Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103567/Gau-10002.inp" -scrdir="/home/scan-user-1/run/103567/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10003. 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 12-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8440058.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity integral=grid=ultrafine 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=-5,75=-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; -------------------- Al2Cl4Br2 frequency2 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0.6094 1.50381 0. Al -0.6094 -1.50381 0. Cl 0. 0. 1.62743 Cl 0. 0. -1.62743 Cl -2.68952 -1.74742 0. Br 0.79681 -3.29203 0. Br -0.79681 3.29203 0. Cl 2.68952 1.74742 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.609404 1.503811 0.000000 2 13 0 -0.609404 -1.503811 0.000000 3 17 0 0.000000 0.000000 1.627433 4 17 0 0.000000 0.000000 -1.627433 5 17 0 -2.689517 -1.747421 0.000000 6 35 0 0.796805 -3.292031 0.000000 7 35 0 -0.796805 3.292031 0.000000 8 17 0 2.689517 1.747421 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245194 0.000000 3 Cl 2.298121 2.298121 0.000000 4 Cl 2.298121 2.298121 3.254866 0.000000 5 Cl 4.631780 2.094329 3.596598 3.596598 0.000000 6 Br 4.799502 2.274897 3.757779 3.757779 3.813169 7 Br 2.274897 4.799502 3.757779 3.757779 5.383162 8 Cl 2.094329 4.631780 3.596598 3.596598 6.414664 6 7 8 6 Br 0.000000 7 Br 6.774177 0.000000 8 Cl 5.383162 3.813169 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622597 0.000000 2 13 0 0.000000 -1.622597 0.000000 3 17 0 0.000000 0.000000 1.627433 4 17 0 0.000000 0.000000 -1.627433 5 17 0 -1.836339 -2.629608 0.000000 6 35 0 1.974873 -2.751771 0.000000 7 35 0 -1.974873 2.751771 0.000000 8 17 0 1.836339 2.629608 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6235616 0.2263962 0.1891188 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 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 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8899083329 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41630078 A.U. after 11 cycles NFock= 11 Conv=0.79D-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= 4231. 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=37662844. 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 4.41D+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 8.71D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 2.53D-01 1.39D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.73D-02 2.61D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 9.97D-05 1.91D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.81D-07 1.12D-04. 9 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 5.73D-10 5.43D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.65D-12 2.01D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 3.83D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 104 with 15 vectors. Isotropic polarizability for W= 0.000000 104.88 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 (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59189-101.59186-101.53721-101.53721 -56.16355 Alpha occ. eigenvalues -- -56.16354 -9.52761 -9.52756 -9.47097 -9.47095 Alpha occ. eigenvalues -- -7.28559 -7.28557 -7.28471 -7.28470 -7.28127 Alpha occ. eigenvalues -- -7.28124 -7.23059 -7.23059 -7.22592 -7.22592 Alpha occ. eigenvalues -- -7.22571 -7.22570 -4.25138 -4.25136 -2.80537 Alpha occ. eigenvalues -- -2.80536 -2.80458 -2.80454 -2.80286 -2.80285 Alpha occ. eigenvalues -- -0.91071 -0.88782 -0.83722 -0.83548 -0.78030 Alpha occ. eigenvalues -- -0.77930 -0.51125 -0.50851 -0.46396 -0.43353 Alpha occ. eigenvalues -- -0.42994 -0.41242 -0.40891 -0.40145 -0.38858 Alpha occ. eigenvalues -- -0.37179 -0.35659 -0.35268 -0.34929 -0.34821 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06394 -0.04779 -0.03210 0.01403 0.01965 Alpha virt. eigenvalues -- 0.02801 0.03029 0.05049 0.08428 0.11544 Alpha virt. eigenvalues -- 0.13242 0.14620 0.15174 0.16952 0.18322 Alpha virt. eigenvalues -- 0.19616 0.27898 0.32948 0.33013 0.33251 Alpha virt. eigenvalues -- 0.33672 0.35197 0.37263 0.37426 0.37827 Alpha virt. eigenvalues -- 0.41236 0.43383 0.44140 0.47429 0.47871 Alpha virt. eigenvalues -- 0.49370 0.52520 0.53268 0.53310 0.53578 Alpha virt. eigenvalues -- 0.54337 0.55198 0.55375 0.58850 0.61784 Alpha virt. eigenvalues -- 0.61938 0.63462 0.63947 0.64561 0.64670 Alpha virt. eigenvalues -- 0.67031 0.68874 0.74309 0.79830 0.80539 Alpha virt. eigenvalues -- 0.81846 0.84454 0.84686 0.84806 0.85501 Alpha virt. eigenvalues -- 0.85656 0.86734 0.89807 0.95082 0.95454 Alpha virt. eigenvalues -- 0.96881 0.97978 1.05150 1.06558 1.09195 Alpha virt. eigenvalues -- 1.14459 1.25495 1.25817 19.29761 19.40975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291052 -0.044105 0.199151 0.199151 -0.004637 -0.001681 2 Al -0.044105 11.291052 0.199151 0.199151 0.419686 0.448252 3 Cl 0.199151 0.199151 16.883677 -0.050005 -0.018502 -0.018001 4 Cl 0.199151 0.199151 -0.050005 16.883677 -0.018502 -0.018001 5 Cl -0.004637 0.419686 -0.018502 -0.018502 16.823534 -0.017302 6 Br -0.001681 0.448252 -0.018001 -0.018001 -0.017302 6.756625 7 Br 0.448252 -0.001681 -0.018001 -0.018001 0.000001 -0.000003 8 Cl 0.419686 -0.004637 -0.018502 -0.018502 -0.000003 0.000001 7 8 1 Al 0.448252 0.419686 2 Al -0.001681 -0.004637 3 Cl -0.018001 -0.018502 4 Cl -0.018001 -0.018502 5 Cl 0.000001 -0.000003 6 Br -0.000003 0.000001 7 Br 6.756625 -0.017302 8 Cl -0.017302 16.823534 Mulliken charges: 1 1 Al 0.493132 2 Al 0.493132 3 Cl -0.158966 4 Cl -0.158966 5 Cl -0.184276 6 Br -0.149890 7 Br -0.149890 8 Cl -0.184276 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493132 2 Al 0.493132 3 Cl -0.158966 4 Cl -0.158966 5 Cl -0.184276 6 Br -0.149890 7 Br -0.149890 8 Cl -0.184276 APT charges: 1 1 Al 1.822674 2 Al 1.822674 3 Cl -0.722275 4 Cl -0.722275 5 Cl -0.580872 6 Br -0.519527 7 Br -0.519527 8 Cl -0.580872 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822674 2 Al 1.822674 3 Cl -0.722275 4 Cl -0.722275 5 Cl -0.580872 6 Br -0.519527 7 Br -0.519527 8 Cl -0.580872 Electronic spatial extent (au): = 2637.2597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6826 YY= -116.8783 ZZ= -102.9047 XY= 0.5780 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1940 YY= -5.3898 ZZ= 8.5838 XY= 0.5780 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1363.1254 YYYY= -3095.4984 ZZZZ= -521.4265 XXXY= 130.6322 XXXZ= 0.0000 YYYX= 137.4910 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.6943 XXZZ= -322.4280 YYZZ= -572.4242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.6851 N-N= 8.238899083329D+02 E-N=-7.231204034855D+03 KE= 2.329922442160D+03 Symmetry AG KE= 1.006871380038D+03 Symmetry BG KE= 1.577371981683D+02 Symmetry AU KE= 4.362804110607D+02 Symmetry BU KE= 7.290334528927D+02 Exact polarizability: 118.874 -9.482 117.578 0.000 0.000 78.181 Approx polarizability: 171.777 -13.492 143.208 0.000 0.000 111.071 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 --- -0.6157 -0.0053 -0.0043 -0.0043 1.9696 4.0000 Low frequencies --- 18.6070 49.3252 72.9226 Diagonal vibrational polarizability: 70.1190096 98.6116693 41.1353853 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 BU AU AG Frequencies -- 18.6070 49.3252 72.9226 Red. masses -- 43.7775 46.9762 52.2253 Frc consts -- 0.0089 0.0673 0.1636 IR Inten -- 0.4666 0.0751 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 -0.11 0.00 0.00 0.00 0.16 -0.21 0.12 0.00 2 13 -0.08 -0.11 0.00 0.00 0.00 0.16 0.21 -0.12 0.00 3 17 -0.37 -0.11 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 4 17 -0.37 -0.11 0.00 0.00 0.00 0.17 0.00 0.00 0.07 5 17 0.11 -0.46 0.00 0.00 0.00 0.55 0.33 -0.35 0.00 6 35 0.14 0.29 0.00 0.00 0.00 -0.38 0.04 -0.45 0.00 7 35 0.14 0.29 0.00 0.00 0.00 -0.38 -0.04 0.45 0.00 8 17 0.11 -0.46 0.00 0.00 0.00 0.55 -0.33 0.35 0.00 4 5 6 AG BG AU Frequencies -- 104.9983 109.2248 117.6055 Red. masses -- 39.5192 36.5418 34.6900 Frc consts -- 0.2567 0.2569 0.2827 IR Inten -- 0.0000 0.0000 8.6274 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 -0.06 0.00 0.00 0.00 0.11 0.00 0.00 0.33 2 13 0.29 0.06 0.00 0.00 0.00 -0.11 0.00 0.00 0.33 3 17 0.00 0.00 0.04 0.64 -0.10 0.00 0.00 0.00 0.45 4 17 0.00 0.00 -0.04 -0.64 0.10 0.00 0.00 0.00 0.45 5 17 0.00 0.59 0.00 0.00 0.00 -0.22 0.00 0.00 -0.42 6 35 0.22 -0.14 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 7 35 -0.22 0.14 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 8 17 0.00 -0.59 0.00 0.00 0.00 0.22 0.00 0.00 -0.42 7 8 9 BU BG BU Frequencies -- 119.7597 157.4184 159.3914 Red. masses -- 37.6722 31.3145 39.4017 Frc consts -- 0.3183 0.4572 0.5898 IR Inten -- 12.7159 0.0000 6.3540 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 -0.30 0.00 0.00 0.00 0.52 -0.18 -0.04 0.00 2 13 -0.08 -0.30 0.00 0.00 0.00 -0.52 -0.18 -0.04 0.00 3 17 0.06 -0.32 0.00 -0.07 -0.38 0.00 0.56 -0.07 0.00 4 17 0.06 -0.32 0.00 0.07 0.38 0.00 0.56 -0.07 0.00 5 17 -0.42 0.28 0.00 0.00 0.00 0.27 -0.06 -0.29 0.00 6 35 0.18 0.12 0.00 0.00 0.00 0.09 -0.16 0.17 0.00 7 35 0.18 0.12 0.00 0.00 0.00 -0.09 -0.16 0.17 0.00 8 17 -0.42 0.28 0.00 0.00 0.00 -0.27 -0.06 -0.29 0.00 10 11 12 AG BG BU Frequencies -- 191.6919 263.6418 279.8044 Red. masses -- 36.5531 30.9930 37.8777 Frc consts -- 0.7914 1.2692 1.7472 IR Inten -- 0.0000 0.0000 28.9848 Atom AN X Y Z X Y Z X Y Z 1 13 -0.16 -0.40 0.00 0.00 0.00 0.50 -0.18 -0.11 0.00 2 13 0.16 0.40 0.00 0.00 0.00 -0.50 -0.18 -0.11 0.00 3 17 0.00 0.00 0.27 0.00 0.50 0.00 0.06 0.51 0.00 4 17 0.00 0.00 -0.27 0.00 -0.50 0.00 0.06 0.51 0.00 5 17 0.43 0.10 0.00 0.00 0.00 -0.04 -0.32 -0.21 0.00 6 35 -0.22 0.05 0.00 0.00 0.00 -0.01 0.18 -0.10 0.00 7 35 0.22 -0.05 0.00 0.00 0.00 0.01 0.18 -0.10 0.00 8 17 -0.43 -0.10 0.00 0.00 0.00 0.04 -0.32 -0.21 0.00 13 14 15 AG AU BU Frequencies -- 307.7571 413.0953 421.0513 Red. masses -- 36.4746 29.3556 30.1868 Frc consts -- 2.0354 2.9515 3.1531 IR Inten -- 0.0000 149.1308 438.3587 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 -0.05 0.00 0.00 0.00 0.59 -0.22 0.60 0.00 2 13 -0.14 0.05 0.00 0.00 0.00 0.59 -0.22 0.60 0.00 3 17 0.00 0.00 0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 4 17 0.00 0.00 -0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 5 17 -0.20 -0.14 0.00 0.00 0.00 -0.04 -0.13 -0.09 0.00 6 35 0.12 -0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 7 35 -0.12 0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 8 17 0.20 0.14 0.00 0.00 0.00 -0.04 -0.13 -0.09 0.00 16 17 18 AG AG BU Frequencies -- 459.1877 574.2179 579.0605 Red. masses -- 29.6289 29.3896 29.3570 Frc consts -- 3.6808 5.7095 5.7997 IR Inten -- 0.0000 0.0000 316.1319 Atom AN X Y Z X Y Z X Y Z 1 13 -0.27 0.60 0.00 0.57 0.21 0.00 0.60 0.14 0.00 2 13 0.27 -0.60 0.00 -0.57 -0.21 0.00 0.60 0.14 0.00 3 17 0.00 0.00 0.19 0.00 0.00 0.03 -0.02 -0.01 0.00 4 17 0.00 0.00 -0.19 0.00 0.00 -0.03 -0.02 -0.01 0.00 5 17 0.07 0.06 0.00 0.32 0.17 0.00 -0.31 -0.16 0.00 6 35 -0.12 0.07 0.00 0.05 -0.02 0.00 -0.06 0.03 0.00 7 35 0.12 -0.07 0.00 -0.05 0.02 0.00 -0.06 0.03 0.00 8 17 -0.07 -0.06 0.00 -0.32 -0.17 0.00 -0.31 -0.16 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2894.246967971.605099542.89620 X -0.39885 0.91702 0.00000 Y 0.91702 0.39885 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) 0.02993 0.01087 0.00908 Rotational constants (GHZ): 0.62356 0.22640 0.18912 Zero-point vibrational energy 26310.4 (Joules/Mol) 6.28834 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.77 70.97 104.92 151.07 157.15 (Kelvin) 169.21 172.31 226.49 229.33 275.80 379.32 402.58 442.79 594.35 605.80 660.67 826.17 833.14 Zero-point correction= 0.010021 (Hartree/Particle) Thermal correction to Energy= 0.022566 Thermal correction to Enthalpy= 0.023510 Thermal correction to Gibbs Free Energy= -0.033446 Sum of electronic and zero-point Energies= -2352.406280 Sum of electronic and thermal Energies= -2352.393735 Sum of electronic and thermal Enthalpies= -2352.392791 Sum of electronic and thermal Free Energies= -2352.449747 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.160 36.764 119.875 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.376 Vibrational 12.383 30.803 44.032 Vibration 1 0.593 1.986 6.778 Vibration 2 0.595 1.978 4.844 Vibration 3 0.599 1.967 4.073 Vibration 4 0.605 1.945 3.359 Vibration 5 0.606 1.942 3.283 Vibration 6 0.608 1.935 3.139 Vibration 7 0.609 1.933 3.104 Vibration 8 0.621 1.894 2.581 Vibration 9 0.621 1.892 2.557 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.740 1.638 Vibration 12 0.680 1.711 1.535 Vibration 13 0.698 1.659 1.374 Vibration 14 0.777 1.442 0.916 Vibration 15 0.784 1.424 0.888 Vibration 16 0.817 1.341 0.768 Vibration 17 0.931 1.087 0.496 Vibration 18 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.242168D+16 15.384117 35.423239 Total V=0 0.985145D+20 19.993500 46.036735 Vib (Bot) 0.351765D+01 0.546252 1.257792 Vib (Bot) 1 0.111332D+02 1.046619 2.409928 Vib (Bot) 2 0.419130D+01 0.622348 1.433010 Vib (Bot) 3 0.282710D+01 0.451341 1.039252 Vib (Bot) 4 0.195265D+01 0.290624 0.669186 Vib (Bot) 5 0.187545D+01 0.273105 0.628848 Vib (Bot) 6 0.173861D+01 0.240201 0.553084 Vib (Bot) 7 0.170649D+01 0.232104 0.534440 Vib (Bot) 8 0.128527D+01 0.108994 0.250968 Vib (Bot) 9 0.126860D+01 0.103323 0.237911 Vib (Bot) 10 0.104343D+01 0.018463 0.042512 Vib (Bot) 11 0.735399D+00 -0.133477 -0.307342 Vib (Bot) 12 0.687200D+00 -0.162917 -0.375129 Vib (Bot) 13 0.615220D+00 -0.210969 -0.485775 Vib (Bot) 14 0.427290D+00 -0.369277 -0.850292 Vib (Bot) 15 0.416691D+00 -0.380186 -0.875411 Vib (Bot) 16 0.370660D+00 -0.431025 -0.992471 Vib (Bot) 17 0.266909D+00 -0.573638 -1.320849 Vib (Bot) 18 0.263402D+00 -0.579381 -1.334075 Vib (V=0) 0.143098D+06 5.155635 11.871288 Vib (V=0) 1 0.116444D+02 1.066117 2.454824 Vib (V=0) 2 0.472101D+01 0.674035 1.552024 Vib (V=0) 3 0.337097D+01 0.527755 1.215202 Vib (V=0) 4 0.251565D+01 0.400650 0.922530 Vib (V=0) 5 0.244095D+01 0.387560 0.892389 Vib (V=0) 6 0.230908D+01 0.363438 0.836847 Vib (V=0) 7 0.227823D+01 0.357598 0.823400 Vib (V=0) 8 0.187910D+01 0.273950 0.630793 Vib (V=0) 9 0.186358D+01 0.270347 0.622497 Vib (V=0) 10 0.165704D+01 0.219333 0.505033 Vib (V=0) 11 0.138928D+01 0.142788 0.328783 Vib (V=0) 12 0.134985D+01 0.130285 0.299993 Vib (V=0) 13 0.129278D+01 0.111524 0.256793 Vib (V=0) 14 0.115771D+01 0.063598 0.146440 Vib (V=0) 15 0.115087D+01 0.061026 0.140518 Vib (V=0) 16 0.112241D+01 0.050150 0.115474 Vib (V=0) 17 0.106678D+01 0.028075 0.064645 Vib (V=0) 18 0.106514D+01 0.027406 0.063104 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265581D+07 6.424197 14.792261 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000139272 0.000099724 0.000000000 2 13 -0.000139272 -0.000099724 0.000000000 3 17 0.000000000 0.000000000 0.000029746 4 17 0.000000000 0.000000000 -0.000029746 5 17 0.000162929 0.000015492 0.000000000 6 35 -0.000039126 0.000051141 0.000000000 7 35 0.000039126 -0.000051141 0.000000000 8 17 -0.000162929 -0.000015492 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162929 RMS 0.000071390 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 --- 0.00062 0.00482 0.01080 0.01690 0.01724 Eigenvalues --- 0.01935 0.02248 0.02995 0.03858 0.05391 Eigenvalues --- 0.08340 0.11732 0.13752 0.19251 0.23275 Eigenvalues --- 0.26906 0.38053 0.38868 Angle between quadratic step and forces= 29.88 degrees. ClnCor: largest displacement from symmetrization is 3.04D-10 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.16D-16 for atom 7. TrRot= 0.000000 0.000000 0.000000 0.000006 0.000000 0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.15161 0.00014 0.00000 0.00044 0.00041 1.15201 Y1 2.84179 0.00010 0.00000 0.00024 0.00025 2.84204 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -1.15161 -0.00014 0.00000 -0.00044 -0.00041 -1.15201 Y2 -2.84179 -0.00010 0.00000 -0.00024 -0.00025 -2.84204 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 3.07540 0.00003 0.00000 0.00010 0.00010 3.07550 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -3.07540 -0.00003 0.00000 -0.00010 -0.00010 -3.07550 X5 -5.08245 0.00016 0.00000 0.00052 0.00056 -5.08189 Y5 -3.30215 0.00002 0.00000 -0.00019 -0.00025 -3.30240 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 1.50574 -0.00004 0.00000 -0.00051 -0.00043 1.50531 Y6 -6.22104 0.00005 0.00000 0.00026 0.00028 -6.22076 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -1.50574 0.00004 0.00000 0.00051 0.00043 -1.50531 Y7 6.22104 -0.00005 0.00000 -0.00026 -0.00028 6.22076 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 5.08245 -0.00016 0.00000 -0.00052 -0.00056 5.08189 Y8 3.30215 -0.00002 0.00000 0.00019 0.00025 3.30240 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.000559 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-2.031714D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Dec 12 16:21:28 2014.