Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66548/Gau-29966.inp -scrdir=/home/scan-user-1/run/66548/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 29967. 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 21-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2968023.cx1b/rwf ------------------------------------------------------ # freq b3lyp/gen geom=connectivity pseudo=read gfinput ------------------------------------------------------ 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; ---------------------- alcl4br2 freq isomer 1 ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Cl 0. 2.75172 1.82904 Cl 0. 2.75255 -1.82866 Cl 0. -2.75172 1.82904 Cl 0. -2.75255 -1.82866 Br 1.78662 0. -0.00017 Br -1.78662 0. -0.00017 Al 0. -1.7334 -0.00004 Al 0. 1.7334 -0.00004 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 0.000000 2.751717 1.829037 2 17 0 0.000000 2.752549 -1.828656 3 17 0 0.000000 -2.751717 1.829037 4 17 0 0.000000 -2.752549 -1.828656 5 35 0 1.786624 0.000000 -0.000170 6 35 0 -1.786624 0.000000 -0.000170 7 13 0 0.000000 -1.733401 -0.000040 8 13 0 0.000000 1.733401 -0.000040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.657693 0.000000 3 Cl 5.503434 6.608756 0.000000 4 Cl 6.608756 5.505098 3.657693 0.000000 5 Br 3.756324 3.756583 3.756324 3.756583 0.000000 6 Br 3.756324 3.756583 3.756324 3.756583 3.573248 7 Al 4.843739 4.844335 2.093440 2.093442 2.489318 8 Al 2.093440 2.093442 4.843739 4.844335 2.489318 6 7 8 6 Br 0.000000 7 Al 2.489318 0.000000 8 Al 2.489318 3.466802 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] 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 17 0 0.000000 2.751717 1.829037 2 17 0 0.000000 2.752549 -1.828656 3 17 0 0.000000 -2.751717 1.829037 4 17 0 0.000000 -2.752549 -1.828656 5 35 0 1.786624 0.000000 -0.000170 6 35 0 -1.786624 0.000000 -0.000170 7 13 0 0.000000 -1.733401 -0.000040 8 13 0 0.000000 1.733401 -0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201207 0.2991418 0.2929038 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 17 No pseudopotential on this center. 2 17 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 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 13 No pseudopotential on this center. 8 13 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 0.2518010000D+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 0.2518010000D+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 **** 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 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 **** 7 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 **** 8 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 **** There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0411916629 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 45 17 21 41 NBsUse= 124 1.00D-06 NBFU= 45 17 21 41 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B2) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) The electronic state of the initial guess is 1-A1. 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=37524322. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40630797 A.U. after 11 cycles Convg = 0.9347D-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 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=37080046. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 9.51D+01 3.63D+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= 1.07D+01 8.41D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 1.81D-01 1.07D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.21D-02 2.14D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 1.33D-04 3.23D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 4.24D-07 1.53D-04. 12 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 7.36D-10 5.82D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.89D-12 2.43D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 5.06D-15 1.16D-08. Inverted reduced A of dimension 107 with in-core refinement. Isotropic polarizability for W= 0.000000 107.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53736-101.53734-101.53734-101.53733 -56.15905 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47110 -9.47109 Alpha occ. eigenvalues -- -7.23078 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22603 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22585 -7.22585 -4.24814 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83135 -0.83025 Alpha occ. eigenvalues -- -0.82359 -0.49395 -0.48451 -0.43059 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40560 -0.40315 -0.38052 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34240 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06245 -0.03017 0.01473 0.01665 Alpha virt. eigenvalues -- 0.02758 0.02922 0.04716 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13534 0.14951 0.16252 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32015 0.32839 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34030 0.34116 0.34780 0.41249 0.43199 Alpha virt. eigenvalues -- 0.43429 0.43574 0.45081 0.45510 0.46124 Alpha virt. eigenvalues -- 0.48467 0.50129 0.50687 0.53934 0.55141 Alpha virt. eigenvalues -- 0.55992 0.57301 0.59707 0.60593 0.61069 Alpha virt. eigenvalues -- 0.61896 0.62565 0.62891 0.64005 0.67436 Alpha virt. eigenvalues -- 0.68138 0.68425 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85405 0.85560 Alpha virt. eigenvalues -- 0.86536 0.89335 0.90279 0.91713 0.92672 Alpha virt. eigenvalues -- 0.94964 0.95382 0.98986 1.01983 1.20469 Alpha virt. eigenvalues -- 1.21262 1.27166 1.27696 19.05615 19.81319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.828099 -0.017297 0.000048 -0.000001 -0.017828 -0.017828 2 Cl -0.017297 16.828066 -0.000001 0.000047 -0.017816 -0.017816 3 Cl 0.000048 -0.000001 16.828099 -0.017297 -0.017828 -0.017828 4 Cl -0.000001 0.000047 -0.017297 16.828066 -0.017816 -0.017816 5 Br -0.017828 -0.017816 -0.017828 -0.017816 6.815817 -0.047317 6 Br -0.017828 -0.017816 -0.017828 -0.017816 -0.047317 6.815817 7 Al -0.004221 -0.004219 0.412331 0.412327 0.213349 0.213349 8 Al 0.412331 0.412327 -0.004221 -0.004219 0.213349 0.213349 7 8 1 Cl -0.004221 0.412331 2 Cl -0.004219 0.412327 3 Cl 0.412331 -0.004221 4 Cl 0.412327 -0.004219 5 Br 0.213349 0.213349 6 Br 0.213349 0.213349 7 Al 11.303512 -0.036933 8 Al -0.036933 11.303512 Mulliken atomic charges: 1 1 Cl -0.183303 2 Cl -0.183292 3 Cl -0.183303 4 Cl -0.183292 5 Br -0.123910 6 Br -0.123910 7 Al 0.490505 8 Al 0.490505 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183303 2 Cl -0.183292 3 Cl -0.183303 4 Cl -0.183292 5 Br -0.123910 6 Br -0.123910 7 Al 0.490505 8 Al 0.490505 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Cl -0.588047 2 Cl -0.588051 3 Cl -0.588047 4 Cl -0.588051 5 Br -0.671982 6 Br -0.671982 7 Al 1.848080 8 Al 1.848080 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.588047 2 Cl -0.588051 3 Cl -0.588047 4 Cl -0.588051 5 Br -0.671982 6 Br -0.671982 7 Al 1.848080 8 Al 1.848080 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3338.3921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0012 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.1855 YY= -115.7025 ZZ= -114.1687 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1667 YY= -4.3503 ZZ= -2.8164 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0138 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0032 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0030 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -708.5744 YYYY= -2990.9714 ZZZZ= -1155.0216 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -580.2794 XXZZ= -317.4802 YYZZ= -710.1520 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500411916629D+02 E-N=-7.084757552616D+03 KE= 2.329846351920D+03 Symmetry A1 KE= 1.052668421313D+03 Symmetry A2 KE= 1.121264484531D+02 Symmetry B1 KE= 1.143786929371D+02 Symmetry B2 KE= 1.050672789216D+03 Exact polarizability: 90.439 0.000 125.360 0.000 0.000 105.380 Approx polarizability: 133.314 0.000 155.089 0.000 0.000 148.818 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1814 -4.9633 -3.1838 0.0030 0.0038 0.0039 Low frequencies --- 14.8246 63.2887 86.0876 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 B1 Frequencies -- 14.8246 63.2887 86.0871 Red. masses -- 41.0116 34.9689 47.7807 Frc consts -- 0.0053 0.0825 0.2086 IR Inten -- 0.3439 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.37 0.27 0.50 0.00 0.00 0.42 0.00 0.00 2 17 0.00 0.37 0.27 -0.50 0.00 0.00 -0.42 0.00 0.00 3 17 0.00 0.37 0.27 -0.50 0.00 0.00 0.42 0.00 0.00 4 17 0.00 -0.37 0.27 0.50 0.00 0.00 -0.42 0.00 0.00 5 35 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.38 6 35 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.38 7 13 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 13 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A1 B1 B2 Frequencies -- 86.8532 107.5863 111.0653 Red. masses -- 36.1707 44.4390 32.7369 Frc consts -- 0.1608 0.3031 0.2379 IR Inten -- 0.0000 4.5734 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.45 -0.13 0.43 0.00 0.00 0.00 -0.39 -0.17 2 17 0.00 0.45 0.13 0.43 0.00 0.00 0.00 0.39 -0.17 3 17 0.00 -0.45 -0.13 0.43 0.00 0.00 0.00 -0.39 0.17 4 17 0.00 -0.45 0.13 0.43 0.00 0.00 0.00 0.39 0.17 5 35 -0.15 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 0.00 6 35 0.15 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 0.00 7 13 0.00 -0.20 0.00 -0.14 0.00 0.00 0.00 0.00 0.37 8 13 0.00 0.20 0.00 -0.14 0.00 0.00 0.00 0.00 -0.37 7 8 9 B2 A2 A1 Frequencies -- 125.6532 134.8816 138.3660 Red. masses -- 40.8811 47.1343 39.3305 Frc consts -- 0.3803 0.5052 0.4436 IR Inten -- 8.1436 0.0000 7.0412 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.35 -0.28 -0.36 0.00 0.00 0.00 -0.36 -0.17 2 17 0.00 0.35 0.28 -0.36 0.00 0.00 0.00 0.36 -0.17 3 17 0.00 0.35 0.28 0.36 0.00 0.00 0.00 0.36 -0.17 4 17 0.00 0.35 -0.28 0.36 0.00 0.00 0.00 -0.36 -0.17 5 35 0.00 -0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 6 35 0.00 -0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.27 7 13 0.00 -0.14 0.00 -0.30 0.00 0.00 0.00 0.00 -0.34 8 13 0.00 -0.14 0.00 0.30 0.00 0.00 0.00 0.00 -0.34 10 11 12 A1 A2 B2 Frequencies -- 162.6515 196.9015 240.9989 Red. masses -- 53.6509 30.8905 36.9961 Frc consts -- 0.8363 0.7056 1.2660 IR Inten -- 0.0000 0.0000 99.7720 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.15 -0.27 0.02 0.00 0.00 0.00 -0.10 -0.31 2 17 0.00 0.15 0.27 0.02 0.00 0.00 0.00 -0.10 0.31 3 17 0.00 -0.15 -0.27 -0.02 0.00 0.00 0.00 -0.10 0.31 4 17 0.00 -0.15 0.27 -0.02 0.00 0.00 0.00 -0.10 -0.31 5 35 0.48 0.00 0.00 0.00 -0.19 0.00 0.00 0.25 0.00 6 35 -0.48 0.00 0.00 0.00 0.19 0.00 0.00 0.25 0.00 7 13 0.00 0.29 0.00 0.68 0.00 0.00 0.00 -0.47 0.00 8 13 0.00 -0.29 0.00 -0.68 0.00 0.00 0.00 -0.47 0.00 13 14 15 A1 B1 B2 Frequencies -- 246.7490 341.3154 467.2193 Red. masses -- 36.5214 30.2301 30.5922 Frc consts -- 1.3101 2.0749 3.9346 IR Inten -- 0.0000 160.6510 346.5254 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.11 -0.34 0.07 0.00 0.00 0.00 0.17 0.28 2 17 0.00 -0.11 0.34 0.07 0.00 0.00 0.00 0.17 -0.28 3 17 0.00 0.11 -0.34 0.07 0.00 0.00 0.00 0.17 -0.28 4 17 0.00 0.11 0.34 0.07 0.00 0.00 0.00 0.17 0.28 5 35 -0.23 0.00 0.00 0.17 0.00 0.00 0.00 0.03 0.00 6 35 0.23 0.00 0.00 0.17 0.00 0.00 0.00 0.03 0.00 7 13 0.00 0.45 0.00 -0.68 0.00 0.00 0.00 -0.53 0.00 8 13 0.00 -0.45 0.00 -0.68 0.00 0.00 0.00 -0.53 0.00 16 17 18 A1 B2 A1 Frequencies -- 493.9018 608.1321 616.3468 Red. masses -- 30.0657 29.1543 29.0949 Frc consts -- 4.3212 6.3526 6.5120 IR Inten -- 0.0000 0.0000 331.8142 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.16 0.26 0.00 -0.12 -0.23 0.00 0.12 0.23 2 17 0.00 0.16 -0.26 0.00 0.12 -0.23 0.00 -0.12 0.23 3 17 0.00 -0.16 0.26 0.00 -0.12 0.23 0.00 -0.12 0.23 4 17 0.00 -0.16 -0.26 0.00 0.12 0.23 0.00 0.12 0.23 5 35 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 35 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 13 0.00 0.56 0.00 0.00 0.00 -0.60 0.00 0.00 -0.61 8 13 0.00 -0.56 0.00 0.00 0.00 0.60 0.00 0.00 -0.61 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 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 35 and mass 78.91834 Atom 7 has atomic number 13 and mass 26.98154 Atom 8 has atomic number 13 and mass 26.98154 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3469.850476033.062606161.55030 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02496 0.01436 0.01406 Rotational constants (GHZ): 0.52012 0.29914 0.29290 Zero-point vibrational energy 25377.7 (Joules/Mol) 6.06542 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.33 91.06 123.86 124.96 154.79 (Kelvin) 159.80 180.79 194.06 199.08 234.02 283.30 346.74 355.02 491.08 672.22 710.61 874.97 886.78 Zero-point correction= 0.009666 (Hartree/Particle) Thermal correction to Energy= 0.022526 Thermal correction to Enthalpy= 0.023470 Thermal correction to Gibbs Free Energy= -0.034191 Sum of electronic and zero-point Energies= -2352.396642 Sum of electronic and thermal Energies= -2352.383782 Sum of electronic and thermal Enthalpies= -2352.382838 Sum of electronic and thermal Free Energies= -2352.440499 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.951 121.357 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 31.845 Vibrational 12.358 30.989 46.046 Vibration 1 0.593 1.986 7.229 Vibration 2 0.597 1.972 4.352 Vibration 3 0.601 1.959 3.747 Vibration 4 0.601 1.958 3.730 Vibration 5 0.606 1.943 3.312 Vibration 6 0.607 1.940 3.250 Vibration 7 0.611 1.927 3.012 Vibration 8 0.613 1.919 2.875 Vibration 9 0.614 1.915 2.826 Vibration 10 0.623 1.888 2.519 Vibration 11 0.636 1.844 2.162 Vibration 12 0.658 1.778 1.795 Vibration 13 0.661 1.768 1.754 Vibration 14 0.721 1.593 1.206 Vibration 15 0.824 1.323 0.745 Vibration 16 0.850 1.264 0.674 Vibration 17 0.967 1.015 0.436 Vibration 18 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.532779D+16 15.726547 36.211712 Total V=0 0.148773D+21 20.172525 46.448954 Vib (Bot) 0.101110D+02 1.004793 2.313622 Vib (Bot) 1 0.139754D+02 1.145365 2.637301 Vib (Bot) 2 0.326159D+01 0.513429 1.182215 Vib (Bot) 3 0.238993D+01 0.378385 0.871264 Vib (Bot) 4 0.236855D+01 0.374482 0.862276 Vib (Bot) 5 0.190466D+01 0.279818 0.644305 Vib (Bot) 6 0.184365D+01 0.265678 0.611746 Vib (Bot) 7 0.162418D+01 0.210635 0.485006 Vib (Bot) 8 0.150956D+01 0.178849 0.411816 Vib (Bot) 9 0.147019D+01 0.167375 0.385394 Vib (Bot) 10 0.124192D+01 0.094092 0.216655 Vib (Bot) 11 0.101386D+01 0.005977 0.013762 Vib (Bot) 12 0.813246D+00 -0.089778 -0.206721 Vib (Bot) 13 0.792185D+00 -0.101174 -0.232961 Vib (Bot) 14 0.543575D+00 -0.264741 -0.609588 Vib (Bot) 15 0.361862D+00 -0.441457 -1.016493 Vib (Bot) 16 0.334562D+00 -0.475524 -1.094935 Vib (Bot) 17 0.243483D+00 -0.613532 -1.412710 Vib (Bot) 18 0.238184D+00 -0.623087 -1.434710 Vib (V=0) 0.282339D+06 5.450771 12.550864 Vib (V=0) 1 0.144844D+02 1.160900 2.673071 Vib (V=0) 2 0.379969D+01 0.579748 1.334920 Vib (V=0) 3 0.294167D+01 0.468594 1.078978 Vib (V=0) 4 0.292075D+01 0.465494 1.071839 Vib (V=0) 5 0.246920D+01 0.392556 0.903894 Vib (V=0) 6 0.241024D+01 0.382061 0.879728 Vib (V=0) 7 0.219940D+01 0.342305 0.788186 Vib (V=0) 8 0.209021D+01 0.320190 0.737264 Vib (V=0) 9 0.205289D+01 0.312366 0.719249 Vib (V=0) 10 0.183879D+01 0.264532 0.609107 Vib (V=0) 11 0.163044D+01 0.212306 0.488853 Vib (V=0) 12 0.145466D+01 0.162761 0.374770 Vib (V=0) 13 0.143678D+01 0.157390 0.362404 Vib (V=0) 14 0.123856D+01 0.092918 0.213951 Vib (V=0) 15 0.111721D+01 0.048133 0.110831 Vib (V=0) 16 0.110161D+01 0.042027 0.096770 Vib (V=0) 17 0.105613D+01 0.023719 0.054614 Vib (V=0) 18 0.105383D+01 0.022772 0.052435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.203276D+07 6.308086 14.524904 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000006026 -0.000000338 2 17 0.000000000 -0.000001810 0.000001902 3 17 0.000000000 -0.000006026 -0.000000338 4 17 0.000000000 0.000001810 0.000001902 5 35 -0.000002334 0.000000000 -0.000007055 6 35 0.000002334 0.000000000 -0.000007055 7 13 0.000000000 0.000000117 0.000005490 8 13 0.000000000 -0.000000117 0.000005490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007055 RMS 0.000003275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00036 0.00530 0.01025 0.01524 0.01529 Eigenvalues --- 0.02031 0.02450 0.02861 0.03289 0.04715 Eigenvalues --- 0.06384 0.09879 0.11509 0.15673 0.25830 Eigenvalues --- 0.28452 0.41375 0.42352 Angle between quadratic step and forces= 70.35 degrees. ClnCor: largest displacement from symmetrization is 2.06D-11 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.42D-20 for atom 6. TrRot= 0.000000 0.000000 -0.000047 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 5.19999 0.00001 0.00000 0.00100 0.00100 5.20099 Z1 3.45638 0.00000 0.00000 -0.00030 -0.00035 3.45603 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 5.20156 0.00000 0.00000 -0.00057 -0.00057 5.20099 Z2 -3.45566 0.00000 0.00000 -0.00016 -0.00021 -3.45587 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -5.19999 -0.00001 0.00000 -0.00100 -0.00100 -5.20099 Z3 3.45638 0.00000 0.00000 -0.00030 -0.00035 3.45603 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -5.20156 0.00000 0.00000 0.00057 0.00057 -5.20099 Z4 -3.45566 0.00000 0.00000 -0.00016 -0.00021 -3.45587 X5 3.37623 0.00000 0.00000 -0.00007 -0.00007 3.37616 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -0.00032 -0.00001 0.00000 0.00045 0.00040 0.00008 X6 -3.37623 0.00000 0.00000 0.00007 0.00007 -3.37616 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 -0.00032 -0.00001 0.00000 0.00045 0.00040 0.00008 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -3.27565 0.00000 0.00000 -0.00009 -0.00009 -3.27574 Z7 -0.00008 0.00001 0.00000 0.00020 0.00016 0.00008 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 3.27565 0.00000 0.00000 0.00009 0.00009 3.27574 Z8 -0.00008 0.00001 0.00000 0.00020 0.00016 0.00008 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001003 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-4.980204D-09 Optimization completed. -- Stationary point found. 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Whitney Brown Job cpu time: 0 days 0 hours 2 minutes 1.7 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 21 19:56:19 2012.