Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66660/Gau-32278.inp -scrdir=/home/scan-user-1/run/66660/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 32279. 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 22-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2974587.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 4 ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Cl 2.31742 -2.60504 0. Al 0.46973 -1.61985 0. Al 0.45059 1.62522 0. Br -1.52408 2.75432 0. Cl 0.45059 0.00259 1.62739 Cl 0.45059 0.00259 -1.62739 Br -1.49151 -2.77206 0. Cl 2.2862 2.63228 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.317424 -2.605040 0.000000 2 13 0 0.469729 -1.619853 0.000000 3 13 0 0.450592 1.625220 0.000000 4 35 0 -1.524083 2.754320 0.000000 5 17 0 0.450592 0.002593 1.627386 6 17 0 0.450592 0.002593 -1.627386 7 35 0 -1.491514 -2.772062 0.000000 8 17 0 2.286200 2.632278 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.093937 0.000000 3 Al 4.623869 3.245129 0.000000 4 Br 6.593930 4.807148 2.274689 0.000000 5 Cl 3.596275 2.298061 2.298109 3.757623 0.000000 6 Cl 3.596275 2.298061 2.298109 3.757623 3.254772 7 Br 3.812598 2.274656 4.807064 5.526478 3.757509 8 Cl 5.237411 4.623871 2.093710 3.812237 3.596260 6 7 8 6 Cl 0.000000 7 Br 3.757509 0.000000 8 Cl 3.596260 6.593786 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.317424 -2.605040 0.000000 2 13 0 0.469729 -1.619853 0.000000 3 13 0 0.450592 1.625220 0.000000 4 35 0 -1.524083 2.754320 0.000000 5 17 0 0.450592 0.002593 1.627386 6 17 0 0.450592 0.002593 -1.627386 7 35 0 -1.491514 -2.772062 0.000000 8 17 0 2.286200 2.632278 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381815 0.2511752 0.1958330 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 13 No pseudopotential on this center. 3 13 No pseudopotential on this center. 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 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 4 0 S 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 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 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.9341283613 Hartrees. Warning! Br atom 4 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= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 82 42 NBsUse= 124 1.00D-06 NBFU= 82 42 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 (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37523970. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41626675 A.U. after 12 cycles Convg = 0.5985D-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 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes 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=37079720. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4. 24 vectors produced by pass 0 Test12= 1.58D-14 4.17D-09 XBig12= 1.07D+02 4.48D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.58D-14 4.17D-09 XBig12= 1.05D+01 8.32D-01. 24 vectors produced by pass 2 Test12= 1.58D-14 4.17D-09 XBig12= 2.11D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 1.58D-14 4.17D-09 XBig12= 8.50D-03 1.83D-02. 24 vectors produced by pass 4 Test12= 1.58D-14 4.17D-09 XBig12= 2.03D-05 1.09D-03. 21 vectors produced by pass 5 Test12= 1.58D-14 4.17D-09 XBig12= 5.40D-08 7.05D-05. 9 vectors produced by pass 6 Test12= 1.58D-14 4.17D-09 XBig12= 5.73D-11 1.52D-06. 3 vectors produced by pass 7 Test12= 1.58D-14 4.17D-09 XBig12= 1.16D-13 5.99D-08. Inverted reduced A of dimension 153 with in-core refinement. Isotropic polarizability for W= 0.000000 104.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.59184-101.59182-101.53726-101.53725 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52757 -9.52751 -9.47102 -9.47099 Alpha occ. eigenvalues -- -7.28554 -7.28552 -7.28466 -7.28465 -7.28123 Alpha occ. eigenvalues -- -7.28120 -7.23064 -7.23062 -7.22598 -7.22596 Alpha occ. eigenvalues -- -7.22576 -7.22574 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91067 -0.88777 -0.83720 -0.83565 -0.78015 Alpha occ. eigenvalues -- -0.77941 -0.51122 -0.50848 -0.46393 -0.43579 Alpha occ. eigenvalues -- -0.42582 -0.41241 -0.41200 -0.40143 -0.38668 Alpha occ. eigenvalues -- -0.37258 -0.35484 -0.35258 -0.35064 -0.34941 Alpha occ. eigenvalues -- -0.32293 -0.32277 -0.31973 -0.31904 Alpha virt. eigenvalues -- -0.06380 -0.04770 -0.03206 0.01411 0.01947 Alpha virt. eigenvalues -- 0.02806 0.03031 0.05136 0.08363 0.11545 Alpha virt. eigenvalues -- 0.13387 0.14620 0.14933 0.17130 0.18198 Alpha virt. eigenvalues -- 0.19679 0.27895 0.32835 0.32999 0.33493 Alpha virt. eigenvalues -- 0.33674 0.34868 0.37522 0.37703 0.37834 Alpha virt. eigenvalues -- 0.40930 0.43210 0.43769 0.47851 0.47932 Alpha virt. eigenvalues -- 0.50575 0.51285 0.52099 0.53703 0.54152 Alpha virt. eigenvalues -- 0.54403 0.55278 0.55283 0.58693 0.61771 Alpha virt. eigenvalues -- 0.61981 0.63111 0.64141 0.65060 0.65096 Alpha virt. eigenvalues -- 0.66710 0.69183 0.74046 0.79893 0.80704 Alpha virt. eigenvalues -- 0.81568 0.84439 0.84529 0.85543 0.85675 Alpha virt. eigenvalues -- 0.85769 0.86033 0.89705 0.95226 0.95325 Alpha virt. eigenvalues -- 0.97358 0.97543 1.05753 1.06519 1.09203 Alpha virt. eigenvalues -- 1.14466 1.25502 1.25850 19.15929 19.51540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.823684 0.420036 -0.004530 -0.000003 -0.018418 -0.018418 2 Al 0.420036 11.290086 -0.043795 -0.002333 0.199073 0.199073 3 Al -0.004530 -0.043795 11.290118 0.449381 0.199061 0.199061 4 Br -0.000003 -0.002333 0.449381 6.755284 -0.018070 -0.018070 5 Cl -0.018418 0.199073 0.199061 -0.018070 16.883946 -0.050030 6 Cl -0.018418 0.199073 0.199061 -0.018070 -0.050030 16.883946 7 Br -0.017281 0.449388 -0.002331 0.000005 -0.018075 -0.018075 8 Cl 0.000022 -0.004529 0.420113 -0.017295 -0.018416 -0.018416 7 8 1 Cl -0.017281 0.000022 2 Al 0.449388 -0.004529 3 Al -0.002331 0.420113 4 Br 0.000005 -0.017295 5 Cl -0.018075 -0.018416 6 Cl -0.018075 -0.018416 7 Br 6.755234 -0.000003 8 Cl -0.000003 16.823450 Mulliken atomic charges: 1 1 Cl -0.185092 2 Al 0.493000 3 Al 0.492921 4 Br -0.148899 5 Cl -0.159071 6 Cl -0.159071 7 Br -0.148862 8 Cl -0.184926 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.185092 2 Al 0.493000 3 Al 0.492921 4 Br -0.148899 5 Cl -0.159071 6 Cl -0.159071 7 Br -0.148862 8 Cl -0.184926 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Cl -0.584116 2 Al 1.822813 3 Al 1.822797 4 Br -0.516281 5 Cl -0.722408 6 Cl -0.722408 7 Br -0.516298 8 Cl -0.584098 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.584116 2 Al 1.822813 3 Al 1.822797 4 Br -0.516281 5 Cl -0.722408 6 Cl -0.722408 7 Br -0.516298 8 Cl -0.584098 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2830.2007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1669 Y= 0.0012 Z= 0.0000 Tot= 0.1669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.5120 YY= -116.8721 ZZ= -102.9046 XY= 0.0176 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0824 YY= -5.4425 ZZ= 8.5250 XY= 0.0176 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -115.0385 YYY= -0.6643 ZZZ= 0.0000 XYY= -37.7983 XXY= -0.2237 XXZ= 0.0000 XZZ= -32.7076 YZZ= -0.1915 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1427.4108 YYYY= -3098.2422 ZZZZ= -521.4001 XXXY= 5.2256 XXXZ= 0.0000 YYYX= 4.7547 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -767.7249 XXZZ= -330.3954 YYZZ= -572.8965 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.4435 N-N= 8.259341283613D+02 E-N=-7.235294253899D+03 KE= 2.329923266060D+03 Symmetry A' KE= 1.735905559459D+03 Symmetry A" KE= 5.940177066014D+02 Exact polarizability: 118.536 0.004 117.715 0.000 0.000 78.145 Approx polarizability: 171.527 0.164 143.340 0.000 0.000 111.023 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.0622 -2.3951 -0.0038 -0.0035 -0.0022 1.0273 Low frequencies --- 17.1580 50.9238 78.5379 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 17.1576 50.9237 78.5378 Red. masses -- 51.6914 43.2973 42.3634 Frc consts -- 0.0090 0.0662 0.1540 IR Inten -- 0.4374 0.0000 0.0225 Atom AN X Y Z X Y Z X Y Z 1 17 0.11 0.37 0.00 0.00 0.00 0.61 0.25 0.55 0.00 2 13 -0.09 0.00 0.00 0.00 0.00 0.12 0.02 0.13 0.00 3 13 -0.09 0.00 0.00 0.00 0.00 -0.12 0.03 -0.13 0.00 4 35 0.15 0.41 0.00 0.00 0.00 0.31 -0.05 -0.29 0.00 5 17 -0.39 0.00 0.00 0.00 0.12 0.00 -0.15 0.00 0.08 6 17 -0.39 0.00 0.00 0.00 -0.12 0.00 -0.15 0.00 -0.08 7 35 0.15 -0.41 0.00 0.00 0.00 -0.31 -0.06 0.29 0.00 8 17 0.12 -0.37 0.00 0.00 0.00 -0.61 0.26 -0.55 0.00 4 5 6 A' A" A' Frequencies -- 98.9622 103.1943 120.5141 Red. masses -- 41.9911 37.9318 38.6299 Frc consts -- 0.2423 0.2380 0.3306 IR Inten -- 0.1727 2.7601 12.9181 Atom AN X Y Z X Y Z X Y Z 1 17 0.25 -0.38 0.00 0.00 0.00 0.03 -0.37 -0.38 0.00 2 13 0.37 -0.15 0.00 0.00 0.00 -0.25 -0.01 0.28 0.00 3 13 -0.36 -0.15 0.00 0.00 0.00 -0.25 0.01 0.28 0.00 4 35 -0.15 0.29 0.00 0.00 0.00 0.21 -0.23 -0.06 0.00 5 17 0.00 -0.17 0.00 -0.54 0.00 -0.32 0.00 0.29 0.00 6 17 0.00 -0.17 0.00 0.54 0.00 -0.32 0.00 0.29 0.00 7 35 0.14 0.30 0.00 0.00 0.00 0.21 0.23 -0.06 0.00 8 17 -0.25 -0.38 0.00 0.00 0.00 0.03 0.38 -0.37 0.00 7 8 9 A" A" A' Frequencies -- 122.7175 156.7522 158.4588 Red. masses -- 34.1949 31.3217 41.2712 Frc consts -- 0.3034 0.4534 0.6106 IR Inten -- 5.9837 0.0000 5.1391 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.43 0.00 0.00 0.26 -0.05 -0.30 0.00 2 13 0.00 0.00 -0.25 0.00 0.00 -0.53 0.15 0.06 0.00 3 13 0.00 0.00 -0.25 0.00 0.00 0.53 0.15 -0.06 0.00 4 35 0.00 0.00 0.05 0.00 0.00 -0.09 0.22 -0.17 0.00 5 17 0.36 0.00 -0.35 0.00 -0.38 0.00 -0.55 0.00 0.02 6 17 -0.36 0.00 -0.35 0.00 0.38 0.00 -0.55 0.00 -0.02 7 35 0.00 0.00 0.05 0.00 0.00 0.09 0.21 0.17 0.00 8 17 0.00 0.00 0.43 0.00 0.00 -0.26 -0.05 0.30 0.00 10 11 12 A' A" A' Frequencies -- 193.9333 263.9454 278.8827 Red. masses -- 35.0481 31.0089 38.3006 Frc consts -- 0.7766 1.2728 1.7551 IR Inten -- 1.5882 0.0000 25.4164 Atom AN X Y Z X Y Z X Y Z 1 17 0.42 -0.14 0.00 0.00 0.00 0.04 0.32 -0.20 0.00 2 13 0.18 -0.38 0.00 0.00 0.00 0.50 0.18 -0.10 0.00 3 13 0.17 0.39 0.00 0.00 0.00 -0.50 -0.18 -0.11 0.00 4 35 -0.18 0.02 0.00 0.00 0.00 -0.01 0.19 -0.10 0.00 5 17 -0.14 0.00 -0.27 0.00 -0.50 0.00 0.00 0.52 0.00 6 17 -0.14 0.00 0.27 0.00 0.50 0.00 0.00 0.52 0.00 7 35 -0.18 -0.02 0.00 0.00 0.00 0.01 -0.19 -0.11 0.00 8 17 0.42 0.14 0.00 0.00 0.00 -0.04 -0.32 -0.20 0.00 13 14 15 A' A" A' Frequencies -- 308.6532 413.2728 419.9719 Red. masses -- 36.3724 29.3584 30.2075 Frc consts -- 2.0416 2.9543 3.1391 IR Inten -- 2.2137 149.0984 410.9157 Atom AN X Y Z X Y Z X Y Z 1 17 0.20 -0.15 0.00 0.00 0.00 -0.04 0.12 -0.09 0.00 2 13 0.13 0.05 0.00 0.00 0.00 0.59 0.22 0.60 0.00 3 13 0.13 -0.05 0.00 0.00 0.00 0.59 -0.23 0.60 0.00 4 35 -0.12 0.07 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 5 17 -0.04 0.00 0.63 0.00 0.00 -0.38 0.00 -0.21 0.00 6 17 -0.04 0.00 -0.63 0.00 0.00 -0.38 0.00 -0.21 0.00 7 35 -0.12 -0.07 0.00 0.00 0.00 -0.02 -0.12 -0.08 0.00 8 17 0.20 0.15 0.00 0.00 0.00 -0.04 -0.12 -0.09 0.00 16 17 18 A' A' A' Frequencies -- 461.2062 570.2875 582.3270 Red. masses -- 29.5946 29.4405 29.3167 Frc consts -- 3.7090 5.6414 5.8573 IR Inten -- 34.6215 32.2808 277.6772 Atom AN X Y Z X Y Z X Y Z 1 17 0.08 -0.07 0.00 0.32 -0.17 0.00 -0.31 0.16 0.00 2 13 0.25 0.61 0.00 -0.60 0.14 0.00 0.58 -0.19 0.00 3 13 0.26 -0.61 0.00 0.58 0.15 0.00 0.58 0.19 0.00 4 35 -0.11 0.07 0.00 -0.06 0.03 0.00 -0.05 0.02 0.00 5 17 -0.02 0.00 -0.19 0.00 -0.01 0.00 -0.02 0.00 0.03 6 17 -0.02 0.00 0.19 0.00 -0.01 0.00 -0.02 0.00 -0.03 7 35 -0.11 -0.07 0.00 0.06 0.03 0.00 -0.05 -0.02 0.00 8 17 0.08 0.07 0.00 -0.31 -0.17 0.00 -0.31 -0.17 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 13 and mass 26.98154 Atom 4 has atomic number 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 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 -- 3353.406407185.189149215.71610 X -0.00592 0.99998 0.00000 Y 0.99998 0.00592 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02583 0.01205 0.00940 Rotational constants (GHZ): 0.53818 0.25118 0.19583 Zero-point vibrational energy 26316.0 (Joules/Mol) 6.28968 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.69 73.27 113.00 142.38 148.47 (Kelvin) 173.39 176.56 225.53 227.99 279.03 379.76 401.25 444.08 594.61 604.25 663.57 820.52 837.84 Zero-point correction= 0.010023 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023512 Thermal correction to Gibbs Free Energy= -0.034141 Sum of electronic and zero-point Energies= -2352.406243 Sum of electronic and thermal Energies= -2352.393699 Sum of electronic and thermal Enthalpies= -2352.392755 Sum of electronic and thermal Free Energies= -2352.450407 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.762 121.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.762 Vibrational 12.384 30.801 44.111 Vibration 1 0.593 1.986 6.939 Vibration 2 0.595 1.977 4.781 Vibration 3 0.600 1.964 3.927 Vibration 4 0.604 1.950 3.475 Vibration 5 0.605 1.947 3.393 Vibration 6 0.609 1.932 3.092 Vibration 7 0.610 1.930 3.057 Vibration 8 0.620 1.895 2.589 Vibration 9 0.621 1.893 2.568 Vibration 10 0.635 1.848 2.190 Vibration 11 0.671 1.739 1.636 Vibration 12 0.679 1.713 1.541 Vibration 13 0.698 1.657 1.370 Vibration 14 0.777 1.441 0.915 Vibration 15 0.783 1.427 0.892 Vibration 16 0.819 1.336 0.763 Vibration 17 0.926 1.096 0.504 Vibration 18 0.939 1.070 0.481 Q Log10(Q) Ln(Q) Total Bot 0.505325D+16 15.703571 36.158809 Total V=0 0.206033D+21 20.313936 46.774567 Vib (Bot) 0.365452D+01 0.562830 1.295965 Vib (Bot) 1 0.120743D+02 1.081861 2.491078 Vib (Bot) 2 0.405910D+01 0.608430 1.400961 Vib (Bot) 3 0.262281D+01 0.418767 0.964246 Vib (Bot) 4 0.207421D+01 0.316854 0.729582 Vib (Bot) 5 0.198750D+01 0.298308 0.686879 Vib (Bot) 6 0.169551D+01 0.229301 0.527985 Vib (Bot) 7 0.166421D+01 0.221208 0.509350 Vib (Bot) 8 0.129099D+01 0.110923 0.255410 Vib (Bot) 9 0.127643D+01 0.105996 0.244064 Vib (Bot) 10 0.103052D+01 0.013055 0.030060 Vib (Bot) 11 0.734442D+00 -0.134043 -0.308644 Vib (Bot) 12 0.689806D+00 -0.161273 -0.371345 Vib (Bot) 13 0.613117D+00 -0.212457 -0.489200 Vib (Bot) 14 0.427050D+00 -0.369522 -0.850855 Vib (Bot) 15 0.418107D+00 -0.378713 -0.872018 Vib (Bot) 16 0.368422D+00 -0.433655 -0.998527 Vib (Bot) 17 0.269797D+00 -0.568963 -1.310087 Vib (Bot) 18 0.261068D+00 -0.583247 -1.342975 Vib (V=0) 0.149003D+06 5.173195 11.911722 Vib (V=0) 1 0.125846D+02 1.099840 2.532476 Vib (V=0) 2 0.458978D+01 0.661792 1.523832 Vib (V=0) 3 0.317004D+01 0.501065 1.153745 Vib (V=0) 4 0.263363D+01 0.420554 0.968362 Vib (V=0) 5 0.254943D+01 0.406443 0.935870 Vib (V=0) 6 0.226770D+01 0.355586 0.818766 Vib (V=0) 7 0.223770D+01 0.349801 0.805447 Vib (V=0) 8 0.188443D+01 0.275181 0.633627 Vib (V=0) 9 0.187086D+01 0.272042 0.626400 Vib (V=0) 10 0.164541D+01 0.216274 0.497990 Vib (V=0) 11 0.138848D+01 0.142541 0.328213 Vib (V=0) 12 0.135196D+01 0.130963 0.301554 Vib (V=0) 13 0.129115D+01 0.110975 0.255530 Vib (V=0) 14 0.115755D+01 0.063540 0.146305 Vib (V=0) 15 0.115178D+01 0.061368 0.141306 Vib (V=0) 16 0.112108D+01 0.049635 0.114288 Vib (V=0) 17 0.106815D+01 0.028631 0.065925 Vib (V=0) 18 0.106405D+01 0.026964 0.062086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.533425D+07 6.727073 15.489658 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000019888 0.000004607 0.000000000 2 13 0.000014433 -0.000041324 0.000000000 3 13 -0.000043925 0.000015760 0.000000000 4 35 0.000008648 -0.000008853 0.000000000 5 17 -0.000003998 0.000003349 -0.000036760 6 17 -0.000003998 0.000003349 0.000036760 7 35 0.000007076 -0.000000347 0.000000000 8 17 0.000041651 0.000023459 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043925 RMS 0.000020162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00058 0.00471 0.01112 0.01632 0.01664 Eigenvalues --- 0.01971 0.02234 0.03006 0.03881 0.05399 Eigenvalues --- 0.08371 0.11798 0.13753 0.19269 0.23344 Eigenvalues --- 0.26915 0.37784 0.39091 Angle between quadratic step and forces= 56.74 degrees. ClnCor: largest displacement from symmetrization is 7.98D-12 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= -0.000013 0.000024 0.000000 -0.000003 0.000000 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.37930 -0.00002 0.00000 -0.00019 -0.00023 4.37906 Y1 -4.92281 0.00000 0.00000 -0.00074 -0.00074 -4.92355 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.88766 0.00001 0.00000 0.00003 0.00000 0.88766 Y2 -3.06108 -0.00004 0.00000 -0.00060 -0.00059 -3.06166 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.85150 -0.00004 0.00000 0.00002 0.00002 0.85152 Y3 3.07122 0.00002 0.00000 0.00067 0.00069 3.07191 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.88010 0.00001 0.00000 0.00001 0.00003 -2.88007 Y4 5.20491 -0.00001 0.00000 0.00045 0.00049 5.20540 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.85150 0.00000 0.00000 -0.00013 -0.00014 0.85135 Y5 0.00490 0.00000 0.00000 0.00008 0.00010 0.00500 Z5 3.07531 -0.00004 0.00000 -0.00058 -0.00058 3.07473 X6 0.85150 0.00000 0.00000 -0.00013 -0.00014 0.85135 Y6 0.00490 0.00000 0.00000 0.00008 0.00010 0.00500 Z6 -3.07531 0.00004 0.00000 0.00058 0.00058 -3.07473 X7 -2.81855 0.00001 0.00000 0.00026 0.00022 -2.81834 Y7 -5.23844 0.00000 0.00000 -0.00090 -0.00086 -5.23929 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 4.32029 0.00004 0.00000 0.00023 0.00025 4.32054 Y8 4.97428 0.00002 0.00000 0.00081 0.00081 4.97510 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000856 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-5.355322D-08 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 3 minutes 11.8 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 12:50:36 2012.