Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10047614/Gau-25825.inp" -scrdir="/home/scan-user-1/run/10047614/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25826. 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-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1697149.cx1/rwf ------------------------------------------------------ # freq b3lyp/gen geom=connectivity gfinput pseudo=read ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62228 0. Al 0. -1.62228 0. Br 1.97431 2.7516 0. Br -1.97431 -2.7516 0. Cl 1.83541 -2.62963 0. Cl -1.83541 2.62963 0. Cl 0. 0. 1.62735 Cl 0. 0. -1.62735 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 0.000000 1.622280 0.000000 2 13 0 0.000000 -1.622280 0.000000 3 35 0 1.974307 2.751603 0.000000 4 35 0 -1.974307 -2.751603 0.000000 5 17 0 1.835413 -2.629634 0.000000 6 17 0 -1.835413 2.629634 0.000000 7 17 0 0.000000 0.000000 1.627351 8 17 0 0.000000 0.000000 -1.627351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244560 0.000000 3 Br 2.274480 4.798827 0.000000 4 Br 4.798827 2.274480 6.773244 0.000000 5 Cl 4.631146 2.093682 5.383029 3.811672 0.000000 6 Cl 2.093682 4.631146 3.811672 5.383029 6.413647 7 Cl 2.297839 2.297839 3.757323 3.757323 3.596107 8 Cl 2.297839 2.297839 3.757323 3.757323 3.596107 6 7 8 6 Cl 0.000000 7 Cl 3.596107 0.000000 8 Cl 3.596107 3.254702 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 1.622280 0.000000 2 13 0 0.000000 -1.622280 0.000000 3 35 0 1.974307 2.751603 0.000000 4 35 0 -1.974307 -2.751603 0.000000 5 17 0 1.835413 -2.629634 0.000000 6 17 0 -1.835413 2.629634 0.000000 7 17 0 0.000000 0.000000 1.627351 8 17 0 0.000000 0.000000 -1.627351 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6239079 0.2264337 0.1891742 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 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 824.0238530832 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= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-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=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 (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) = -2352.41628800 A.U. after 12 cycles NFock= 12 Conv=0.45D-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=37662158. 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 4.40D+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 8.70D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.14D-01 1.55D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.85D-02 2.72D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 1.29D-04 1.97D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 3.50D-07 1.07D-04. 11 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 7.72D-10 4.60D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.51D-12 2.38D-07. 1 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 2.44D-15 9.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 104.85 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 -- -101.59187-101.59185-101.53721-101.53721 -56.16344 Alpha occ. eigenvalues -- -56.16342 -9.52760 -9.52755 -9.47098 -9.47096 Alpha occ. eigenvalues -- -7.28557 -7.28556 -7.28470 -7.28469 -7.28127 Alpha occ. eigenvalues -- -7.28124 -7.23060 -7.23060 -7.22594 -7.22593 Alpha occ. eigenvalues -- -7.22572 -7.22571 -4.25129 -4.25127 -2.80527 Alpha occ. eigenvalues -- -2.80527 -2.80449 -2.80445 -2.80278 -2.80277 Alpha occ. eigenvalues -- -0.91074 -0.88783 -0.83729 -0.83555 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51126 -0.50854 -0.46399 -0.43356 Alpha occ. eigenvalues -- -0.42999 -0.41244 -0.40894 -0.40147 -0.38859 Alpha occ. eigenvalues -- -0.37179 -0.35664 -0.35272 -0.34932 -0.34825 Alpha occ. eigenvalues -- -0.32583 -0.32052 -0.32035 -0.31844 Alpha virt. eigenvalues -- -0.06377 -0.04762 -0.03202 0.01415 0.01976 Alpha virt. eigenvalues -- 0.02812 0.03036 0.05054 0.08434 0.11542 Alpha virt. eigenvalues -- 0.13247 0.14619 0.15182 0.16959 0.18325 Alpha virt. eigenvalues -- 0.19617 0.27897 0.32942 0.33019 0.33244 Alpha virt. eigenvalues -- 0.33672 0.35190 0.37258 0.37417 0.37829 Alpha virt. eigenvalues -- 0.41230 0.43377 0.44132 0.47424 0.47874 Alpha virt. eigenvalues -- 0.49366 0.52524 0.53274 0.53314 0.53583 Alpha virt. eigenvalues -- 0.54344 0.55194 0.55386 0.58853 0.61798 Alpha virt. eigenvalues -- 0.61945 0.63477 0.63960 0.64579 0.64686 Alpha virt. eigenvalues -- 0.67044 0.68877 0.74317 0.79830 0.80540 Alpha virt. eigenvalues -- 0.81849 0.84457 0.84684 0.84806 0.85499 Alpha virt. eigenvalues -- 0.85653 0.86739 0.89818 0.95101 0.95472 Alpha virt. eigenvalues -- 0.96898 0.97997 1.05164 1.06580 1.09210 Alpha virt. eigenvalues -- 1.14478 1.25531 1.25855 19.29818 19.41034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291374 -0.044211 0.448439 -0.001691 -0.004652 0.419956 2 Al -0.044211 11.291374 -0.001691 0.448439 0.419956 -0.004652 3 Br 0.448439 -0.001691 6.756392 -0.000003 0.000002 -0.017355 4 Br -0.001691 0.448439 -0.000003 6.756392 -0.017355 0.000002 5 Cl -0.004652 0.419956 0.000002 -0.017355 16.822958 -0.000003 6 Cl 0.419956 -0.004652 -0.017355 0.000002 -0.000003 16.822958 7 Cl 0.199221 0.199221 -0.018012 -0.018012 -0.018513 -0.018513 8 Cl 0.199221 0.199221 -0.018012 -0.018012 -0.018513 -0.018513 7 8 1 Al 0.199221 0.199221 2 Al 0.199221 0.199221 3 Br -0.018012 -0.018012 4 Br -0.018012 -0.018012 5 Cl -0.018513 -0.018513 6 Cl -0.018513 -0.018513 7 Cl 16.883334 -0.050024 8 Cl -0.050024 16.883334 Mulliken charges: 1 1 Al 0.492342 2 Al 0.492342 3 Br -0.149759 4 Br -0.149759 5 Cl -0.183882 6 Cl -0.183882 7 Cl -0.158702 8 Cl -0.158702 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492342 2 Al 0.492342 3 Br -0.149759 4 Br -0.149759 5 Cl -0.183882 6 Cl -0.183882 7 Cl -0.158702 8 Cl -0.158702 APT charges: 1 1 Al 1.822648 2 Al 1.822648 3 Br -0.519537 4 Br -0.519537 5 Cl -0.580835 6 Cl -0.580835 7 Cl -0.722277 8 Cl -0.722277 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822648 2 Al 1.822648 3 Br -0.519537 4 Br -0.519537 5 Cl -0.580835 6 Cl -0.580835 7 Cl -0.722277 8 Cl -0.722277 Electronic spatial extent (au): = 2636.5622 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= -114.6691 YY= -116.8775 ZZ= -102.8983 XY= -0.5875 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1875 YY= -5.3958 ZZ= 8.5833 XY= -0.5875 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= -1362.1946 YYYY= -3095.0288 ZZZZ= -521.3508 XXXY= -130.7014 XXXZ= 0.0000 YYYX= -137.5797 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.4042 XXZZ= -322.2500 YYZZ= -572.3522 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.6938 N-N= 8.240238530832D+02 E-N=-7.231475929824D+03 KE= 2.329926003102D+03 Symmetry AG KE= 1.006872670144D+03 Symmetry BG KE= 1.577376891808D+02 Symmetry AU KE= 4.362804804654D+02 Symmetry BU KE= 7.290351633114D+02 Exact polarizability: 118.798 9.480 117.579 0.000 0.000 78.171 Approx polarizability: 171.638 13.485 143.180 0.000 0.000 111.064 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 --- -4.9115 -2.9474 -1.6704 -0.0019 -0.0012 -0.0008 Low frequencies --- 17.5237 48.9442 72.9542 Diagonal vibrational polarizability: 75.9968449 98.5010539 41.2898456 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 -- 17.5237 48.9442 72.9542 Red. masses -- 43.7686 46.9493 52.1473 Frc consts -- 0.0079 0.0663 0.1635 IR Inten -- 0.4816 0.0704 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 35 -0.14 0.29 0.00 0.00 0.00 0.38 0.04 0.45 0.00 4 35 -0.14 0.29 0.00 0.00 0.00 0.38 -0.04 -0.45 0.00 5 17 -0.11 -0.46 0.00 0.00 0.00 -0.55 -0.33 -0.35 0.00 6 17 -0.11 -0.46 0.00 0.00 0.00 -0.55 0.33 0.35 0.00 7 17 0.37 -0.11 0.00 0.00 0.00 -0.17 0.00 0.00 -0.07 8 17 0.37 -0.11 0.00 0.00 0.00 -0.17 0.00 0.00 0.07 4 5 6 AG BG AU Frequencies -- 104.9306 109.6004 117.1480 Red. masses -- 39.5821 36.5427 34.7007 Frc consts -- 0.2568 0.2586 0.2806 IR Inten -- 0.0000 0.0000 8.6868 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 35 0.22 0.14 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 4 35 -0.22 -0.14 0.00 0.00 0.00 0.14 0.00 0.00 0.13 5 17 0.00 0.59 0.00 0.00 0.00 -0.22 0.00 0.00 0.41 6 17 0.00 -0.59 0.00 0.00 0.00 0.22 0.00 0.00 0.41 7 17 0.00 0.00 0.04 -0.64 -0.10 0.00 0.00 0.00 -0.45 8 17 0.00 0.00 -0.04 0.64 0.10 0.00 0.00 0.00 -0.45 7 8 9 BU BG BU Frequencies -- 119.6635 157.3193 159.6627 Red. masses -- 37.6929 31.3001 39.3901 Frc consts -- 0.3180 0.4564 0.5916 IR Inten -- 12.7711 0.0000 6.3153 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 35 -0.18 0.12 0.00 0.00 0.00 0.09 0.16 0.17 0.00 4 35 -0.18 0.12 0.00 0.00 0.00 -0.09 0.16 0.17 0.00 5 17 0.42 0.28 0.00 0.00 0.00 -0.27 0.06 -0.29 0.00 6 17 0.42 0.28 0.00 0.00 0.00 0.27 0.06 -0.29 0.00 7 17 -0.06 -0.32 0.00 -0.07 0.38 0.00 -0.56 -0.07 0.00 8 17 -0.06 -0.32 0.00 0.07 -0.38 0.00 -0.56 -0.07 0.00 10 11 12 AG BG BU Frequencies -- 191.6947 264.2336 280.2558 Red. masses -- 36.5329 31.0068 37.8813 Frc consts -- 0.7910 1.2755 1.7530 IR Inten -- 0.0000 0.0000 28.7005 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 35 -0.22 -0.05 0.00 0.00 0.00 0.01 -0.18 -0.10 0.00 4 35 0.22 0.05 0.00 0.00 0.00 -0.01 -0.18 -0.10 0.00 5 17 -0.43 0.10 0.00 0.00 0.00 -0.04 0.32 -0.21 0.00 6 17 0.43 -0.10 0.00 0.00 0.00 0.04 0.32 -0.21 0.00 7 17 0.00 0.00 0.27 0.00 0.50 0.00 -0.06 0.51 0.00 8 17 0.00 0.00 -0.27 0.00 -0.50 0.00 -0.06 0.51 0.00 13 14 15 AG AU BU Frequencies -- 308.0888 413.4709 421.5585 Red. masses -- 36.4792 29.3585 30.1831 Frc consts -- 2.0401 2.9571 3.1603 IR Inten -- 0.0000 149.0604 438.6386 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 35 0.12 0.08 0.00 0.00 0.00 -0.02 -0.12 -0.07 0.00 4 35 -0.12 -0.08 0.00 0.00 0.00 -0.02 -0.12 -0.07 0.00 5 17 0.20 -0.14 0.00 0.00 0.00 -0.04 0.13 -0.09 0.00 6 17 -0.20 0.14 0.00 0.00 0.00 -0.04 0.13 -0.09 0.00 7 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.02 -0.21 0.00 8 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.02 -0.21 0.00 16 17 18 AG AG BU Frequencies -- 459.6356 574.3211 579.1220 Red. masses -- 29.6296 29.3887 29.3563 Frc consts -- 3.6881 5.7114 5.8008 IR Inten -- 0.0000 0.0000 316.1485 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 35 -0.12 -0.07 0.00 -0.05 -0.02 0.00 -0.06 -0.03 0.00 4 35 0.12 0.07 0.00 0.05 0.02 0.00 -0.06 -0.03 0.00 5 17 -0.07 0.06 0.00 0.32 -0.17 0.00 -0.31 0.16 0.00 6 17 0.07 -0.06 0.00 -0.32 0.17 0.00 -0.31 0.16 0.00 7 17 0.00 0.00 0.19 0.00 0.00 -0.03 -0.02 0.01 0.00 8 17 0.00 0.00 -0.19 0.00 0.00 0.03 -0.02 0.01 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 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 -- 2892.640407970.284109540.10197 X 0.39870 0.91708 0.00000 Y 0.91708 -0.39870 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) 0.02994 0.01087 0.00908 Rotational constants (GHZ): 0.62391 0.22643 0.18917 Zero-point vibrational energy 26318.6 (Joules/Mol) 6.29030 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.21 70.42 104.96 150.97 157.69 (Kelvin) 168.55 172.17 226.35 229.72 275.81 380.17 403.23 443.27 594.89 606.53 661.31 826.32 833.23 Zero-point correction= 0.010024 (Hartree/Particle) Thermal correction to Energy= 0.022569 Thermal correction to Enthalpy= 0.023513 Thermal correction to Gibbs Free Energy= -0.033500 Sum of electronic and zero-point Energies= -2352.406264 Sum of electronic and thermal Energies= -2352.393719 Sum of electronic and thermal Enthalpies= -2352.392775 Sum of electronic and thermal Free Energies= -2352.449788 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.162 36.759 119.996 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.375 Vibrational 12.385 30.797 44.154 Vibration 1 0.593 1.986 6.897 Vibration 2 0.595 1.978 4.860 Vibration 3 0.599 1.967 4.072 Vibration 4 0.605 1.945 3.361 Vibration 5 0.606 1.942 3.276 Vibration 6 0.608 1.935 3.147 Vibration 7 0.609 1.933 3.106 Vibration 8 0.621 1.894 2.582 Vibration 9 0.622 1.892 2.554 Vibration 10 0.634 1.851 2.211 Vibration 11 0.671 1.739 1.634 Vibration 12 0.680 1.710 1.532 Vibration 13 0.698 1.658 1.373 Vibration 14 0.777 1.441 0.914 Vibration 15 0.784 1.423 0.887 Vibration 16 0.818 1.340 0.767 Vibration 17 0.931 1.087 0.496 Vibration 18 0.936 1.076 0.487 Q Log10(Q) Ln(Q) Total Bot 0.256493D+16 15.409075 35.480708 Total V=0 0.104686D+21 20.019890 46.097501 Vib (Bot) 0.372761D+01 0.571431 1.315768 Vib (Bot) 1 0.118219D+02 1.072686 2.469951 Vib (Bot) 2 0.422408D+01 0.625732 1.440801 Vib (Bot) 3 0.282586D+01 0.451151 1.038814 Vib (Bot) 4 0.195393D+01 0.290910 0.669845 Vib (Bot) 5 0.186887D+01 0.271580 0.625336 Vib (Bot) 6 0.174558D+01 0.241939 0.557086 Vib (Bot) 7 0.170790D+01 0.232463 0.535265 Vib (Bot) 8 0.128612D+01 0.109280 0.251627 Vib (Bot) 9 0.126634D+01 0.102549 0.236127 Vib (Bot) 10 0.104341D+01 0.018456 0.042496 Vib (Bot) 11 0.733535D+00 -0.134579 -0.309880 Vib (Bot) 12 0.685930D+00 -0.163720 -0.376980 Vib (Bot) 13 0.614440D+00 -0.211520 -0.487044 Vib (Bot) 14 0.426781D+00 -0.369795 -0.851483 Vib (Bot) 15 0.416028D+00 -0.380878 -0.877003 Vib (Bot) 16 0.370161D+00 -0.431609 -0.993816 Vib (Bot) 17 0.266833D+00 -0.573760 -1.321132 Vib (Bot) 18 0.263358D+00 -0.579454 -1.334243 Vib (V=0) 0.152141D+06 5.182246 11.932561 Vib (V=0) 1 0.123324D+02 1.091049 2.512233 Vib (V=0) 2 0.475357D+01 0.677020 1.558895 Vib (V=0) 3 0.336976D+01 0.527599 1.214841 Vib (V=0) 4 0.251689D+01 0.400865 0.923025 Vib (V=0) 5 0.243460D+01 0.386428 0.889783 Vib (V=0) 6 0.231578D+01 0.364697 0.839745 Vib (V=0) 7 0.227959D+01 0.357856 0.823994 Vib (V=0) 8 0.187989D+01 0.274132 0.631213 Vib (V=0) 9 0.186147D+01 0.269856 0.621367 Vib (V=0) 10 0.165703D+01 0.219329 0.505024 Vib (V=0) 11 0.138774D+01 0.142307 0.327673 Vib (V=0) 12 0.134882D+01 0.129955 0.299232 Vib (V=0) 13 0.129217D+01 0.111320 0.256325 Vib (V=0) 14 0.115738D+01 0.063474 0.146155 Vib (V=0) 15 0.115045D+01 0.060866 0.140149 Vib (V=0) 16 0.112211D+01 0.050035 0.115210 Vib (V=0) 17 0.106675D+01 0.028061 0.064612 Vib (V=0) 18 0.106512D+01 0.027397 0.063085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265447D+07 6.423977 14.791754 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000005507 0.000069404 0.000000000 2 13 -0.000005507 -0.000069404 0.000000000 3 35 0.000043032 0.000017853 0.000000000 4 35 -0.000043032 -0.000017853 0.000000000 5 17 0.000048903 -0.000002868 0.000000000 6 17 -0.000048903 0.000002868 0.000000000 7 17 0.000000000 0.000000000 0.000006988 8 17 0.000000000 0.000000000 -0.000006988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069404 RMS 0.000028087 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 --- 0.00055 0.00474 0.01078 0.01698 0.01726 Eigenvalues --- 0.01922 0.02246 0.02988 0.03871 0.05388 Eigenvalues --- 0.08380 0.11773 0.13785 0.19287 0.23320 Eigenvalues --- 0.26956 0.38066 0.38878 Angle between quadratic step and forces= 26.24 degrees. ClnCor: largest displacement from symmetrization is 3.62D-10 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.42D-20 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000004 0.000000 0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00001 0.00000 0.00026 0.00023 0.00023 Y1 3.06566 0.00007 0.00000 0.00111 0.00111 3.06678 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 -0.00001 0.00000 -0.00026 -0.00023 -0.00023 Y2 -3.06566 -0.00007 0.00000 -0.00111 -0.00111 -3.06678 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.73090 0.00004 0.00000 0.00082 0.00077 3.73167 Y3 5.19978 0.00002 0.00000 0.00065 0.00069 5.20046 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.73090 -0.00004 0.00000 -0.00082 -0.00077 -3.73167 Y4 -5.19978 -0.00002 0.00000 -0.00065 -0.00069 -5.20046 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 3.46843 0.00005 0.00000 0.00049 0.00054 3.46896 Y5 -4.96929 0.00000 0.00000 -0.00017 -0.00014 -4.96943 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -3.46843 -0.00005 0.00000 -0.00049 -0.00054 -3.46896 Y6 4.96929 0.00000 0.00000 0.00017 0.00014 4.96943 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 3.07525 0.00001 0.00000 -0.00041 -0.00041 3.07483 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -3.07525 -0.00001 0.00000 0.00041 0.00041 -3.07483 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001111 0.001800 YES RMS Displacement 0.000486 0.001200 YES Predicted change in Energy=-1.482387D-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 May 18 12:55:49 2018.