Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83376/Gau-12953.inp" -scrdir="/home/scan-user-1/run/83376/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12954. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 18-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5767957.cx1b/rwf ------------------------------------------------------- # 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=-5,140=1/1,2,3; 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; --------------- 2br at top freq --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.62293 0. 0.46038 Al -1.62293 0. 0.46038 Br -2.76287 0. -1.508 Br 2.76287 0. -1.508 Cl 0. 1.62706 0.45095 Cl 0. -1.62706 0.45095 Cl -2.61977 0. 2.3017 Cl 2.61977 0. 2.3017 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 1.622926 0.000000 0.460380 2 13 0 -1.622926 0.000000 0.460380 3 35 0 -2.762869 0.000000 -1.508001 4 35 0 2.762869 0.000000 -1.508001 5 17 0 0.000000 1.627063 0.450952 6 17 0 0.000000 -1.627063 0.450952 7 17 0 -2.619768 0.000000 2.301703 8 17 0 2.619768 0.000000 2.301703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245852 0.000000 3 Br 4.807257 2.274641 0.000000 4 Br 2.274641 4.807257 5.525738 0.000000 5 Cl 2.298110 2.298110 3.757429 3.757429 0.000000 6 Cl 2.298110 2.298110 3.757429 3.757429 3.254126 7 Cl 4.625032 2.093840 3.812391 6.594439 3.596637 8 Cl 2.093840 4.625032 6.594439 3.812391 3.596637 6 7 8 6 Cl 0.000000 7 Cl 3.596637 0.000000 8 Cl 3.596637 5.239536 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622926 0.460380 2 13 0 0.000000 -1.622926 0.460380 3 35 0 0.000000 -2.762869 -1.508001 4 35 0 0.000000 2.762869 -1.508001 5 17 0 -1.627063 0.000000 0.450952 6 17 0 1.627063 0.000000 0.450952 7 17 0 0.000000 -2.619768 2.301703 8 17 0 0.000000 2.619768 2.301703 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381844 0.2511682 0.1958179 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 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8936988316 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 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 EigKep= 5.49D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37734412. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41626680 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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 4 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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 symmetry-blocked form, NReq=37666058. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+02 4.48D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.52D-14 6.67D-09 XBig12= 1.06D+01 8.47D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 2.68D-01 1.26D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.88D-02 2.72D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 9.88D-05 1.84D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.87D-07 1.25D-04. 10 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 6.20D-10 5.86D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.65D-12 2.41D-07. 3 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 3.87D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 106 with 15 vectors. Isotropic polarizability for W= 0.000000 104.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59182-101.59180-101.53727-101.53726 -56.16348 Alpha occ. eigenvalues -- -56.16347 -9.52754 -9.52749 -9.47103 -9.47100 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28463 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23064 -7.23064 -7.22598 -7.22598 Alpha occ. eigenvalues -- -7.22576 -7.22576 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83721 -0.83566 -0.78015 Alpha occ. eigenvalues -- -0.77941 -0.51124 -0.50844 -0.46392 -0.43579 Alpha occ. eigenvalues -- -0.42583 -0.41234 -0.41202 -0.40141 -0.38668 Alpha occ. eigenvalues -- -0.37258 -0.35485 -0.35259 -0.35066 -0.34941 Alpha occ. eigenvalues -- -0.32293 -0.32276 -0.31973 -0.31903 Alpha virt. eigenvalues -- -0.06381 -0.04769 -0.03209 0.01409 0.01955 Alpha virt. eigenvalues -- 0.02803 0.03033 0.05132 0.08362 0.11548 Alpha virt. eigenvalues -- 0.13387 0.14618 0.14934 0.17135 0.18199 Alpha virt. eigenvalues -- 0.19674 0.27899 0.32836 0.33001 0.33491 Alpha virt. eigenvalues -- 0.33674 0.34871 0.37523 0.37704 0.37835 Alpha virt. eigenvalues -- 0.40934 0.43201 0.43772 0.47853 0.47932 Alpha virt. eigenvalues -- 0.50571 0.51286 0.52094 0.53704 0.54158 Alpha virt. eigenvalues -- 0.54399 0.55281 0.55282 0.58692 0.61772 Alpha virt. eigenvalues -- 0.61975 0.63112 0.64141 0.65061 0.65088 Alpha virt. eigenvalues -- 0.66704 0.69185 0.74038 0.79899 0.80705 Alpha virt. eigenvalues -- 0.81573 0.84442 0.84529 0.85542 0.85673 Alpha virt. eigenvalues -- 0.85766 0.86036 0.89707 0.95223 0.95324 Alpha virt. eigenvalues -- 0.97359 0.97543 1.05757 1.06512 1.09203 Alpha virt. eigenvalues -- 1.14467 1.25499 1.25845 19.15949 19.51540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289948 -0.043750 -0.002329 0.449387 0.199066 0.199066 2 Al -0.043750 11.289948 0.449387 -0.002329 0.199066 0.199066 3 Br -0.002329 0.449387 6.755266 0.000005 -0.018078 -0.018078 4 Br 0.449387 -0.002329 0.000005 6.755266 -0.018078 -0.018078 5 Cl 0.199066 0.199066 -0.018078 -0.018078 16.884120 -0.050097 6 Cl 0.199066 0.199066 -0.018078 -0.018078 -0.050097 16.884120 7 Cl -0.004526 0.420058 -0.017291 -0.000003 -0.018400 -0.018400 8 Cl 0.420058 -0.004526 -0.000003 -0.017291 -0.018400 -0.018400 7 8 1 Al -0.004526 0.420058 2 Al 0.420058 -0.004526 3 Br -0.017291 -0.000003 4 Br -0.000003 -0.017291 5 Cl -0.018400 -0.018400 6 Cl -0.018400 -0.018400 7 Cl 16.823539 0.000022 8 Cl 0.000022 16.823539 Mulliken charges: 1 1 Al 0.493078 2 Al 0.493078 3 Br -0.148880 4 Br -0.148880 5 Cl -0.159200 6 Cl -0.159200 7 Cl -0.184998 8 Cl -0.184998 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493078 2 Al 0.493078 3 Br -0.148880 4 Br -0.148880 5 Cl -0.159200 6 Cl -0.159200 7 Cl -0.184998 8 Cl -0.184998 APT charges: 1 1 Al 1.822878 2 Al 1.822878 3 Br -0.516287 4 Br -0.516287 5 Cl -0.722476 6 Cl -0.722476 7 Cl -0.584115 8 Cl -0.584115 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822878 2 Al 1.822878 3 Br -0.516287 4 Br -0.516287 5 Cl -0.722476 6 Cl -0.722476 7 Cl -0.584115 8 Cl -0.584115 Electronic spatial extent (au): = 2830.7538 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1690 Tot= 0.1690 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9073 YY= -116.8707 ZZ= -114.5089 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5217 YY= -5.4417 ZZ= -3.0799 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.0514 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7141 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.8060 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.2816 YYYY= -3098.9759 ZZZZ= -1427.3973 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.9777 XXZZ= -330.3727 YYZZ= -767.8550 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.258936988316D+02 E-N=-7.235213675642D+03 KE= 2.329923199113D+03 Symmetry A1 KE= 1.052370451556D+03 Symmetry A2 KE= 1.119186255547D+02 Symmetry B1 KE= 4.820995383749D+02 Symmetry B2 KE= 6.835345836283D+02 Exact polarizability: 78.134 0.000 117.719 0.000 0.000 118.543 Approx polarizability: 110.999 0.000 143.340 0.000 0.000 171.540 4 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2528 -2.3928 -0.0052 -0.0050 -0.0043 1.2845 Low frequencies --- 17.1623 50.9093 78.5490 Diagonal vibrational polarizability: 41.1609729 98.5896033 73.7461274 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 A1 A2 A1 Frequencies -- 17.1623 50.9093 78.5490 Red. masses -- 51.7017 43.3029 42.3573 Frc consts -- 0.0090 0.0661 0.1540 IR Inten -- 0.4373 0.0000 0.0227 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.09 0.12 0.00 0.00 0.00 -0.13 0.03 2 13 0.00 0.00 0.09 -0.12 0.00 0.00 0.00 0.13 0.03 3 35 0.00 0.41 -0.15 0.31 0.00 0.00 0.00 0.29 -0.06 4 35 0.00 -0.41 -0.15 -0.31 0.00 0.00 0.00 -0.29 -0.06 5 17 0.00 0.00 0.39 0.00 0.12 0.00 -0.08 0.00 -0.15 6 17 0.00 0.00 0.39 0.00 -0.12 0.00 0.08 0.00 -0.15 7 17 0.00 -0.37 -0.11 -0.61 0.00 0.00 0.00 0.55 0.25 8 17 0.00 0.37 -0.11 0.61 0.00 0.00 0.00 -0.55 0.25 4 5 6 B2 B1 B2 Frequencies -- 98.9637 103.1818 120.5184 Red. masses -- 41.9959 37.9302 38.6301 Frc consts -- 0.2423 0.2379 0.3306 IR Inten -- 0.1737 2.7494 12.9166 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.15 -0.36 -0.25 0.00 0.00 0.00 -0.28 -0.01 2 13 0.00 -0.15 0.36 -0.25 0.00 0.00 0.00 -0.28 0.01 3 35 0.00 0.30 0.15 0.21 0.00 0.00 0.00 0.06 -0.23 4 35 0.00 0.30 -0.15 0.21 0.00 0.00 0.00 0.06 0.23 5 17 0.00 -0.17 0.00 -0.32 0.00 0.54 0.00 -0.29 0.00 6 17 0.00 -0.17 0.00 -0.32 0.00 -0.54 0.00 -0.29 0.00 7 17 0.00 -0.38 0.25 0.03 0.00 0.00 0.00 0.37 0.38 8 17 0.00 -0.38 -0.25 0.03 0.00 0.00 0.00 0.37 -0.38 7 8 9 B1 A2 A1 Frequencies -- 122.6565 156.7602 158.4403 Red. masses -- 34.1950 31.3212 41.2673 Frc consts -- 0.3031 0.4535 0.6104 IR Inten -- 5.9921 0.0000 5.1449 Atom AN X Y Z X Y Z X Y Z 1 13 0.25 0.00 0.00 0.53 0.00 0.00 0.00 -0.06 0.15 2 13 0.25 0.00 0.00 -0.53 0.00 0.00 0.00 0.06 0.15 3 35 -0.05 0.00 0.00 0.09 0.00 0.00 0.00 0.17 0.21 4 35 -0.05 0.00 0.00 -0.09 0.00 0.00 0.00 -0.17 0.21 5 17 0.35 0.00 0.36 0.00 0.38 0.00 -0.02 0.00 -0.55 6 17 0.35 0.00 -0.36 0.00 -0.38 0.00 0.02 0.00 -0.55 7 17 -0.43 0.00 0.00 0.26 0.00 0.00 0.00 -0.30 -0.05 8 17 -0.43 0.00 0.00 -0.26 0.00 0.00 0.00 0.30 -0.05 10 11 12 A1 A2 B2 Frequencies -- 193.9272 263.9088 278.8982 Red. masses -- 35.0491 31.0094 38.2999 Frc consts -- 0.7766 1.2725 1.7553 IR Inten -- 1.5822 0.0000 25.4465 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.39 -0.18 -0.50 0.00 0.00 0.00 -0.10 -0.18 2 13 0.00 0.39 -0.18 0.50 0.00 0.00 0.00 -0.10 0.18 3 35 0.00 0.02 0.18 0.01 0.00 0.00 0.00 -0.11 -0.19 4 35 0.00 -0.02 0.18 -0.01 0.00 0.00 0.00 -0.11 0.19 5 17 -0.27 0.00 0.14 0.00 0.50 0.00 0.00 0.52 0.00 6 17 0.27 0.00 0.14 0.00 -0.50 0.00 0.00 0.52 0.00 7 17 0.00 0.14 -0.42 0.04 0.00 0.00 0.00 -0.20 0.32 8 17 0.00 -0.14 -0.42 -0.04 0.00 0.00 0.00 -0.20 -0.32 13 14 15 A1 B1 B2 Frequencies -- 308.6925 413.2176 419.9850 Red. masses -- 36.3720 29.3582 30.2077 Frc consts -- 2.0421 2.9535 3.1393 IR Inten -- 2.2104 149.0597 410.9537 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.05 -0.13 0.59 0.00 0.00 0.00 0.60 -0.22 2 13 0.00 -0.05 -0.13 0.59 0.00 0.00 0.00 0.60 0.22 3 35 0.00 0.07 0.12 -0.02 0.00 0.00 0.00 -0.08 -0.12 4 35 0.00 -0.07 0.12 -0.02 0.00 0.00 0.00 -0.08 0.12 5 17 0.63 0.00 0.04 -0.38 0.00 0.00 0.00 -0.21 0.00 6 17 -0.63 0.00 0.04 -0.38 0.00 0.00 0.00 -0.21 0.00 7 17 0.00 0.15 -0.20 -0.04 0.00 0.00 0.00 -0.09 0.12 8 17 0.00 -0.15 -0.20 -0.04 0.00 0.00 0.00 -0.09 -0.12 16 17 18 A1 B2 A1 Frequencies -- 461.1878 570.2858 582.3140 Red. masses -- 29.5959 29.4403 29.3166 Frc consts -- 3.7088 5.6413 5.8570 IR Inten -- 34.6645 32.3630 277.6550 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.61 -0.25 0.00 0.15 0.59 0.00 0.19 0.58 2 13 0.00 -0.61 -0.25 0.00 0.15 -0.59 0.00 -0.19 0.58 3 35 0.00 0.07 0.11 0.00 0.03 0.06 0.00 -0.02 -0.05 4 35 0.00 -0.07 0.11 0.00 0.03 -0.06 0.00 0.02 -0.05 5 17 -0.19 0.00 0.02 0.00 -0.01 0.00 -0.03 0.00 -0.02 6 17 0.19 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 -0.02 7 17 0.00 0.07 -0.08 0.00 -0.17 0.31 0.00 0.16 -0.31 8 17 0.00 -0.07 -0.08 0.00 -0.17 -0.31 0.00 -0.16 -0.31 ------------------- - 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 -- 3353.388087185.390199216.42391 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02583 0.01205 0.00940 Rotational constants (GHZ): 0.53818 0.25117 0.19582 Zero-point vibrational energy 26315.2 (Joules/Mol) 6.28948 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.69 73.25 113.01 142.39 148.46 (Kelvin) 173.40 176.48 225.54 227.96 279.02 379.71 401.27 444.14 594.53 604.26 663.55 820.51 837.82 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= -0.033487 Sum of electronic and zero-point Energies= -2352.406244 Sum of electronic and thermal Energies= -2352.393700 Sum of electronic and thermal Enthalpies= -2352.392755 Sum of electronic and thermal Free Energies= -2352.449754 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.762 119.963 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.385 Vibrational 12.384 30.801 44.112 Vibration 1 0.593 1.986 6.938 Vibration 2 0.595 1.977 4.782 Vibration 3 0.600 1.964 3.927 Vibration 4 0.604 1.950 3.475 Vibration 5 0.605 1.947 3.393 Vibration 6 0.609 1.932 3.092 Vibration 7 0.610 1.930 3.058 Vibration 8 0.620 1.895 2.589 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 1.540 Vibration 13 0.698 1.657 1.369 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 0.252858D+16 15.402876 35.466433 Total V=0 0.103061D+21 20.013095 46.081854 Vib (Bot) 0.365716D+01 0.563144 1.296686 Vib (Bot) 1 0.120709D+02 1.081741 2.490801 Vib (Bot) 2 0.406025D+01 0.608553 1.401245 Vib (Bot) 3 0.262243D+01 0.418704 0.964103 Vib (Bot) 4 0.207418D+01 0.316847 0.729567 Vib (Bot) 5 0.198775D+01 0.298362 0.687003 Vib (Bot) 6 0.169545D+01 0.229285 0.527949 Vib (Bot) 7 0.166506D+01 0.221430 0.509861 Vib (Bot) 8 0.129092D+01 0.110900 0.255356 Vib (Bot) 9 0.127658D+01 0.106049 0.244187 Vib (Bot) 10 0.103055D+01 0.013069 0.030094 Vib (Bot) 11 0.734557D+00 -0.133974 -0.308487 Vib (Bot) 12 0.689762D+00 -0.161301 -0.371409 Vib (Bot) 13 0.613025D+00 -0.212522 -0.489350 Vib (Bot) 14 0.427124D+00 -0.369446 -0.850680 Vib (Bot) 15 0.418090D+00 -0.378731 -0.872059 Vib (Bot) 16 0.368442D+00 -0.433631 -0.998472 Vib (Bot) 17 0.269798D+00 -0.568961 -1.310082 Vib (Bot) 18 0.261077D+00 -0.583231 -1.342939 Vib (V=0) 0.149060D+06 5.173362 11.912107 Vib (V=0) 1 0.125813D+02 1.099725 2.532211 Vib (V=0) 2 0.459092D+01 0.661900 1.524081 Vib (V=0) 3 0.316967D+01 0.501015 1.153629 Vib (V=0) 4 0.263360D+01 0.420549 0.968350 Vib (V=0) 5 0.254967D+01 0.406484 0.935964 Vib (V=0) 6 0.226764D+01 0.355574 0.818740 Vib (V=0) 7 0.223851D+01 0.349959 0.805811 Vib (V=0) 8 0.188437D+01 0.275166 0.633593 Vib (V=0) 9 0.187101D+01 0.272076 0.626477 Vib (V=0) 10 0.164544D+01 0.216282 0.498008 Vib (V=0) 11 0.138858D+01 0.142571 0.328282 Vib (V=0) 12 0.135192D+01 0.130952 0.301528 Vib (V=0) 13 0.129107D+01 0.110951 0.255475 Vib (V=0) 14 0.115760D+01 0.063558 0.146347 Vib (V=0) 15 0.115177D+01 0.061364 0.141296 Vib (V=0) 16 0.112109D+01 0.049639 0.114299 Vib (V=0) 17 0.106815D+01 0.028631 0.065925 Vib (V=0) 18 0.106406D+01 0.026965 0.062090 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.266726D+07 6.426065 14.796561 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000004815 0.000000000 -0.000017616 2 13 0.000004815 0.000000000 -0.000017616 3 35 -0.000005080 0.000000000 0.000002469 4 35 0.000005080 0.000000000 0.000002469 5 17 0.000000000 0.000001091 0.000011484 6 17 0.000000000 -0.000001091 0.000011484 7 17 0.000002601 0.000000000 0.000003663 8 17 -0.000002601 0.000000000 0.000003663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017616 RMS 0.000006574 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 --- 0.00058 0.00471 0.01112 0.01632 0.01664 Eigenvalues --- 0.01969 0.02234 0.03007 0.03880 0.05399 Eigenvalues --- 0.08369 0.11799 0.13756 0.19263 0.23346 Eigenvalues --- 0.26915 0.37784 0.39090 Angle between quadratic step and forces= 78.10 degrees. ClnCor: largest displacement from symmetrization is 1.16D-11 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.31D-29 for atom 5. TrRot= 0.000000 0.000000 -0.000050 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.06689 0.00000 0.00000 -0.00005 -0.00005 3.06684 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.86999 -0.00002 0.00000 -0.00023 -0.00028 0.86971 X2 -3.06689 0.00000 0.00000 0.00005 0.00005 -3.06684 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.86999 -0.00002 0.00000 -0.00023 -0.00028 0.86971 X3 -5.22107 -0.00001 0.00000 -0.00143 -0.00143 -5.22249 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -2.84971 0.00000 0.00000 0.00064 0.00059 -2.84912 X4 5.22107 0.00001 0.00000 0.00143 0.00143 5.22249 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -2.84971 0.00000 0.00000 0.00064 0.00059 -2.84912 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 3.07470 0.00000 0.00000 0.00003 0.00003 3.07473 Z5 0.85217 0.00001 0.00000 -0.00069 -0.00074 0.85144 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -3.07470 0.00000 0.00000 -0.00003 -0.00003 -3.07473 Z6 0.85217 0.00001 0.00000 -0.00069 -0.00074 0.85144 X7 -4.95064 0.00000 0.00000 0.00129 0.00129 -4.94936 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 4.34959 0.00000 0.00000 0.00048 0.00043 4.35002 X8 4.95064 0.00000 0.00000 -0.00129 -0.00129 4.94936 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 4.34959 0.00000 0.00000 0.00048 0.00043 4.35002 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001428 0.001800 YES RMS Displacement 0.000636 0.001200 YES Predicted change in Energy=-1.036447D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 19:49:15 2013.