Entering Gaussian System, Link 0=g09 Input=/work/ah404/AL2CL4BR2/same_Br_Al2Cl4Br2_Freq.com Output=/work/ah404/AL2CL4BR2/same_Br_Al2Cl4Br2_Freq.log Initial command: /apps/gaussian/g09/g09/l1.exe /tmp/pbs.2284524.cx1b/Gau-2355.inp -scrdir=/tmp/pbs.2284524.cx1b/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 2356. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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). 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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 26-Sep-2012 ****************************************** %chk=same_Br_Al2Cl4Br2_Freq.chk %mem=8000MB %nprocshare=4 Will use up to 4 processors via shared memory. ------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput pseudo=cards ------------------------------------------------------- 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; ---------------------- same_Br_Al2Cl4Br2_Freq ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0.00007 -0.62082 1.62638 Al 0.00007 1.01181 0. Al -0.00015 -2.23718 0. Cl 0.00007 -0.62082 -1.62638 Br 1.98082 2.11282 0. Br -1.98037 2.1126 0. Cl -1.82685 -3.25975 0. Cl 1.82585 -3.26095 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 17 0 0.000073 -0.620823 1.626378 2 13 0 0.000073 1.011806 0.000000 3 13 0 -0.000147 -2.237180 0.000000 4 17 0 0.000073 -0.620823 -1.626378 5 35 0 1.980815 2.112823 0.000000 6 35 0 -1.980373 2.112597 0.000000 7 17 0 -1.826852 -3.259750 0.000000 8 17 0 1.825852 -3.260949 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.304470 0.000000 3 Al 2.292971 3.248986 0.000000 4 Cl 3.252756 2.304470 2.292971 0.000000 5 Br 3.747168 2.266181 4.779826 3.747168 0.000000 6 Br 3.746846 2.265813 4.779315 3.746846 3.961188 7 Cl 3.598152 4.645842 2.093442 3.598152 6.585049 8 Cl 3.598450 4.646494 2.093412 3.598450 5.376006 6 7 8 6 Br 0.000000 7 Cl 5.374540 0.000000 8 Cl 6.585009 3.652704 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000073 -0.620823 1.626378 2 13 0 0.000073 1.011806 0.000000 3 13 0 -0.000147 -2.237180 0.000000 4 17 0 0.000073 -0.620823 -1.626378 5 35 0 1.980815 2.112823 0.000000 6 35 0 -1.980373 2.112597 0.000000 7 17 0 -1.826852 -3.259750 0.000000 8 17 0 1.825852 -3.260949 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4871459 0.2776552 0.2031584 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 0.1398310000D+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 **** 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 P 1 1.00 0.000000000000 0.3760000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4340000000D+00 0.1000000000D+01 **** 6 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 P 1 1.00 0.000000000000 0.3760000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4340000000D+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 **** ====================================================================================================== 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 13 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 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 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== There are 92 symmetry adapted basis functions of A' symmetry. There are 48 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. 140 basis functions, 354 primitive gaussians, 148 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.9671177104 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 9.80D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 7223 LenC2= 863 LenP2D= 4678. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 140 RedAO= T NBF= 92 48 NBsUse= 140 1.00D-06 NBFU= 92 48 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.76D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 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. 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") (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=62605808. SCF Done: E(RB3LYP) = -2352.43151353 A.U. after 12 cycles Convg = 0.1173D-08 -V/T = 2.0097 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 140 NOA= 54 NOB= 54 NVA= 86 NVB= 86 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 7223 LenC2= 863 LenP2D= 4678. 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=61614817. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4. 24 vectors produced by pass 0 Test12= 1.94D-14 4.17D-09 XBig12= 1.19D+02 4.94D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.94D-14 4.17D-09 XBig12= 1.47D+01 8.34D-01. 24 vectors produced by pass 2 Test12= 1.94D-14 4.17D-09 XBig12= 3.58D-01 1.30D-01. 24 vectors produced by pass 3 Test12= 1.94D-14 4.17D-09 XBig12= 3.70D-02 3.93D-02. 24 vectors produced by pass 4 Test12= 1.94D-14 4.17D-09 XBig12= 7.28D-05 1.79D-03. 24 vectors produced by pass 5 Test12= 1.94D-14 4.17D-09 XBig12= 2.50D-07 1.04D-04. 9 vectors produced by pass 6 Test12= 1.94D-14 4.17D-09 XBig12= 2.99D-10 3.59D-06. 3 vectors produced by pass 7 Test12= 1.94D-14 4.17D-09 XBig12= 4.75D-13 1.53D-07. Inverted reduced A of dimension 156 with in-core refinement. Isotropic polarizability for W= 0.000000 114.73 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") (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 -- -101.58920-101.58918-101.53481-101.53480 -56.16551 Alpha occ. eigenvalues -- -56.16077 -9.52477 -9.52472 -9.46855 -9.46853 Alpha occ. eigenvalues -- -7.28276 -7.28275 -7.28187 -7.28187 -7.27845 Alpha occ. eigenvalues -- -7.27842 -7.22817 -7.22814 -7.22353 -7.22350 Alpha occ. eigenvalues -- -7.22331 -7.22328 -4.25131 -4.24751 -2.80541 Alpha occ. eigenvalues -- -2.80455 -2.80284 -2.80175 -2.80080 -2.79893 Alpha occ. eigenvalues -- -0.90777 -0.88484 -0.83822 -0.82899 -0.78239 Alpha occ. eigenvalues -- -0.77322 -0.50962 -0.50560 -0.46105 -0.43152 Alpha occ. eigenvalues -- -0.42903 -0.40945 -0.40299 -0.39866 -0.39555 Alpha occ. eigenvalues -- -0.36953 -0.35648 -0.35492 -0.34454 -0.33794 Alpha occ. eigenvalues -- -0.33129 -0.32929 -0.32008 -0.31404 Alpha virt. eigenvalues -- -0.06470 -0.04315 -0.03379 0.00705 0.01603 Alpha virt. eigenvalues -- 0.02258 0.02569 0.04321 0.04530 0.04856 Alpha virt. eigenvalues -- 0.05950 0.06538 0.06945 0.07949 0.08391 Alpha virt. eigenvalues -- 0.12431 0.13948 0.15239 0.18119 0.18744 Alpha virt. eigenvalues -- 0.19183 0.20216 0.27604 0.29392 0.32715 Alpha virt. eigenvalues -- 0.32994 0.33527 0.37189 0.38653 0.39414 Alpha virt. eigenvalues -- 0.39768 0.41912 0.43644 0.43664 0.47897 Alpha virt. eigenvalues -- 0.49488 0.51127 0.52510 0.53088 0.53789 Alpha virt. eigenvalues -- 0.55320 0.55825 0.56032 0.56892 0.57434 Alpha virt. eigenvalues -- 0.57514 0.59543 0.59817 0.60267 0.60955 Alpha virt. eigenvalues -- 0.63236 0.63379 0.63537 0.64464 0.64635 Alpha virt. eigenvalues -- 0.66250 0.68773 0.69579 0.70425 0.71245 Alpha virt. eigenvalues -- 0.75329 0.79817 0.81907 0.82118 0.82277 Alpha virt. eigenvalues -- 0.85167 0.85258 0.85331 0.85649 0.86024 Alpha virt. eigenvalues -- 0.86883 0.89020 0.91341 0.92919 0.96725 Alpha virt. eigenvalues -- 0.98226 0.98990 1.01573 1.06175 1.09669 Alpha virt. eigenvalues -- 1.12217 1.14931 1.24862 1.27994 19.49006 Alpha virt. eigenvalues -- 19.64683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.887628 0.200540 0.204918 -0.050925 -0.018283 -0.018292 2 Al 0.200540 11.121652 -0.025032 0.200540 0.419330 0.419421 3 Al 0.204918 -0.025032 11.255228 0.204918 -0.000347 -0.000340 4 Cl -0.050925 0.200540 0.204918 16.887628 -0.018283 -0.018292 5 Br -0.018283 0.419330 -0.000347 -0.018283 6.877141 -0.022615 6 Br -0.018292 0.419421 -0.000340 -0.018292 -0.022615 6.876882 7 Cl -0.018307 -0.005535 0.424435 -0.018307 -0.000054 0.001062 8 Cl -0.018292 -0.005533 0.424442 -0.018292 0.001060 -0.000054 7 8 1 Cl -0.018307 -0.018292 2 Al -0.005535 -0.005533 3 Al 0.424435 0.424442 4 Cl -0.018307 -0.018292 5 Br -0.000054 0.001060 6 Br 0.001062 -0.000054 7 Cl 16.820565 -0.017484 8 Cl -0.017484 16.820482 Mulliken atomic charges: 1 1 Cl -0.168986 2 Al 0.674618 3 Al 0.511779 4 Cl -0.168986 5 Br -0.237949 6 Br -0.237773 7 Cl -0.186374 8 Cl -0.186328 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.168986 2 Al 0.674618 3 Al 0.511779 4 Cl -0.168986 5 Br -0.237949 6 Br -0.237773 7 Cl -0.186374 8 Cl -0.186328 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Cl -0.717446 2 Al 1.802829 3 Al 1.838744 4 Cl -0.717446 5 Br -0.528713 6 Br -0.528642 7 Cl -0.574670 8 Cl -0.574657 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.717446 2 Al 1.802829 3 Al 1.838744 4 Cl -0.717446 5 Br -0.528713 6 Br -0.528642 7 Cl -0.574670 8 Cl -0.574657 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3009.7575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.2649 Z= 0.0000 Tot= 0.2649 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.2025 YY= -115.7869 ZZ= -103.2650 XY= -0.0057 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4510 YY= -5.0354 ZZ= 7.4865 XY= -0.0057 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0088 YYY= 163.4487 ZZZ= 0.0000 XYY= -0.0002 XXY= 57.6334 XXZ= 0.0000 XZZ= 0.0028 YZZ= 44.8877 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1357.7062 YYYY= -3214.0163 ZZZZ= -523.7585 XXXY= -0.1553 XXXZ= 0.0000 YYYX= -0.1539 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -767.6093 XXZZ= -324.8457 YYZZ= -589.9018 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0429 N-N= 8.309671177104D+02 E-N=-7.245521278735D+03 KE= 2.329844219570D+03 Symmetry A' KE= 1.735844845975D+03 Symmetry A" KE= 5.939993735944D+02 Exact polarizability: 129.700 0.003 127.634 0.000 0.000 86.860 Approx polarizability: 190.831 0.001 162.859 0.000 0.000 132.462 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 7223 LenC2= 902 LenP2D= 6259. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.5895 -3.2582 -1.6800 -0.0031 -0.0031 -0.0014 Low frequencies --- 17.4754 50.7574 72.1111 Diagonal vibrational polarizability: 73.2204310 97.6577234 37.5261514 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 -- 17.4677 50.7570 72.1110 Red. masses -- 43.2483 43.7835 50.8305 Frc consts -- 0.0078 0.0665 0.1557 IR Inten -- 0.4300 0.0000 0.4416 Atom AN X Y Z X Y Z X Y Z 1 17 0.34 0.00 0.00 0.19 0.00 0.00 0.00 -0.20 -0.07 2 13 0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 3 13 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 4 17 0.34 0.00 0.00 -0.19 0.00 0.00 0.00 -0.20 0.07 5 35 -0.05 0.31 0.00 0.00 0.00 0.32 -0.25 0.36 0.00 6 35 -0.05 -0.31 0.00 0.00 0.00 -0.32 0.25 0.36 0.00 7 17 -0.28 0.45 0.00 0.00 0.00 0.60 0.08 -0.46 0.00 8 17 -0.28 -0.45 0.00 0.00 0.00 -0.60 -0.08 -0.46 0.00 4 5 6 A' A" A" Frequencies -- 98.0783 111.5750 112.4589 Red. masses -- 44.1652 35.7998 35.9798 Frc consts -- 0.2503 0.2626 0.2681 IR Inten -- 0.0637 0.0016 6.5590 Atom AN X Y Z X Y Z X Y Z 1 17 -0.23 0.00 0.00 0.62 0.00 -0.01 0.01 -0.15 0.46 2 13 0.32 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.51 3 13 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.18 4 17 -0.23 0.00 0.00 -0.62 0.00 -0.01 -0.01 0.15 0.46 5 35 0.19 0.30 0.00 0.00 0.00 0.10 0.00 0.00 -0.19 6 35 0.19 -0.30 0.00 0.00 0.00 -0.09 0.00 0.00 -0.20 7 17 -0.18 -0.40 0.00 0.00 0.00 -0.31 0.00 0.00 -0.29 8 17 -0.18 0.40 0.00 0.00 0.00 0.32 0.00 0.00 -0.28 7 8 9 A' A" A' Frequencies -- 120.2834 159.7649 165.7959 Red. masses -- 40.3980 31.1710 35.3941 Frc consts -- 0.3444 0.4688 0.5732 IR Inten -- 10.3691 1.3194 6.6895 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.25 -0.08 0.00 0.36 0.11 0.51 0.00 0.00 2 13 0.00 0.37 0.00 0.00 0.00 -0.46 -0.08 0.00 0.00 3 13 0.00 0.11 0.00 0.00 0.00 0.56 -0.34 0.00 0.00 4 17 0.00 0.25 0.08 0.00 -0.36 0.11 0.51 0.00 0.00 5 35 0.27 0.00 0.00 0.00 0.00 0.07 -0.07 -0.10 0.00 6 35 -0.27 0.00 0.00 0.00 0.00 0.07 -0.07 0.10 0.00 7 17 0.30 -0.43 0.00 0.00 0.00 -0.30 -0.18 -0.36 0.00 8 17 -0.30 -0.43 0.00 0.00 0.00 -0.30 -0.18 0.36 0.00 10 11 12 A' A" A' Frequencies -- 187.7782 263.4376 272.0222 Red. masses -- 40.9856 31.0567 38.2877 Frc consts -- 0.8515 1.2699 1.6692 IR Inten -- 1.7308 0.1273 14.6532 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.24 -0.23 0.00 0.50 0.00 0.00 0.41 -0.42 2 13 0.00 0.21 0.00 0.00 0.00 0.52 0.00 0.17 0.00 3 13 0.00 -0.49 0.00 0.00 0.00 -0.47 0.00 -0.29 0.00 4 17 0.00 -0.24 0.23 0.00 -0.50 0.00 0.00 0.41 0.42 5 35 0.28 0.13 0.00 0.00 0.00 0.01 -0.18 -0.12 0.00 6 35 -0.28 0.13 0.00 0.00 0.00 0.01 0.18 -0.12 0.00 7 17 -0.39 0.06 0.00 0.00 0.00 -0.04 -0.23 -0.08 0.00 8 17 0.39 0.06 0.00 0.00 0.00 -0.04 0.23 -0.08 0.00 13 14 15 A' A" A' Frequencies -- 323.8128 412.2616 416.8328 Red. masses -- 34.3588 29.3450 30.0200 Frc consts -- 2.1226 2.9385 3.0732 IR Inten -- 39.9859 139.7358 305.8782 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.28 0.49 0.00 -0.01 -0.38 0.00 -0.18 0.16 2 13 0.00 -0.14 0.00 0.00 0.00 0.57 0.00 0.89 0.00 3 13 0.00 -0.27 0.00 0.00 0.00 0.62 0.00 0.16 0.00 4 17 0.00 0.28 -0.49 0.00 0.01 -0.38 0.00 -0.18 -0.16 5 35 0.03 0.02 0.00 0.00 0.00 -0.02 -0.11 -0.07 0.00 6 35 -0.03 0.02 0.00 0.00 0.00 -0.02 0.11 -0.07 0.00 7 17 -0.32 -0.18 0.00 0.00 0.00 -0.04 -0.12 -0.06 0.00 8 17 0.32 -0.18 0.00 0.00 0.00 -0.04 0.12 -0.06 0.00 16 17 18 A' A' A' Frequencies -- 499.5155 503.2927 612.9449 Red. masses -- 30.2221 29.6323 29.1014 Frc consts -- 4.4430 4.4224 6.4418 IR Inten -- 147.0330 111.0355 177.4591 Atom AN X Y Z X Y Z X Y Z 1 17 -0.02 0.00 0.00 0.00 -0.05 -0.12 -0.01 0.00 0.00 2 13 0.97 0.00 0.00 0.01 -0.24 0.00 0.04 0.00 0.00 3 13 -0.03 -0.01 0.00 0.00 0.79 0.00 0.86 0.00 0.00 4 17 -0.02 0.00 0.00 0.00 -0.05 0.12 -0.01 0.00 0.00 5 35 -0.16 -0.08 0.00 0.02 0.02 0.00 -0.01 0.00 0.00 6 35 -0.16 0.08 0.00 -0.03 0.02 0.00 -0.01 0.00 0.00 7 17 0.02 0.01 0.00 -0.32 -0.20 0.00 -0.32 -0.17 0.00 8 17 0.02 -0.01 0.00 0.32 -0.20 0.00 -0.32 0.17 0.00 ------------------- - 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 13 and mass 26.98154 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 35 and mass 78.91834 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 -- 3704.723896499.937158883.41988 X 0.00020 1.00000 0.00000 Y 1.00000 -0.00020 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) 0.02338 0.01333 0.00975 Rotational constants (GHZ): 0.48715 0.27766 0.20316 Zero-point vibrational energy 26319.0 (Joules/Mol) 6.29039 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.13 73.03 103.75 141.11 160.53 (Kelvin) 161.80 173.06 229.87 238.54 270.17 379.03 391.38 465.89 593.15 599.73 718.69 724.13 881.89 Zero-point correction= 0.010024 (Hartree/Particle) Thermal correction to Energy= 0.022572 Thermal correction to Enthalpy= 0.023516 Thermal correction to Gibbs Free Energy= -0.034160 Sum of electronic and zero-point Energies= -2352.421489 Sum of electronic and thermal Energies= -2352.408942 Sum of electronic and thermal Enthalpies= -2352.407998 Sum of electronic and thermal Free Energies= -2352.465674 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.164 36.755 121.389 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.725 Vibrational 12.386 30.793 44.197 Vibration 1 0.593 1.986 6.903 Vibration 2 0.595 1.977 4.788 Vibration 3 0.598 1.967 4.095 Vibration 4 0.604 1.951 3.492 Vibration 5 0.607 1.940 3.241 Vibration 6 0.607 1.939 3.226 Vibration 7 0.609 1.932 3.096 Vibration 8 0.622 1.892 2.553 Vibration 9 0.624 1.885 2.483 Vibration 10 0.632 1.857 2.250 Vibration 11 0.670 1.740 1.639 Vibration 12 0.675 1.725 1.583 Vibration 13 0.708 1.628 1.291 Vibration 14 0.776 1.444 0.919 Vibration 15 0.780 1.434 0.903 Vibration 16 0.855 1.251 0.659 Vibration 17 0.859 1.243 0.650 Vibration 18 0.972 1.004 0.428 Q Log10(Q) Ln(Q) Total Bot 0.515783D+16 15.712467 36.179293 Total V=0 0.210547D+21 20.323348 46.796239 Vib (Bot) 0.380041D+01 0.579831 1.335109 Vib (Bot) 1 0.118598D+02 1.074079 2.473157 Vib (Bot) 2 0.407249D+01 0.609860 1.404256 Vib (Bot) 3 0.285924D+01 0.456251 1.050557 Vib (Bot) 4 0.209326D+01 0.320823 0.738723 Vib (Bot) 5 0.183502D+01 0.263642 0.607057 Vib (Bot) 6 0.182025D+01 0.260132 0.598975 Vib (Bot) 7 0.169886D+01 0.230156 0.529955 Vib (Bot) 8 0.126549D+01 0.102257 0.235456 Vib (Bot) 9 0.121716D+01 0.085346 0.196516 Vib (Bot) 10 0.106669D+01 0.028038 0.064561 Vib (Bot) 11 0.736044D+00 -0.133096 -0.306466 Vib (Bot) 12 0.709728D+00 -0.148908 -0.342874 Vib (Bot) 13 0.579200D+00 -0.237172 -0.546108 Vib (Bot) 14 0.428423D+00 -0.368127 -0.847644 Vib (Bot) 15 0.422264D+00 -0.374416 -0.862124 Vib (Bot) 16 0.329167D+00 -0.482584 -1.111192 Vib (Bot) 17 0.325600D+00 -0.487315 -1.122085 Vib (Bot) 18 0.240362D+00 -0.619135 -1.425610 Vib (V=0) 0.155136D+06 5.190712 11.952055 Vib (V=0) 1 0.123704D+02 1.092383 2.515304 Vib (V=0) 2 0.460307D+01 0.663048 1.526724 Vib (V=0) 3 0.340263D+01 0.531815 1.224549 Vib (V=0) 4 0.265215D+01 0.423598 0.975369 Vib (V=0) 5 0.240192D+01 0.380559 0.876270 Vib (V=0) 6 0.238768D+01 0.377975 0.870320 Vib (V=0) 7 0.227091D+01 0.356199 0.820179 Vib (V=0) 8 0.186068D+01 0.269672 0.620943 Vib (V=0) 9 0.181585D+01 0.259080 0.596555 Vib (V=0) 10 0.167806D+01 0.224808 0.517639 Vib (V=0) 11 0.138981D+01 0.142955 0.329166 Vib (V=0) 12 0.136817D+01 0.136139 0.313472 Vib (V=0) 13 0.126516D+01 0.102146 0.235200 Vib (V=0) 14 0.115844D+01 0.063874 0.147076 Vib (V=0) 15 0.115445D+01 0.062376 0.143625 Vib (V=0) 16 0.109862D+01 0.040849 0.094058 Vib (V=0) 17 0.109667D+01 0.040076 0.092279 Vib (V=0) 18 0.105477D+01 0.023159 0.053326 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.523563D+07 6.718969 15.470998 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000006936 0.000002829 0.000073718 2 13 0.000076185 0.000068088 0.000000000 3 13 -0.000014955 -0.000083767 0.000000000 4 17 0.000006936 0.000002829 -0.000073718 5 35 -0.000051911 -0.000025230 0.000000000 6 35 -0.000028729 0.000023847 0.000000000 7 17 -0.000013607 0.000002872 0.000000000 8 17 0.000019145 0.000008533 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083767 RMS 0.000037650 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. Eigenvalues --- 0.00054 0.00470 0.01081 0.01703 0.01730 Eigenvalues --- 0.01858 0.02291 0.03052 0.03871 0.05497 Eigenvalues --- 0.08346 0.11812 0.13977 0.19165 0.23049 Eigenvalues --- 0.29163 0.33355 0.41942 Angle between quadratic step and forces= 58.50 degrees. ClnCor: largest displacement from symmetrization is 3.75D-12 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.01D-14 for atom 7. TrRot= -0.000033 -0.000028 0.000000 0.000008 0.000000 0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00014 0.00001 0.00000 -0.00023 -0.00025 -0.00011 Y1 -1.17319 0.00000 0.00000 -0.00017 -0.00020 -1.17339 Z1 3.07341 0.00007 0.00000 0.00039 0.00039 3.07380 X2 0.00014 0.00008 0.00000 0.00018 0.00012 0.00026 Y2 1.91204 0.00007 0.00000 0.00023 0.00021 1.91224 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -0.00028 -0.00001 0.00000 -0.00025 -0.00021 -0.00049 Y3 -4.22766 -0.00008 0.00000 -0.00072 -0.00074 -4.22840 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00014 0.00001 0.00000 -0.00023 -0.00025 -0.00011 Y4 -1.17319 0.00000 0.00000 -0.00017 -0.00020 -1.17339 Z4 -3.07341 -0.00007 0.00000 -0.00039 -0.00039 -3.07380 X5 3.74320 -0.00005 0.00000 -0.00001 -0.00011 3.74309 Y5 3.99266 -0.00003 0.00000 -0.00033 -0.00029 3.99236 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -3.74236 -0.00003 0.00000 0.00038 0.00028 -3.74208 Y6 3.99223 0.00002 0.00000 0.00111 0.00103 3.99326 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -3.45225 -0.00001 0.00000 -0.00036 -0.00029 -3.45254 Y7 -6.16003 0.00000 0.00000 -0.00051 -0.00059 -6.16062 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 3.45036 0.00002 0.00000 0.00064 0.00070 3.45106 Y8 -6.16230 0.00001 0.00000 0.00077 0.00080 -6.16150 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001026 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-9.646580D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Sep 26 15:55:24 2012.