Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73291/Gau-23785.inp -scrdir=/home/scan-user-1/run/73291/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 23786. 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 26-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3921299.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; ---------------------- al2br2cl4freq_isomer4_ ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al -1.62269 0.46012 0. Al 1.62269 0.46012 0.00001 Cl 2.61831 2.30217 0.00001 Cl 0. 0.4501 1.62738 Br 2.76358 -1.50772 0. Cl 0. 0.45011 -1.62738 Br -2.76358 -1.50772 0. Cl -2.61831 2.30216 0. 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 -1.622688 0.460120 -0.000004 2 13 0 1.622688 0.460120 0.000006 3 17 0 2.618309 2.302165 0.000005 4 17 0 -0.000002 0.450100 1.627383 5 35 0 2.763584 -1.507716 -0.000001 6 17 0 0.000001 0.450105 -1.627381 7 35 0 -2.763583 -1.507717 -0.000003 8 17 0 -2.618310 2.302164 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245376 0.000000 3 Cl 4.623763 2.093894 0.000000 4 Cl 2.298173 2.298169 3.596395 0.000000 5 Br 4.807469 2.274648 3.812650 3.757503 0.000000 6 Cl 2.298168 2.298174 3.596394 3.254764 3.757502 7 Br 2.274648 4.807469 6.593934 3.757501 5.527167 8 Cl 2.093893 4.623764 5.236619 3.596394 6.593934 6 7 8 6 Cl 0.000000 7 Br 3.757502 0.000000 8 Cl 3.596394 3.812650 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 -1.622688 0.460120 -0.000004 2 13 0 1.622688 0.460120 0.000006 3 17 0 2.618309 2.302165 0.000005 4 17 0 -0.000002 0.450100 1.627383 5 35 0 2.763584 -1.507716 -0.000001 6 17 0 0.000001 0.450105 -1.627381 7 35 0 -2.763583 -1.507717 -0.000003 8 17 0 -2.618310 2.302164 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381731 0.2511532 0.1958184 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 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 825.9176424910 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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. DSYEVD returned Info= 7999 IAlg= 4 N= 124 NDim= 124 NE2= 7398945 trying DSYEV. 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=37523808. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41626677 A.U. after 12 cycles Convg = 0.5966D-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= 702 LenP2D= 4230. 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= 1.07D+02 4.48D+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= 1.05D+01 8.32D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 2.11D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 8.51D-03 1.84D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.04D-05 1.09D-03. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 5.41D-08 7.06D-05. 9 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 5.72D-11 1.47D-06. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.07D-13 5.29D-08. Inverted reduced A of dimension 155 with in-core refinement. Isotropic polarizability for W= 0.000000 104.80 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 -- -101.59182-101.59180-101.53726-101.53725 -56.16349 Alpha occ. eigenvalues -- -56.16347 -9.52755 -9.52749 -9.47102 -9.47099 Alpha occ. eigenvalues -- -7.28552 -7.28551 -7.28464 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23063 -7.23063 -7.22597 -7.22597 Alpha occ. eigenvalues -- -7.22575 -7.22575 -4.25132 -4.25131 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91065 -0.88775 -0.83720 -0.83564 -0.78016 Alpha occ. eigenvalues -- -0.77942 -0.51121 -0.50846 -0.46391 -0.43578 Alpha occ. eigenvalues -- -0.42581 -0.41239 -0.41200 -0.40141 -0.38668 Alpha occ. eigenvalues -- -0.37258 -0.35483 -0.35258 -0.35064 -0.34940 Alpha occ. eigenvalues -- -0.32294 -0.32277 -0.31974 -0.31904 Alpha virt. eigenvalues -- -0.06381 -0.04771 -0.03207 0.01409 0.01948 Alpha virt. eigenvalues -- 0.02804 0.03032 0.05137 0.08363 0.11545 Alpha virt. eigenvalues -- 0.13386 0.14620 0.14934 0.17131 0.18199 Alpha virt. eigenvalues -- 0.19677 0.27897 0.32835 0.32999 0.33493 Alpha virt. eigenvalues -- 0.33675 0.34870 0.37523 0.37702 0.37835 Alpha virt. eigenvalues -- 0.40931 0.43209 0.43771 0.47850 0.47932 Alpha virt. eigenvalues -- 0.50577 0.51283 0.52097 0.53703 0.54153 Alpha virt. eigenvalues -- 0.54403 0.55281 0.55282 0.58692 0.61769 Alpha virt. eigenvalues -- 0.61979 0.63109 0.64140 0.65058 0.65091 Alpha virt. eigenvalues -- 0.66712 0.69180 0.74053 0.79896 0.80704 Alpha virt. eigenvalues -- 0.81570 0.84440 0.84530 0.85543 0.85674 Alpha virt. eigenvalues -- 0.85769 0.86033 0.89704 0.95223 0.95323 Alpha virt. eigenvalues -- 0.97356 0.97543 1.05750 1.06516 1.09200 Alpha virt. eigenvalues -- 1.14462 1.25497 1.25846 19.15926 19.51545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290016 -0.043770 -0.004527 0.199051 -0.002331 0.199053 2 Al -0.043770 11.290016 0.420041 0.199053 0.449384 0.199051 3 Cl -0.004527 0.420041 16.823619 -0.018413 -0.017278 -0.018413 4 Cl 0.199051 0.199053 -0.018413 16.884077 -0.018075 -0.050030 5 Br -0.002331 0.449384 -0.017278 -0.018075 6.755235 -0.018075 6 Cl 0.199053 0.199051 -0.018413 -0.050030 -0.018075 16.884077 7 Br 0.449384 -0.002331 -0.000003 -0.018075 0.000005 -0.018075 8 Cl 0.420041 -0.004527 0.000022 -0.018413 -0.000003 -0.018413 7 8 1 Al 0.449384 0.420041 2 Al -0.002331 -0.004527 3 Cl -0.000003 0.000022 4 Cl -0.018075 -0.018413 5 Br 0.000005 -0.000003 6 Cl -0.018075 -0.018413 7 Br 6.755236 -0.017278 8 Cl -0.017278 16.823619 Mulliken atomic charges: 1 1 Al 0.493082 2 Al 0.493083 3 Cl -0.185047 4 Cl -0.159174 5 Br -0.148862 6 Cl -0.159173 7 Br -0.148862 8 Cl -0.185047 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493082 2 Al 0.493083 3 Cl -0.185047 4 Cl -0.159174 5 Br -0.148862 6 Cl -0.159173 7 Br -0.148862 8 Cl -0.185047 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Al 1.822831 2 Al 1.822831 3 Cl -0.584099 4 Cl -0.722448 5 Br -0.516283 6 Cl -0.722448 7 Br -0.516283 8 Cl -0.584099 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.822831 2 Al 1.822831 3 Cl -0.584099 4 Cl -0.722448 5 Br -0.516283 6 Cl -0.722448 7 Br -0.516283 8 Cl -0.584099 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2830.1785 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1658 Z= 0.0000 Tot= 0.1658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8676 YY= -114.5133 ZZ= -102.9068 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4384 YY= -3.0841 ZZ= 8.5225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -115.0413 ZZZ= -0.0001 XYY= 0.0000 XXY= -37.7953 XXZ= 0.0000 XZZ= 0.0000 YZZ= -32.7087 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3098.3723 YYYY= -1427.4331 ZZZZ= -521.4152 XXXY= -0.0001 XXXZ= -0.0011 YYYX= 0.0000 YYYZ= -0.0005 ZZZX= -0.0010 ZZZY= -0.0006 XXYY= -767.7588 XXZZ= -572.9178 YYZZ= -330.4043 XXYZ= -0.0002 YYXZ= -0.0005 ZZXY= 0.0000 N-N= 8.259176424910D+02 E-N=-7.235261349005D+03 KE= 2.329922822149D+03 Exact polarizability: 117.718 0.000 118.543 0.000 0.000 78.145 Approx polarizability: 143.341 0.000 171.541 0.000 0.000 111.022 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 --- -3.8191 -2.2355 -0.0023 -0.0015 0.0007 1.3869 Low frequencies --- 17.2012 50.9457 78.5393 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 17.2012 50.9456 78.5393 Red. masses -- 51.6985 43.2940 42.3578 Frc consts -- 0.0090 0.0662 0.1539 IR Inten -- 0.4372 0.0000 0.0224 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.09 0.00 0.00 0.00 -0.12 -0.13 -0.03 0.00 2 13 0.00 -0.09 0.00 0.00 0.00 0.12 0.13 -0.03 0.00 3 17 -0.37 0.11 0.00 0.00 0.00 0.61 0.55 -0.25 0.00 4 17 0.00 -0.39 0.00 -0.12 0.00 0.00 0.00 0.15 -0.08 5 35 0.41 0.15 0.00 0.00 0.00 -0.31 0.29 0.06 0.00 6 17 0.00 -0.39 0.00 0.12 0.00 0.00 0.00 0.15 0.08 7 35 -0.41 0.15 0.00 0.00 0.00 0.31 -0.29 0.06 0.00 8 17 0.37 0.11 0.00 0.00 0.00 -0.61 -0.55 -0.25 0.00 4 5 6 A A A Frequencies -- 98.9718 103.1895 120.5164 Red. masses -- 41.9895 37.9333 38.6294 Frc consts -- 0.2423 0.2380 0.3306 IR Inten -- 0.1726 2.7607 12.9168 Atom AN X Y Z X Y Z X Y Z 1 13 0.15 -0.36 0.00 0.00 0.00 0.25 0.28 -0.01 0.00 2 13 0.15 0.36 0.00 0.00 0.00 0.25 0.28 0.01 0.00 3 17 0.38 0.25 0.00 0.00 0.00 -0.03 -0.37 0.38 0.00 4 17 0.17 0.00 0.00 0.00 0.54 0.32 0.29 0.00 0.00 5 35 -0.30 0.15 0.00 0.00 0.00 -0.21 -0.06 -0.23 0.00 6 17 0.17 0.00 0.00 0.00 -0.54 0.32 0.29 0.00 0.00 7 35 -0.30 -0.15 0.00 0.00 0.00 -0.21 -0.06 0.23 0.00 8 17 0.38 -0.25 0.00 0.00 0.00 -0.03 -0.37 -0.38 0.00 7 8 9 A A A Frequencies -- 122.7405 156.7704 158.4649 Red. masses -- 34.1950 31.3210 41.2720 Frc consts -- 0.3035 0.4535 0.6106 IR Inten -- 5.9797 0.0000 5.1371 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.25 0.00 0.00 0.53 -0.06 -0.15 0.00 2 13 0.00 0.00 -0.25 0.00 0.00 -0.53 0.06 -0.15 0.00 3 17 0.00 0.00 0.43 0.00 0.00 0.26 -0.30 0.05 0.00 4 17 0.00 0.36 -0.35 0.38 0.00 0.00 0.00 0.55 -0.02 5 35 0.00 0.00 0.05 0.00 0.00 0.09 0.17 -0.22 0.00 6 17 0.00 -0.36 -0.35 -0.38 0.00 0.00 0.00 0.55 0.02 7 35 0.00 0.00 0.05 0.00 0.00 -0.09 -0.17 -0.22 0.00 8 17 0.00 0.00 0.43 0.00 0.00 -0.26 0.30 0.05 0.00 10 11 12 A A A Frequencies -- 193.9270 263.8533 278.8578 Red. masses -- 35.0484 31.0098 38.3003 Frc consts -- 0.7766 1.2720 1.7548 IR Inten -- 1.5891 0.0000 25.4512 Atom AN X Y Z X Y Z X Y Z 1 13 0.39 -0.18 0.00 0.00 0.00 -0.50 -0.10 0.18 0.00 2 13 -0.39 -0.18 0.00 0.00 0.00 0.50 -0.10 -0.18 0.00 3 17 -0.14 -0.42 0.00 0.00 0.00 0.04 -0.20 -0.32 0.00 4 17 0.00 0.14 0.27 0.50 0.00 0.00 0.52 0.00 0.00 5 35 -0.02 0.18 0.00 0.00 0.00 0.01 -0.11 0.19 0.00 6 17 0.00 0.14 -0.27 -0.50 0.00 0.00 0.52 0.00 0.00 7 35 0.02 0.18 0.00 0.00 0.00 -0.01 -0.11 -0.19 0.00 8 17 0.14 -0.42 0.00 0.00 0.00 -0.04 -0.20 0.32 0.00 13 14 15 A A A Frequencies -- 308.6332 413.2071 419.9311 Red. masses -- 36.3716 29.3582 30.2082 Frc consts -- 2.0413 2.9534 3.1386 IR Inten -- 2.2084 149.1045 411.0084 Atom AN X Y Z X Y Z X Y Z 1 13 0.05 0.13 0.00 0.00 0.00 0.59 0.60 0.22 0.00 2 13 -0.05 0.13 0.00 0.00 0.00 0.59 0.60 -0.22 0.00 3 17 0.15 0.20 0.00 0.00 0.00 -0.04 -0.09 -0.12 0.00 4 17 0.00 -0.04 0.63 0.00 0.00 -0.38 -0.21 0.00 0.00 5 35 0.07 -0.12 0.00 0.00 0.00 -0.02 -0.08 0.12 0.00 6 17 0.00 -0.04 -0.63 0.00 0.00 -0.38 -0.21 0.00 0.00 7 35 -0.07 -0.12 0.00 0.00 0.00 -0.02 -0.08 -0.12 0.00 8 17 -0.15 0.20 0.00 0.00 0.00 -0.04 -0.09 0.12 0.00 16 17 18 A A A Frequencies -- 461.1617 570.2329 582.2662 Red. masses -- 29.5950 29.4404 29.3166 Frc consts -- 3.7083 5.6402 5.8561 IR Inten -- 34.5083 32.1453 277.8337 Atom AN X Y Z X Y Z X Y Z 1 13 0.61 0.25 0.00 -0.15 0.59 0.00 -0.19 0.58 0.00 2 13 -0.61 0.25 0.00 -0.15 -0.59 0.00 0.19 0.58 0.00 3 17 0.07 0.08 0.00 0.17 0.31 0.00 -0.16 -0.31 0.00 4 17 0.00 -0.02 -0.19 0.01 0.00 0.00 0.00 -0.02 0.03 5 35 0.07 -0.11 0.00 -0.03 0.06 0.00 0.02 -0.05 0.00 6 17 0.00 -0.02 0.19 0.01 0.00 0.00 0.00 -0.02 -0.03 7 35 -0.07 -0.11 0.00 -0.03 -0.06 0.00 -0.02 -0.05 0.00 8 17 -0.07 0.08 0.00 0.17 -0.31 0.00 0.16 -0.31 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3353.458707185.818219216.40398 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02583 0.01205 0.00940 Rotational constants (GHZ): 0.53817 0.25115 0.19582 Zero-point vibrational energy 26314.3 (Joules/Mol) 6.28927 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.75 73.30 113.00 142.40 148.47 (Kelvin) 173.40 176.60 225.56 228.00 279.02 379.63 401.21 444.05 594.51 604.19 663.51 820.44 837.75 Zero-point correction= 0.010023 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.034139 Sum of electronic and zero-point Energies= -2352.406244 Sum of electronic and thermal Energies= -2352.393700 Sum of electronic and thermal Enthalpies= -2352.392756 Sum of electronic and thermal Free Energies= -2352.450406 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.763 121.334 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.762 Vibrational 12.383 30.801 44.106 Vibration 1 0.593 1.986 6.934 Vibration 2 0.595 1.977 4.780 Vibration 3 0.600 1.964 3.927 Vibration 4 0.604 1.950 3.474 Vibration 5 0.605 1.947 3.393 Vibration 6 0.609 1.932 3.092 Vibration 7 0.610 1.930 3.057 Vibration 8 0.620 1.895 2.588 Vibration 9 0.621 1.893 2.568 Vibration 10 0.635 1.848 2.190 Vibration 11 0.670 1.739 1.636 Vibration 12 0.679 1.713 1.541 Vibration 13 0.698 1.657 1.370 Vibration 14 0.777 1.442 0.915 Vibration 15 0.783 1.427 0.892 Vibration 16 0.819 1.336 0.763 Vibration 17 0.926 1.096 0.504 Vibration 18 0.939 1.070 0.481 Q Log10(Q) Ln(Q) Total Bot 0.504348D+16 15.702730 36.156873 Total V=0 0.205491D+21 20.312793 46.771935 Vib (Bot) 0.364713D+01 0.561951 1.293939 Vib (Bot) 1 0.120436D+02 1.080758 2.488537 Vib (Bot) 2 0.405734D+01 0.608242 1.400529 Vib (Bot) 3 0.262276D+01 0.418758 0.964227 Vib (Bot) 4 0.207401D+01 0.316811 0.729483 Vib (Bot) 5 0.198760D+01 0.298329 0.686927 Vib (Bot) 6 0.169548D+01 0.229292 0.527965 Vib (Bot) 7 0.166389D+01 0.221124 0.509157 Vib (Bot) 8 0.129083D+01 0.110870 0.255288 Vib (Bot) 9 0.127637D+01 0.105978 0.244024 Vib (Bot) 10 0.103055D+01 0.013070 0.030095 Vib (Bot) 11 0.734732D+00 -0.133871 -0.308250 Vib (Bot) 12 0.689877D+00 -0.161229 -0.371243 Vib (Bot) 13 0.613164D+00 -0.212424 -0.489123 Vib (Bot) 14 0.427139D+00 -0.369431 -0.850647 Vib (Bot) 15 0.418161D+00 -0.378657 -0.871890 Vib (Bot) 16 0.368471D+00 -0.433597 -0.998394 Vib (Bot) 17 0.269837D+00 -0.568898 -1.309937 Vib (Bot) 18 0.261111D+00 -0.583175 -1.342809 Vib (V=0) 0.148598D+06 5.172014 11.909002 Vib (V=0) 1 0.125540D+02 1.098783 2.530041 Vib (V=0) 2 0.458804D+01 0.661627 1.523452 Vib (V=0) 3 0.316999D+01 0.501058 1.153729 Vib (V=0) 4 0.263343D+01 0.420521 0.968286 Vib (V=0) 5 0.254952D+01 0.406459 0.935906 Vib (V=0) 6 0.226767D+01 0.355579 0.818752 Vib (V=0) 7 0.223739D+01 0.349742 0.805310 Vib (V=0) 8 0.188429D+01 0.275147 0.633550 Vib (V=0) 9 0.187081D+01 0.272031 0.626374 Vib (V=0) 10 0.164544D+01 0.216283 0.498009 Vib (V=0) 11 0.138872D+01 0.142616 0.328386 Vib (V=0) 12 0.135202D+01 0.130982 0.301596 Vib (V=0) 13 0.129118D+01 0.110988 0.255558 Vib (V=0) 14 0.115761D+01 0.063561 0.146355 Vib (V=0) 15 0.115181D+01 0.061381 0.141336 Vib (V=0) 16 0.112110D+01 0.049646 0.114314 Vib (V=0) 17 0.106817D+01 0.028639 0.065943 Vib (V=0) 18 0.106407D+01 0.026972 0.062105 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.533472D+07 6.727112 15.489747 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000007421 0.000003622 0.000000281 2 13 0.000007320 0.000003827 -0.000000318 3 17 -0.000000150 -0.000013481 0.000000054 4 17 -0.000000079 0.000002663 -0.000047708 5 35 0.000003351 0.000007012 0.000000051 6 17 0.000000227 0.000002644 0.000047709 7 35 -0.000003334 0.000007071 -0.000000042 8 17 0.000000085 -0.000013358 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047709 RMS 0.000014698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00059 0.00471 0.01112 0.01632 0.01664 Eigenvalues --- 0.01971 0.02234 0.03007 0.03881 0.05399 Eigenvalues --- 0.08366 0.11795 0.13750 0.19262 0.23340 Eigenvalues --- 0.26910 0.37778 0.39085 Angle between quadratic step and forces= 65.21 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000010 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.06644 -0.00001 0.00000 -0.00040 -0.00040 -3.06684 Y1 0.86950 0.00000 0.00000 0.00003 0.00004 0.86954 Z1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X2 3.06644 0.00001 0.00000 0.00040 0.00040 3.06684 Y2 0.86950 0.00000 0.00000 0.00003 0.00004 0.86954 Z2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X3 4.94789 0.00000 0.00000 0.00146 0.00146 4.94935 Y3 4.35046 -0.00001 0.00000 -0.00062 -0.00061 4.34985 Z3 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.85057 0.00000 0.00000 0.00068 0.00069 0.85126 Z4 3.07531 -0.00005 0.00000 -0.00058 -0.00058 3.07473 X5 5.22242 0.00000 0.00000 0.00008 0.00008 5.22250 Y5 -2.84917 0.00001 0.00000 -0.00012 -0.00011 -2.84928 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 0.85058 0.00000 0.00000 0.00068 0.00069 0.85126 Z6 -3.07530 0.00005 0.00000 0.00058 0.00058 -3.07473 X7 -5.22242 0.00000 0.00000 -0.00008 -0.00008 -5.22250 Y7 -2.84917 0.00001 0.00000 -0.00012 -0.00011 -2.84929 Z7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X8 -4.94789 0.00000 0.00000 -0.00146 -0.00146 -4.94935 Y8 4.35046 -0.00001 0.00000 -0.00062 -0.00061 4.34985 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001464 0.001800 YES RMS Displacement 0.000541 0.001200 YES Predicted change in Energy=-4.001091D-08 Optimization completed. -- Stationary point found. 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SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 4 minutes 5.2 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 17:26:32 2013.