2379 IR Inten -- 0.0000 4.5754 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.20 0.00 0.00 0.00 0.00 0.14 0.00 -0.37 0.00 2 13 0.20 0.00 0.00 0.00 0.00 0.14 0.00 0.37 0.00 3 35 0.00 0.00 -0.15 0.00 0.00 0.33 0.00 0.00 0.00 4 35 0.00 0.00 0.15 0.00 0.00 0.33 0.00 0.00 0.00 5 17 0.45 -0.13 0.00 0.00 0.00 -0.43 0.39 0.17 0.00 6 17 0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 0.17 0.00 7 17 -0.45 -0.13 0.00 0.00 0.00 -0.43 0.39 -0.17 0.00 8 17 -0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 -0.17 0.00 7 8 9 A A A Frequencies -- 125.6588 134.8721 138.3620 Red. masses -- 40.8809 47.1307 39.3299 Frc consts -- 0.3803 0.5051 0.4436 IR Inten -- 8.1431 0.0000 7.0418 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 0.00 0.00 0.00 0.00 0.30 0.00 -0.34 0.00 2 13 0.14 0.00 0.00 0.00 0.00 -0.30 0.00 -0.34 0.00 3 35 0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.27 0.00 4 35 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 0.00 5 17 -0.35 0.28 0.00 0.00 0.00 0.36 -0.36 -0.17 0.00 6 17 -0.35 -0.28 0.00 0.00 0.00 0.36 0.36 -0.17 0.00 7 17 -0.35 -0.28 0.00 0.00 0.00 -0.36 0.36 -0.17 0.00 8 17 -0.35 0.28 0.00 0.00 0.00 -0.36 -0.36 -0.17 0.00 10 11 12 A A A Frequencies -- 162.6568 196.9155 241.0046 Red. masses -- 53.6487 30.8923 36.9968 Frc consts -- 0.8363 0.7058 1.2661 IR Inten -- 0.0000 0.0000 99.7561 Atom AN X Y Z X Y Z X Y Z 1 13 0.29 0.00 0.00 0.00 0.00 0.68 0.48 0.00 0.00 2 13 -0.29 0.00 0.00 0.00 0.00 -0.68 0.47 0.00 0.00 3 35 0.00 0.00 0.48 -0.19 0.00 0.00 -0.25 0.00 0.00 4 35 0.00 0.00 -0.48 0.19 0.00 0.00 -0.25 0.00 0.00 5 17 0.15 -0.27 0.00 0.00 0.00 0.02 0.10 0.31 0.00 6 17 0.15 0.27 0.00 0.00 0.00 0.02 0.10 -0.31 0.00 7 17 -0.15 -0.27 0.00 0.00 0.00 -0.02 0.10 -0.31 0.00 8 17 -0.15 0.27 0.00 0.00 0.00 -0.02 0.10 0.31 0.00 13 14 15 A A A Frequencies -- 246.7534 341.3220 467.2429 Red. masses -- 36.5231 30.2305 30.5917 Frc consts -- 1.3102 2.0750 3.9350 IR Inten -- 0.0005 160.6428 346.5731 Atom AN X Y Z X Y Z X Y Z 1 13 -0.44 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 2 13 0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 3 35 0.00 0.00 0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 4 35 0.00 0.00 -0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 5 17 0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 6 17 0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 7 17 -0.11 0.33 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 8 17 -0.11 -0.33 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 16 17 18 A A A Frequencies -- 493.9253 608.1176 616.3315 Red. masses -- 30.0654 29.1544 29.0950 Frc consts -- 4.3215 6.3523 6.5117 IR Inten -- 0.0001 0.0009 331.7967 Atom AN X Y Z X Y Z X Y Z 1 13 0.56 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 2 13 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 3 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 4 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 5 17 0.16 0.26 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 6 17 0.16 -0.26 0.00 -0.12 0.23 0.00 0.12 -0.23 0.00 7 17 -0.16 0.26 0.00 0.12 -0.23 0.00 0.12 -0.23 0.00 8 17 -0.16 -0.26 0.00 -0.12 -0.23 0.00 -0.12 -0.23 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 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 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 -- 3469.653746033.283826161.82189 X 1.00000 0.00000 0.00000 Y 0.00000 -0.00210 1.00000 Z 0.00000 1.00000 0.00210 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02496 0.01436 0.01406 Rotational constants (GHZ): 0.52015 0.29913 0.29289 Zero-point vibrational energy 25377.7 (Joules/Mol) 6.06542 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.32 91.03 123.84 124.97 154.78 (Kelvin) 159.80 180.79 194.05 199.07 234.03 283.32 346.75 355.02 491.09 672.26 710.65 874.94 886.76 Zero-point correction= 0.009666 (Hartree/Particle) Thermal correction to Energy= 0.022526 Thermal correction to Enthalpy= 0.023470 Thermal correction to Gibbs Free Energy= -0.034846 Sum of electronic and zero-point Energies= -2352.396642 Sum of electronic and thermal Energies= -2352.383782 Sum of electronic and thermal Enthalpies= -2352.382838 Sum of electronic and thermal Free Energies= -2352.441154 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.951 122.736 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.222 Vibrational 12.358 30.989 46.048 Vibration 1 0.593 1.986 7.230 Vibration 2 0.597 1.972 4.353 Vibration 3 0.601 1.959 3.747 Vibration 4 0.601 1.958 3.730 Vibration 5 0.606 1.943 3.312 Vibration 6 0.607 1.940 3.250 Vibration 7 0.611 1.927 3.011 Vibration 8 0.613 1.919 2.875 Vibration 9 0.614 1.915 2.826 Vibration 10 0.623 1.888 2.519 Vibration 11 0.636 1.844 2.162 Vibration 12 0.658 1.778 1.795 Vibration 13 0.661 1.768 1.754 Vibration 14 0.721 1.593 1.206 Vibration 15 0.825 1.323 0.745 Vibration 16 0.850 1.263 0.673 Vibration 17 0.967 1.015 0.436 Vibration 18 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.106640D+17 16.027922 36.905654 Total V=0 0.297782D+21 20.473898 47.142893 Vib (Bot) 0.101189D+02 1.005133 2.314404 Vib (Bot) 1 0.139815D+02 1.145554 2.637735 Vib (Bot) 2 0.326265D+01 0.513571 1.182540 Vib (Bot) 3 0.239031D+01 0.378455 0.871425 Vib (Bot) 4 0.236840D+01 0.374456 0.862216 Vib (Bot) 5 0.190483D+01 0.279856 0.644392 Vib (Bot) 6 0.184368D+01 0.265685 0.611763 Vib (Bot) 7 0.162411D+01 0.210615 0.484960 Vib (Bot) 8 0.150967D+01 0.178881 0.411889 Vib (Bot) 9 0.147024D+01 0.167388 0.385424 Vib (Bot) 10 0.124187D+01 0.094078 0.216621 Vib (Bot) 11 0.101378D+01 0.005943 0.013685 Vib (Bot) 12 0.813225D+00 -0.089789 -0.206748 Vib (Bot) 13 0.792169D+00 -0.101182 -0.232981 Vib (Bot) 14 0.543562D+00 -0.264751 -0.609611 Vib (Bot) 15 0.361836D+00 -0.441488 -1.016563 Vib (Bot) 16 0.334539D+00 -0.475554 -1.095003 Vib (Bot) 17 0.243492D+00 -0.613515 -1.412671 Vib (Bot) 18 0.238194D+00 -0.623069 -1.434669 Vib (V=0) 0.282559D+06 5.451110 12.551644 Vib (V=0) 1 0.144904D+02 1.161082 2.673489 Vib (V=0) 2 0.380074D+01 0.579868 1.335196 Vib (V=0) 3 0.294205D+01 0.468650 1.079106 Vib (V=0) 4 0.292061D+01 0.465473 1.071791 Vib (V=0) 5 0.246936D+01 0.392584 0.903958 Vib (V=0) 6 0.241028D+01 0.382067 0.879741 Vib (V=0) 7 0.219933D+01 0.342291 0.788154 Vib (V=0) 8 0.209031D+01 0.320211 0.737314 Vib (V=0) 9 0.205293D+01 0.312375 0.719269 Vib (V=0) 10 0.183875D+01 0.264523 0.609086 Vib (V=0) 11 0.163038D+01 0.212288 0.488810 Vib (V=0) 12 0.145464D+01 0.162755 0.374757 Vib (V=0) 13 0.143677D+01 0.157386 0.362395 Vib (V=0) 14 0.123855D+01 0.092914 0.213943 Vib (V=0) 15 0.111719D+01 0.048128 0.110818 Vib (V=0) 16 0.110159D+01 0.042022 0.096759 Vib (V=0) 17 0.105614D+01 0.023720 0.054618 Vib (V=0) 18 0.105384D+01 0.022774 0.052439 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.406557D+07 6.609121 15.218063 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000000432 0.000000662 0.000002650 2 13 0.000014708 -0.000001599 0.000000937 3 35 -0.000005815 0.000000067 0.000003764 4 35 -0.000006678 0.000002264 -0.000001419 5 17 -0.000001897 -0.000000007 0.000004366 6 17 -0.000001136 -0.000000160 -0.000006516 7 17 0.000001268 -0.000003590 -0.000005483 8 17 -0.000000017 0.000002363 0.000001702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014708 RMS 0.000004314 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 --- 0.00036 0.00530 0.01025 0.01524 0.01529 Eigenvalues --- 0.02030 0.02451 0.02861 0.03288 0.04715 Eigenvalues --- 0.06385 0.09880 0.11510 0.15674 0.25832 Eigenvalues --- 0.28455 0.41373 0.42350 Angle between quadratic step and forces= 75.30 degrees. Linear search not attempted -- first point. TrRot= 0.000006 -0.000195 -0.000010 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.27571 0.00000 0.00000 -0.00005 -0.00005 -3.27576 Y1 0.00029 0.00000 0.00000 0.00033 0.00014 0.00043 Z1 -0.00009 0.00000 0.00000 0.00010 0.00009 0.00000 X2 3.27561 0.00001 0.00000 0.00011 0.00012 3.27572 Y2 0.00029 0.00000 0.00000 0.00029 0.00009 0.00038 Z2 0.00000 0.00000 0.00000 0.00004 0.00003 0.00003 X3 0.00002 -0.00001 0.00000 -0.00006 -0.00006 -0.00003 Y3 0.00430 0.00000 0.00000 0.00197 0.00178 0.00608 Z3 3.37609 0.00000 0.00000 0.00008 0.00007 3.37617 X4 0.00008 -0.00001 0.00000 -0.00009 -0.00009 0.00000 Y4 -0.00723 0.00000 0.00000 0.00216 0.00196 -0.00526 Z4 -3.37622 0.00000 0.00000 0.00009 0.00008 -3.37614 X5 5.20291 0.00000 0.00000 -0.00196 -0.00196 5.20095 Y5 -3.45453 0.00000 0.00000 -0.00085 -0.00105 -3.45558 Z5 0.00503 0.00000 0.00000 0.00084 0.00083 0.00586 X6 5.19905 0.00000 0.00000 0.00195 0.00196 5.20101 Y6 3.45726 0.00000 0.00000 -0.00076 -0.00095 3.45631 Z6 -0.00485 -0.00001 0.00000 -0.00093 -0.00093 -0.00579 X7 -5.20308 0.00000 0.00000 0.00203 0.00204 -5.20104 Y7 -3.45445 0.00000 0.00000 -0.00086 -0.00105 -3.45550 Z7 0.00672 -0.00001 0.00000 -0.00089 -0.00090 0.00581 X8 -5.19902 0.00000 0.00000 -0.00197 -0.00196 -5.20099 Y8 3.45730 0.00000 0.00000 -0.00072 -0.00092 3.45639 Z8 -0.00657 0.00000 0.00000 0.00076 0.00074 -0.00583 Item Value Threshold Converged? 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EINSTEIN Job cpu time: 0 days 0 hours 3 minutes 46.7 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 12:02:44 2012.