Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66710/Gau-25999.inp -scrdir=/home/scan-user-1/run/66710/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 26000. 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.2975388.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 -------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al 0.94584 1.31837 0. Al -0.94652 -1.31895 0. Br 0.00097 -3.38684 0. Cl -0.00027 -0.00025 1.62746 Cl -0.00027 -0.00025 -1.62746 Cl -3.02492 -1.06632 0. Cl 3.02452 1.06722 0. Br -0.00027 3.38686 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 0.945838 1.318372 0.000000 2 13 0 -0.946517 -1.318949 0.000000 3 35 0 0.000974 -3.386838 0.000000 4 17 0 -0.000268 -0.000248 1.627458 5 17 0 -0.000268 -0.000248 -1.627458 6 17 0 -3.024920 -1.066315 0.000000 7 17 0 3.024521 1.067215 0.000000 8 35 0 -0.000268 3.386856 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245993 0.000000 3 Br 4.799143 2.274622 0.000000 4 Cl 2.298368 2.298473 3.757341 0.000000 5 Cl 2.298368 2.298473 3.757341 3.254916 0.000000 6 Cl 4.631809 2.093701 3.813248 3.596337 3.596337 7 Cl 2.093801 4.632809 5.383347 3.596866 3.596866 8 Br 2.274586 4.799999 6.773694 3.757804 3.757804 6 7 8 6 Cl 0.000000 7 Cl 6.414646 0.000000 8 Br 5.383238 3.811835 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 13 0 0.945838 1.318372 0.000000 2 13 0 -0.946517 -1.318949 0.000000 3 35 0 0.000974 -3.386838 0.000000 4 17 0 -0.000268 -0.000248 1.627458 5 17 0 -0.000268 -0.000248 -1.627458 6 17 0 -3.024920 -1.066315 0.000000 7 17 0 3.024521 1.067215 0.000000 8 35 0 -0.000268 3.386856 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236402 0.2264042 0.1891324 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 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 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 ====================================================================================================== 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 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 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 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 **** 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 823.8948169695 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 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= 4231. 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) = -2352.41631606 A.U. after 12 cycles Convg = 0.5710D-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= 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 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= 1.03D+02 3.51D+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= 8.81D+00 8.52D-01. 24 vectors produced by pass 2 Test12= 1.58D-14 4.17D-09 XBig12= 1.70D-01 1.16D-01. 24 vectors produced by pass 3 Test12= 1.58D-14 4.17D-09 XBig12= 5.03D-03 1.60D-02. 24 vectors produced by pass 4 Test12= 1.58D-14 4.17D-09 XBig12= 6.46D-06 6.00D-04. 22 vectors produced by pass 5 Test12= 1.58D-14 4.17D-09 XBig12= 1.36D-08 2.93D-05. 6 vectors produced by pass 6 Test12= 1.58D-14 4.17D-09 XBig12= 1.49D-11 8.06D-07. 3 vectors produced by pass 7 Test12= 1.58D-14 4.17D-09 XBig12= 1.64D-14 3.27D-08. Inverted reduced A of dimension 151 with in-core refinement. Isotropic polarizability for W= 0.000000 104.85 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 -- -101.59179-101.59177-101.53727-101.53721 -56.16350 Alpha occ. eigenvalues -- -56.16346 -9.52751 -9.52746 -9.47104 -9.47097 Alpha occ. eigenvalues -- -7.28549 -7.28547 -7.28461 -7.28460 -7.28118 Alpha occ. eigenvalues -- -7.28114 -7.23066 -7.23059 -7.22600 -7.22593 Alpha occ. eigenvalues -- -7.22578 -7.22571 -4.25133 -4.25129 -2.80533 Alpha occ. eigenvalues -- -2.80529 -2.80453 -2.80448 -2.80282 -2.80278 Alpha occ. eigenvalues -- -0.91059 -0.88770 -0.83730 -0.83556 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51118 -0.50840 -0.46387 -0.43346 Alpha occ. eigenvalues -- -0.42998 -0.41231 -0.40893 -0.40136 -0.38861 Alpha occ. eigenvalues -- -0.37179 -0.35666 -0.35274 -0.34934 -0.34826 Alpha occ. eigenvalues -- -0.32585 -0.32053 -0.32038 -0.31846 Alpha virt. eigenvalues -- -0.06388 -0.04773 -0.03208 0.01406 0.01977 Alpha virt. eigenvalues -- 0.02802 0.03041 0.05050 0.08434 0.11546 Alpha virt. eigenvalues -- 0.13243 0.14620 0.15188 0.16967 0.18324 Alpha virt. eigenvalues -- 0.19610 0.27907 0.32942 0.33019 0.33246 Alpha virt. eigenvalues -- 0.33680 0.35198 0.37258 0.37429 0.37833 Alpha virt. eigenvalues -- 0.41238 0.43370 0.44141 0.47423 0.47873 Alpha virt. eigenvalues -- 0.49368 0.52523 0.53260 0.53313 0.53583 Alpha virt. eigenvalues -- 0.54348 0.55215 0.55373 0.58854 0.61789 Alpha virt. eigenvalues -- 0.61941 0.63473 0.63954 0.64571 0.64673 Alpha virt. eigenvalues -- 0.67043 0.68870 0.74329 0.79837 0.80543 Alpha virt. eigenvalues -- 0.81853 0.84458 0.84681 0.84804 0.85497 Alpha virt. eigenvalues -- 0.85651 0.86735 0.89808 0.95094 0.95464 Alpha virt. eigenvalues -- 0.96892 0.97990 1.05148 1.06553 1.09193 Alpha virt. eigenvalues -- 1.14450 1.25523 1.25845 19.29817 19.41005 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291160 -0.044258 -0.001676 0.199091 0.199091 -0.004644 2 Al -0.044258 11.291102 0.448354 0.199063 0.199063 0.419920 3 Br -0.001676 0.448354 6.756404 -0.018022 -0.018022 -0.017283 4 Cl 0.199091 0.199063 -0.018022 16.884231 -0.050000 -0.018508 5 Cl 0.199091 0.199063 -0.018022 -0.050000 16.884231 -0.018508 6 Cl -0.004644 0.419920 -0.017283 -0.018508 -0.018508 16.822858 7 Cl 0.419889 -0.004646 0.000002 -0.018483 -0.018483 -0.000003 8 Br 0.448399 -0.001686 -0.000003 -0.018003 -0.018003 0.000002 7 8 1 Al 0.419889 0.448399 2 Al -0.004646 -0.001686 3 Br 0.000002 -0.000003 4 Cl -0.018483 -0.018003 5 Cl -0.018483 -0.018003 6 Cl -0.000003 0.000002 7 Cl 16.823015 -0.017353 8 Br -0.017353 6.756421 Mulliken atomic charges: 1 1 Al 0.492949 2 Al 0.493088 3 Br -0.149753 4 Cl -0.159369 5 Cl -0.159369 6 Cl -0.183835 7 Cl -0.183936 8 Br -0.149774 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492949 2 Al 0.493088 3 Br -0.149753 4 Cl -0.159369 5 Cl -0.159369 6 Cl -0.183835 7 Cl -0.183936 8 Br -0.149774 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Al 1.822837 2 Al 1.822872 3 Br -0.519402 4 Cl -0.722758 5 Cl -0.722758 6 Cl -0.580627 7 Cl -0.580691 8 Br -0.519472 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.822837 2 Al 1.822872 3 Br -0.519402 4 Cl -0.722758 5 Cl -0.722758 6 Cl -0.580627 7 Cl -0.580691 8 Br -0.519472 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2637.2799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0037 Y= -0.0046 Z= 0.0000 Tot= 0.0059 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.8553 YY= -116.6700 ZZ= -102.9115 XY= -0.8463 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3764 YY= -5.1911 ZZ= 8.5674 XY= -0.8463 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0114 YYY= -0.0244 ZZZ= 0.0000 XYY= -0.0082 XXY= -0.0156 XXZ= 0.0000 XZZ= 0.0056 YZZ= -0.0024 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1719.0961 YYYY= -2782.4234 ZZZZ= -521.5006 XXXY= -371.2766 XXXZ= 0.0000 YYYX= -363.4932 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -735.8940 XXZZ= -364.0601 YYZZ= -530.7373 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -103.8065 N-N= 8.238948169695D+02 E-N=-7.231217836866D+03 KE= 2.329923676477D+03 Symmetry A' KE= 1.735906347860D+03 Symmetry A" KE= 5.940173286171D+02 Exact polarizability: 109.418 -3.624 126.962 0.000 0.000 78.175 Approx polarizability: 149.259 -17.829 165.649 0.000 0.000 111.068 2 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 --- -0.0013 0.0020 0.0021 2.1254 2.5567 4.1893 Low frequencies --- 18.1395 49.0727 72.9198 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 -- 18.1395 49.0727 72.9197 Red. masses -- 43.7947 46.9549 52.2137 Frc consts -- 0.0085 0.0666 0.1636 IR Inten -- 0.4732 0.0718 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.13 0.04 0.00 0.00 0.00 -0.16 0.10 -0.22 0.00 2 13 0.13 0.04 0.00 0.00 0.00 -0.16 -0.10 0.22 0.00 3 35 -0.28 -0.15 0.00 0.00 0.00 0.38 0.23 0.39 0.00 4 17 0.36 -0.13 0.00 0.00 0.00 -0.17 0.00 0.00 0.07 5 17 0.36 -0.13 0.00 0.00 0.00 -0.17 0.00 0.00 -0.07 6 17 0.18 0.44 0.00 0.00 0.00 -0.55 -0.06 0.48 0.00 7 17 0.18 0.44 0.00 0.00 0.00 -0.55 0.06 -0.48 0.00 8 35 -0.28 -0.15 0.00 0.00 0.00 0.38 -0.23 -0.39 0.00 4 5 6 A' A" A" Frequencies -- 105.0461 109.6231 117.2913 Red. masses -- 39.5355 36.5406 34.6978 Frc consts -- 0.2570 0.2587 0.2812 IR Inten -- 0.0000 0.0000 8.6706 Atom AN X Y Z X Y Z X Y Z 1 13 -0.27 0.12 0.00 0.00 0.00 0.11 0.00 0.00 0.33 2 13 0.27 -0.12 0.00 0.00 0.00 -0.11 0.00 0.00 0.33 3 35 0.09 -0.24 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 4 17 0.00 0.00 0.04 0.46 -0.45 0.00 0.00 0.00 0.45 5 17 0.00 0.00 -0.04 -0.46 0.45 0.00 0.00 0.00 0.45 6 17 0.34 0.48 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 7 17 -0.34 -0.47 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 8 35 -0.09 0.24 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 7 8 9 A' A" A' Frequencies -- 119.8255 156.9074 159.7130 Red. masses -- 37.6703 31.2848 39.3953 Frc consts -- 0.3187 0.4538 0.5921 IR Inten -- 12.7599 0.0000 6.3244 Atom AN X Y Z X Y Z X Y Z 1 13 0.24 0.20 0.00 0.00 0.00 0.52 0.17 -0.07 0.00 2 13 0.24 0.20 0.00 0.00 0.00 -0.52 0.17 -0.07 0.00 3 35 -0.22 0.01 0.00 0.00 0.00 0.09 0.03 -0.24 0.00 4 17 0.14 0.29 0.00 -0.28 -0.26 0.00 -0.42 0.39 0.00 5 17 0.14 0.29 0.00 0.28 0.26 0.00 -0.42 0.39 0.00 6 17 0.18 -0.47 0.00 0.00 0.00 0.27 0.22 0.20 0.00 7 17 0.17 -0.47 0.00 0.00 0.00 -0.27 0.22 0.20 0.00 8 35 -0.22 0.01 0.00 0.00 0.00 -0.09 0.03 -0.24 0.00 10 11 12 A' A" A' Frequencies -- 191.7088 263.2275 279.8709 Red. masses -- 36.5388 31.0239 37.8638 Frc consts -- 0.7912 1.2665 1.7474 IR Inten -- 0.0000 0.0000 29.2268 Atom AN X Y Z X Y Z X Y Z 1 13 0.36 0.23 0.00 0.00 0.00 0.50 -0.21 0.01 0.00 2 13 -0.36 -0.23 0.00 0.00 0.00 -0.50 -0.21 0.01 0.00 3 35 0.15 -0.17 0.00 0.00 0.00 -0.01 0.09 -0.18 0.00 4 17 0.00 0.00 -0.27 0.29 0.40 0.00 0.35 0.38 0.00 5 17 0.00 0.00 0.27 -0.29 -0.40 0.00 0.35 0.38 0.00 6 17 -0.41 0.17 0.00 0.00 0.00 -0.04 -0.38 0.02 0.00 7 17 0.41 -0.17 0.00 0.00 0.00 0.04 -0.38 0.02 0.00 8 35 -0.15 0.17 0.00 0.00 0.00 0.01 0.09 -0.18 0.00 13 14 15 A' A" A' Frequencies -- 307.6751 412.5943 420.9795 Red. masses -- 36.4759 29.3583 30.1938 Frc consts -- 2.0344 2.9446 3.1527 IR Inten -- 0.0000 149.1014 438.3436 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.12 0.00 0.00 0.00 0.59 0.17 0.62 0.00 2 13 -0.08 0.12 0.00 0.00 0.00 0.59 0.17 0.62 0.00 3 35 0.06 -0.13 0.00 0.00 0.00 -0.02 0.06 -0.13 0.00 4 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.10 -0.18 0.00 5 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.10 -0.18 0.00 6 17 -0.24 0.00 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 7 17 0.24 0.00 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 8 35 -0.06 0.13 0.00 0.00 0.00 -0.02 0.06 -0.13 0.00 16 17 18 A' A' A' Frequencies -- 459.1700 574.2184 579.1076 Red. masses -- 29.6332 29.3892 29.3558 Frc consts -- 3.6811 5.7094 5.8005 IR Inten -- 0.0030 0.1116 316.0432 Atom AN X Y Z X Y Z X Y Z 1 13 0.13 0.65 0.00 0.59 -0.16 0.00 0.55 -0.23 0.00 2 13 -0.13 -0.65 0.00 -0.57 0.15 0.00 0.58 -0.24 0.00 3 35 -0.05 0.13 0.00 0.02 -0.05 0.00 -0.03 0.06 0.00 4 17 0.00 0.00 0.19 0.00 0.00 0.03 -0.02 0.00 0.00 5 17 0.00 0.00 -0.19 0.00 0.00 -0.03 -0.02 0.00 0.00 6 17 0.09 0.01 0.00 0.35 -0.04 0.00 -0.35 0.05 0.00 7 17 -0.09 -0.01 0.00 -0.37 0.04 0.00 -0.34 0.05 0.00 8 35 0.05 -0.13 0.00 -0.03 0.05 0.00 -0.03 0.06 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 17 and mass 34.96885 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 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2893.882297971.325079542.21087 X 0.21056 0.97758 0.00000 Y 0.97758 -0.21056 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) 0.02993 0.01087 0.00908 Rotational constants (GHZ): 0.62364 0.22640 0.18913 Zero-point vibrational energy 26300.4 (Joules/Mol) 6.28596 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.10 70.60 104.91 151.14 157.72 (Kelvin) 168.76 172.40 225.75 229.79 275.83 378.73 402.67 442.68 593.63 605.69 660.64 826.17 833.21 Zero-point correction= 0.010017 (Hartree/Particle) Thermal correction to Energy= 0.022565 Thermal correction to Enthalpy= 0.023509 Thermal correction to Gibbs Free Energy= -0.034132 Sum of electronic and zero-point Energies= -2352.406299 Sum of electronic and thermal Energies= -2352.393751 Sum of electronic and thermal Enthalpies= -2352.392807 Sum of electronic and thermal Free Energies= -2352.450448 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.160 36.767 121.316 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.753 Vibrational 12.382 30.805 44.096 Vibration 1 0.593 1.986 6.828 Vibration 2 0.595 1.978 4.854 Vibration 3 0.599 1.967 4.073 Vibration 4 0.605 1.945 3.358 Vibration 5 0.606 1.942 3.276 Vibration 6 0.608 1.935 3.145 Vibration 7 0.609 1.933 3.103 Vibration 8 0.621 1.895 2.587 Vibration 9 0.622 1.892 2.553 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.740 1.640 Vibration 12 0.680 1.711 1.534 Vibration 13 0.698 1.659 1.375 Vibration 14 0.776 1.443 0.917 Vibration 15 0.783 1.425 0.889 Vibration 16 0.817 1.341 0.769 Vibration 17 0.931 1.087 0.496 Vibration 18 0.936 1.076 0.487 Q Log10(Q) Ln(Q) Total Bot 0.500735D+16 15.699608 36.149684 Total V=0 0.202881D+21 20.307240 46.759149 Vib (Bot) 0.363717D+01 0.560764 1.291206 Vib (Bot) 1 0.114203D+02 1.057679 2.435395 Vib (Bot) 2 0.421296D+01 0.624588 1.438166 Vib (Bot) 3 0.282722D+01 0.451359 1.039292 Vib (Bot) 4 0.195174D+01 0.290422 0.668721 Vib (Bot) 5 0.186848D+01 0.271488 0.625124 Vib (Bot) 6 0.174339D+01 0.241394 0.555831 Vib (Bot) 7 0.170553D+01 0.231859 0.533875 Vib (Bot) 8 0.128965D+01 0.110473 0.254373 Vib (Bot) 9 0.126592D+01 0.102405 0.235797 Vib (Bot) 10 0.104333D+01 0.018422 0.042417 Vib (Bot) 11 0.736708D+00 -0.132704 -0.305563 Vib (Bot) 12 0.687013D+00 -0.163035 -0.375402 Vib (Bot) 13 0.615413D+00 -0.210833 -0.485461 Vib (Bot) 14 0.427971D+00 -0.368586 -0.848701 Vib (Bot) 15 0.416785D+00 -0.380088 -0.875185 Vib (Bot) 16 0.370679D+00 -0.431002 -0.992418 Vib (Bot) 17 0.266908D+00 -0.573638 -1.320851 Vib (Bot) 18 0.263368D+00 -0.579437 -1.334204 Vib (V=0) 0.147366D+06 5.168396 11.900672 Vib (V=0) 1 0.119313D+02 1.076687 2.479163 Vib (V=0) 2 0.474253D+01 0.676010 1.556571 Vib (V=0) 3 0.337109D+01 0.527770 1.215236 Vib (V=0) 4 0.251477D+01 0.400498 0.922181 Vib (V=0) 5 0.243422D+01 0.386360 0.889626 Vib (V=0) 6 0.231367D+01 0.364302 0.838836 Vib (V=0) 7 0.227731D+01 0.357422 0.822994 Vib (V=0) 8 0.188319D+01 0.274893 0.632965 Vib (V=0) 9 0.186108D+01 0.269766 0.621158 Vib (V=0) 10 0.165695D+01 0.219310 0.504979 Vib (V=0) 11 0.139036D+01 0.143127 0.329562 Vib (V=0) 12 0.134970D+01 0.130237 0.299881 Vib (V=0) 13 0.129293D+01 0.111574 0.256909 Vib (V=0) 14 0.115815D+01 0.063764 0.146822 Vib (V=0) 15 0.115093D+01 0.061049 0.140570 Vib (V=0) 16 0.112242D+01 0.050154 0.115485 Vib (V=0) 17 0.106678D+01 0.028075 0.064645 Vib (V=0) 18 0.106512D+01 0.027399 0.063089 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.531100D+07 6.725177 15.485291 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000022979 -0.000016420 0.000000000 2 13 0.000042077 0.000049304 0.000000000 3 35 -0.000020393 -0.000006068 0.000000000 4 17 0.000001576 0.000001375 -0.000015953 5 17 0.000001576 0.000001375 0.000015953 6 17 -0.000009365 -0.000010190 0.000000000 7 17 -0.000017206 -0.000027937 0.000000000 8 35 -0.000021244 0.000008560 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049304 RMS 0.000017984 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 --- 0.00059 0.00476 0.01078 0.01696 0.01726 Eigenvalues --- 0.01926 0.02250 0.02973 0.03873 0.05388 Eigenvalues --- 0.08321 0.11730 0.13744 0.19206 0.23277 Eigenvalues --- 0.26912 0.38057 0.38876 Angle between quadratic step and forces= 48.63 degrees. ClnCor: largest displacement from symmetrization is 9.24D-11 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-15 for atom 8. TrRot= 0.000075 -0.000012 0.000000 -0.000005 0.000000 -0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.78737 0.00002 0.00000 0.00008 0.00018 1.78755 Y1 2.49136 -0.00002 0.00000 0.00028 0.00026 2.49162 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -1.78866 0.00004 0.00000 0.00063 0.00068 -1.78798 Y2 -2.49245 0.00005 0.00000 0.00076 0.00076 -2.49169 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00184 -0.00002 0.00000 -0.00063 -0.00061 0.00123 Y3 -6.40020 -0.00001 0.00000 0.00014 0.00013 -6.40007 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -0.00051 0.00000 0.00000 0.00022 0.00030 -0.00021 Y4 -0.00047 0.00000 0.00000 0.00044 0.00043 -0.00004 Z4 3.07545 -0.00002 0.00000 0.00004 0.00004 3.07549 X5 -0.00051 0.00000 0.00000 0.00022 0.00030 -0.00021 Y5 -0.00047 0.00000 0.00000 0.00044 0.00043 -0.00004 Z5 -3.07545 0.00002 0.00000 -0.00004 -0.00004 -3.07549 X6 -5.71627 -0.00001 0.00000 0.00040 0.00046 -5.71582 Y6 -2.01504 -0.00001 0.00000 -0.00048 -0.00044 -2.01548 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 5.71552 -0.00002 0.00000 -0.00022 -0.00013 5.71539 Y7 2.01674 -0.00003 0.00000 -0.00126 -0.00132 2.01542 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -0.00051 -0.00002 0.00000 -0.00130 -0.00116 -0.00167 Y8 6.40023 0.00001 0.00000 -0.00023 -0.00024 6.39999 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001325 0.001800 YES RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-7.098184D-08 Optimization completed. -- Stationary point found. 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A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 3 minutes 40.1 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 16:03:21 2012.