Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105664/Gau-25347.inp" -scrdir="/home/scan-user-1/run/105664/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25348. 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 10-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8790285.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pse udo=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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- Al2Cl4Br2_freq -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.27453 0.52157 -0.19253 Al -1.98603 -0.23831 -0.24221 Cl -3.38825 1.3057 -0.41726 Cl -2.56274 -2.24985 -0.19969 Br -0.40966 0.24049 1.61461 Cl -0.31311 0.05469 -1.795 Cl 1.83891 2.53333 -0.33622 Br 2.82331 -1.14415 -0.11831 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 1.274533 0.521574 -0.192532 2 13 0 -1.986030 -0.238310 -0.242207 3 17 0 -3.388247 1.305704 -0.417261 4 17 0 -2.562739 -2.249847 -0.199694 5 35 0 -0.409660 0.240487 1.614612 6 17 0 -0.313110 0.054692 -1.794996 7 17 0 1.838912 2.533328 -0.336222 8 35 0 2.823305 -1.144154 -0.118310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348307 0.000000 3 Cl 4.733591 2.093045 0.000000 4 Cl 4.733443 2.093008 3.656602 0.000000 5 Br 2.486219 2.482331 3.759678 3.758885 0.000000 6 Cl 2.303580 2.301231 3.594392 3.593984 3.416031 7 Cl 2.094355 4.724510 5.369992 6.501687 3.757519 8 Br 2.275709 4.895468 6.683903 5.498968 3.920754 6 7 8 6 Cl 0.000000 7 Cl 3.592055 0.000000 8 Br 3.753080 3.813186 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.274533 0.521574 -0.192532 2 13 0 -1.986030 -0.238310 -0.242207 3 17 0 -3.388247 1.305704 -0.417261 4 17 0 -2.562739 -2.249847 -0.199694 5 35 0 -0.409660 0.240487 1.614612 6 17 0 -0.313110 0.054692 -1.794996 7 17 0 1.838912 2.533328 -0.336222 8 35 0 2.823305 -1.144154 -0.118310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550858 0.2690656 0.2381100 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 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 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.7930177025 Hartrees. Warning! Br atom 5 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= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41110734 A.U. after 12 cycles NFock= 12 Conv=0.21D-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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 canonical form, NReq=31162680. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.44D+01 2.95D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.01D+01 6.93D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.44D-01 6.66D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.22D-03 1.16D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 5.33D-06 4.37D-04. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.03D-08 1.60D-05. 5 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.42D-11 6.21D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.88D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 106.06 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.59194-101.53747-101.53708-101.53701 -56.16140 Alpha occ. eigenvalues -- -56.16109 -9.52761 -9.47124 -9.47085 -9.47078 Alpha occ. eigenvalues -- -7.28573 -7.28464 -7.28127 -7.23088 -7.23048 Alpha occ. eigenvalues -- -7.23042 -7.22618 -7.22598 -7.22580 -7.22573 Alpha occ. eigenvalues -- -7.22560 -7.22553 -4.25042 -4.24906 -2.80435 Alpha occ. eigenvalues -- -2.80359 -2.80324 -2.80234 -2.80176 -2.80030 Alpha occ. eigenvalues -- -0.90100 -0.84317 -0.83837 -0.83122 -0.82859 Alpha occ. eigenvalues -- -0.77972 -0.50587 -0.49656 -0.44596 -0.43210 Alpha occ. eigenvalues -- -0.42670 -0.40576 -0.39825 -0.39200 -0.38527 Alpha occ. eigenvalues -- -0.36605 -0.35884 -0.35621 -0.35050 -0.34867 Alpha occ. eigenvalues -- -0.34404 -0.33882 -0.32220 -0.31884 Alpha virt. eigenvalues -- -0.06713 -0.05435 -0.03100 0.01314 0.01839 Alpha virt. eigenvalues -- 0.02903 0.02971 0.04921 0.08644 0.11696 Alpha virt. eigenvalues -- 0.13433 0.14710 0.15640 0.17577 0.18224 Alpha virt. eigenvalues -- 0.20600 0.29667 0.32481 0.33241 0.33570 Alpha virt. eigenvalues -- 0.33706 0.34491 0.36735 0.39391 0.39705 Alpha virt. eigenvalues -- 0.43019 0.43556 0.44022 0.46706 0.47134 Alpha virt. eigenvalues -- 0.49452 0.50943 0.51697 0.53548 0.53894 Alpha virt. eigenvalues -- 0.56051 0.57057 0.58874 0.59653 0.60946 Alpha virt. eigenvalues -- 0.61459 0.62792 0.64015 0.64568 0.65287 Alpha virt. eigenvalues -- 0.66668 0.68793 0.74487 0.81036 0.82829 Alpha virt. eigenvalues -- 0.83894 0.85055 0.85180 0.85417 0.85529 Alpha virt. eigenvalues -- 0.85965 0.87225 0.91797 0.92484 0.93952 Alpha virt. eigenvalues -- 0.96241 0.97545 1.00928 1.05247 1.09471 Alpha virt. eigenvalues -- 1.23094 1.24787 1.27590 19.27174 19.58392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.308413 -0.041117 -0.004086 -0.004021 0.216827 0.191337 2 Al -0.041117 11.287462 0.418356 0.417699 0.220260 0.196577 3 Cl -0.004086 0.418356 16.823077 -0.017294 -0.017778 -0.018345 4 Cl -0.004021 0.417699 -0.017294 16.822997 -0.017892 -0.018451 5 Br 0.216827 0.220260 -0.017778 -0.017892 6.802601 -0.048815 6 Cl 0.191337 0.196577 -0.018345 -0.018451 -0.048815 16.897079 7 Cl 0.413455 -0.004828 0.000043 -0.000002 -0.017841 -0.018481 8 Br 0.443718 -0.002387 -0.000002 0.000020 -0.017943 -0.018326 7 8 1 Al 0.413455 0.443718 2 Al -0.004828 -0.002387 3 Cl 0.000043 -0.000002 4 Cl -0.000002 0.000020 5 Br -0.017841 -0.017943 6 Cl -0.018481 -0.018326 7 Cl 16.829561 -0.017226 8 Br -0.017226 6.761898 Mulliken charges: 1 1 Al 0.475475 2 Al 0.507979 3 Cl -0.183970 4 Cl -0.183056 5 Br -0.119419 6 Cl -0.162576 7 Cl -0.184681 8 Br -0.149752 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.475475 2 Al 0.507979 3 Cl -0.183970 4 Cl -0.183056 5 Br -0.119419 6 Cl -0.162576 7 Cl -0.184681 8 Br -0.149752 APT charges: 1 1 Al 1.824469 2 Al 1.845734 3 Cl -0.582251 4 Cl -0.578857 5 Br -0.673014 6 Cl -0.721294 7 Cl -0.589960 8 Br -0.524827 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.824469 2 Al 1.845734 3 Cl -0.582251 4 Cl -0.578857 5 Br -0.673014 6 Cl -0.721294 7 Cl -0.589960 8 Br -0.524827 Electronic spatial extent (au): = 3152.7124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1141 Y= 0.0644 Z= -0.0418 Tot= 0.1375 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2270 YY= -114.3351 ZZ= -103.5582 XY= -0.2115 XZ= -0.3024 YZ= 0.5638 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8536 YY= -2.9616 ZZ= 7.8152 XY= -0.2115 XZ= -0.3024 YZ= 0.5638 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.4304 YYY= -34.6469 ZZZ= 48.6261 XYY= 30.2385 XXY= -11.2705 XXZ= 21.1803 XZZ= 26.4024 YZZ= -10.2298 YYZ= 19.2127 XYZ= 0.1747 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.8909 YYYY= -1300.6227 ZZZZ= -635.6677 XXXY= -117.5217 XXXZ= -41.7803 YYYX= -138.7447 YYYZ= 17.4885 ZZZX= -32.4766 ZZZY= 18.6865 XXYY= -734.0471 XXZZ= -583.5380 YYZZ= -327.3802 XXYZ= 8.2087 YYXZ= -10.8000 ZZXY= -33.8417 N-N= 7.907930177025D+02 E-N=-7.165640941907D+03 KE= 2.329886751596D+03 Exact polarizability: 123.092 -2.399 110.461 0.785 -1.202 84.626 Approx polarizability: 152.667 -8.947 156.798 0.677 -1.662 122.555 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.2366 -0.0010 0.0025 0.0037 1.0968 1.8066 Low frequencies --- 16.9421 55.9195 80.0644 Diagonal vibrational polarizability: 100.4573454 71.1146244 44.7301072 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 -- 16.9419 55.9195 80.0644 Red. masses -- 42.7088 41.0454 42.8384 Frc consts -- 0.0072 0.0756 0.1618 IR Inten -- 0.3969 0.0379 0.1240 Atom AN X Y Z X Y Z X Y Z 1 13 0.03 0.07 0.01 -0.01 0.02 -0.14 -0.10 0.15 -0.03 2 13 0.06 -0.03 0.00 -0.01 0.01 -0.01 0.25 -0.03 -0.01 3 17 -0.30 -0.35 0.06 -0.05 0.04 0.56 0.49 0.17 -0.12 4 17 0.52 -0.17 -0.05 0.02 -0.01 -0.47 0.35 -0.05 0.06 5 35 -0.02 0.26 -0.01 0.09 -0.08 -0.07 0.13 -0.10 0.09 6 17 -0.03 0.38 -0.02 -0.09 0.11 -0.09 0.10 -0.02 -0.11 7 17 0.37 -0.02 0.10 0.01 -0.01 -0.52 -0.46 0.25 -0.06 8 35 -0.26 -0.20 -0.04 -0.04 0.02 0.35 -0.39 -0.10 0.02 4 5 6 A A A Frequencies -- 92.1227 106.7742 109.6239 Red. masses -- 45.0306 36.5846 43.3348 Frc consts -- 0.2252 0.2457 0.3068 IR Inten -- 0.5548 0.0157 5.1468 Atom AN X Y Z X Y Z X Y Z 1 13 -0.01 -0.13 0.13 -0.02 -0.32 0.00 0.04 -0.04 -0.27 2 13 0.06 -0.07 0.02 -0.06 0.35 -0.02 0.02 -0.02 -0.14 3 17 0.18 0.07 0.33 -0.27 0.17 -0.07 -0.02 -0.01 0.37 4 17 0.08 -0.09 -0.49 0.47 0.21 0.07 -0.06 0.01 0.26 5 35 -0.16 0.39 0.12 -0.04 -0.03 0.03 0.10 0.11 -0.40 6 17 0.15 -0.46 0.10 -0.09 0.18 -0.06 0.00 -0.14 -0.31 7 17 -0.25 -0.07 0.09 -0.48 -0.20 -0.06 -0.20 0.08 0.57 8 35 0.07 -0.08 -0.18 0.23 -0.14 0.03 0.00 -0.07 0.14 7 8 9 A A A Frequencies -- 121.0905 148.8994 154.3892 Red. masses -- 41.4726 35.4162 36.7685 Frc consts -- 0.3583 0.4626 0.5164 IR Inten -- 7.5800 5.2074 6.2734 Atom AN X Y Z X Y Z X Y Z 1 13 -0.22 -0.07 -0.01 0.21 0.14 0.40 0.03 -0.13 -0.02 2 13 -0.08 -0.07 -0.10 0.15 0.01 -0.39 0.05 -0.33 0.05 3 17 0.35 0.35 0.21 -0.05 -0.11 0.28 0.40 -0.06 -0.05 4 17 0.39 -0.20 0.25 -0.11 0.10 0.28 -0.29 -0.27 0.03 5 35 -0.34 -0.09 -0.07 -0.23 -0.07 -0.07 -0.05 0.16 0.00 6 17 -0.13 -0.02 -0.14 0.44 0.13 0.03 -0.19 0.62 -0.03 7 17 0.34 -0.24 -0.02 -0.09 0.20 -0.26 -0.22 -0.07 -0.04 8 35 0.02 0.18 -0.02 0.02 -0.12 -0.08 0.16 -0.10 0.03 10 11 12 A A A Frequencies -- 185.7299 211.0836 257.1815 Red. masses -- 35.9636 33.2910 39.7126 Frc consts -- 0.7309 0.8739 1.5476 IR Inten -- 0.9052 20.8662 9.6210 Atom AN X Y Z X Y Z X Y Z 1 13 -0.31 -0.21 0.02 -0.14 -0.07 0.63 -0.13 -0.21 0.10 2 13 0.38 0.06 -0.25 -0.23 -0.09 -0.53 0.18 0.06 0.42 3 17 0.02 -0.30 0.08 -0.06 0.17 -0.02 0.11 -0.15 -0.01 4 17 -0.15 0.26 0.04 0.01 -0.19 0.01 0.02 0.17 -0.03 5 35 0.05 0.04 0.22 0.29 0.07 -0.08 0.00 -0.01 -0.33 6 17 0.10 0.05 -0.47 -0.15 0.00 0.13 0.28 0.13 0.47 7 17 0.01 -0.37 0.03 -0.05 -0.17 -0.01 -0.13 -0.40 -0.03 8 35 -0.07 0.17 0.00 -0.05 0.07 -0.01 -0.15 0.17 -0.03 13 14 15 A A A Frequencies -- 289.0605 384.3431 423.9238 Red. masses -- 34.0578 29.9360 30.3841 Frc consts -- 1.6767 2.6054 3.2172 IR Inten -- 48.2203 153.2249 274.4835 Atom AN X Y Z X Y Z X Y Z 1 13 -0.04 -0.10 -0.29 -0.22 0.09 0.56 0.86 -0.12 0.15 2 13 -0.38 -0.08 0.07 -0.05 0.02 0.59 0.15 0.05 0.12 3 17 -0.22 0.28 0.01 -0.04 0.04 -0.05 -0.09 0.10 -0.02 4 17 -0.08 -0.34 0.05 -0.02 -0.06 -0.05 -0.04 -0.14 -0.01 5 35 0.07 0.03 0.11 0.02 -0.01 -0.10 -0.04 0.00 0.01 6 17 0.64 0.15 -0.12 0.07 -0.02 -0.48 -0.15 -0.03 -0.20 7 17 -0.05 -0.14 0.00 0.04 0.09 -0.05 -0.09 -0.19 0.01 8 35 -0.06 0.06 -0.01 0.06 -0.06 -0.02 -0.14 0.14 -0.01 16 17 18 A A A Frequencies -- 492.9562 574.6109 614.7222 Red. masses -- 29.9253 29.4092 29.1085 Frc consts -- 4.2846 5.7211 6.4808 IR Inten -- 107.1543 121.8294 197.0808 Atom AN X Y Z X Y Z X Y Z 1 13 -0.24 0.07 -0.05 0.04 0.85 -0.05 0.00 0.09 -0.01 2 13 0.75 0.17 -0.01 -0.03 -0.09 0.01 -0.20 0.83 -0.05 3 17 -0.29 0.29 -0.03 -0.01 0.02 0.00 0.24 -0.27 0.03 4 17 -0.13 -0.38 0.01 0.02 0.06 0.00 -0.09 -0.35 0.01 5 35 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 -0.01 0.00 6 17 -0.05 -0.01 0.12 0.00 -0.02 -0.02 0.00 -0.01 0.00 7 17 0.01 0.01 0.00 -0.13 -0.48 0.03 -0.01 -0.05 0.00 8 35 0.04 -0.04 0.00 0.06 -0.07 0.00 0.01 -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 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 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 -- 3251.283526707.439427579.44164 X 0.99971 0.02335 0.00576 Y -0.02326 0.99962 -0.01498 Z -0.00611 0.01484 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02664 0.01291 0.01143 Rotational constants (GHZ): 0.55509 0.26907 0.23811 Zero-point vibrational energy 25836.0 (Joules/Mol) 6.17495 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.38 80.46 115.19 132.54 153.62 (Kelvin) 157.72 174.22 214.23 222.13 267.22 303.70 370.03 415.89 552.98 609.93 709.25 826.74 884.45 Zero-point correction= 0.009840 (Hartree/Particle) Thermal correction to Energy= 0.022544 Thermal correction to Enthalpy= 0.023488 Thermal correction to Gibbs Free Energy= -0.034454 Sum of electronic and zero-point Energies= -2352.401267 Sum of electronic and thermal Energies= -2352.388563 Sum of electronic and thermal Enthalpies= -2352.387619 Sum of electronic and thermal Free Energies= -2352.445561 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.147 36.861 121.950 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.469 Vibrational 12.369 30.900 45.014 Vibration 1 0.593 1.986 6.964 Vibration 2 0.596 1.975 4.596 Vibration 3 0.600 1.963 3.889 Vibration 4 0.602 1.955 3.614 Vibration 5 0.606 1.944 3.327 Vibration 6 0.606 1.942 3.276 Vibration 7 0.609 1.932 3.083 Vibration 8 0.618 1.904 2.686 Vibration 9 0.620 1.898 2.617 Vibration 10 0.632 1.859 2.270 Vibration 11 0.643 1.824 2.034 Vibration 12 0.667 1.751 1.681 Vibration 13 0.686 1.694 1.479 Vibration 14 0.753 1.504 1.022 Vibration 15 0.786 1.418 0.879 Vibration 16 0.849 1.266 0.676 Vibration 17 0.931 1.086 0.495 Vibration 18 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.704173D+16 15.847679 36.490631 Total V=0 0.236560D+21 20.373941 46.912732 Vib (Bot) 0.590257D+01 0.771041 1.775387 Vib (Bot) 1 0.122281D+02 1.087358 2.503735 Vib (Bot) 2 0.369455D+01 0.567562 1.306859 Vib (Bot) 3 0.257220D+01 0.410305 0.944761 Vib (Bot) 4 0.223103D+01 0.348505 0.802462 Vib (Bot) 5 0.191947D+01 0.283182 0.652050 Vib (Bot) 6 0.186846D+01 0.271484 0.625116 Vib (Bot) 7 0.168722D+01 0.227170 0.523079 Vib (Bot) 8 0.136222D+01 0.134246 0.309113 Vib (Bot) 9 0.131168D+01 0.117826 0.271306 Vib (Bot) 10 0.107924D+01 0.033120 0.076261 Vib (Bot) 11 0.940527D+00 -0.026629 -0.061315 Vib (Bot) 12 0.756274D+00 -0.121321 -0.279351 Vib (Bot) 13 0.661907D+00 -0.179203 -0.412630 Vib (Bot) 14 0.468994D+00 -0.328833 -0.757165 Vib (Bot) 15 0.412955D+00 -0.384097 -0.884416 Vib (Bot) 16 0.335482D+00 -0.474331 -1.092188 Vib (Bot) 17 0.266622D+00 -0.574104 -1.321924 Vib (Bot) 18 0.239221D+00 -0.621200 -1.430366 Vib (V=0) 0.198291D+06 5.297302 12.197489 Vib (V=0) 1 0.127383D+02 1.105111 2.544613 Vib (V=0) 2 0.422823D+01 0.626159 1.441784 Vib (V=0) 3 0.312034D+01 0.494203 1.137944 Vib (V=0) 4 0.278637D+01 0.445039 1.024739 Vib (V=0) 5 0.248353D+01 0.395069 0.909679 Vib (V=0) 6 0.243421D+01 0.386357 0.889621 Vib (V=0) 7 0.225974D+01 0.354059 0.815251 Vib (V=0) 8 0.195108D+01 0.290275 0.668383 Vib (V=0) 9 0.190374D+01 0.279608 0.643822 Vib (V=0) 10 0.168944D+01 0.227743 0.524397 Vib (V=0) 11 0.156517D+01 0.194562 0.447996 Vib (V=0) 12 0.140662D+01 0.148175 0.341186 Vib (V=0) 13 0.132953D+01 0.123698 0.284826 Vib (V=0) 14 0.118553D+01 0.073914 0.170192 Vib (V=0) 15 0.114848D+01 0.060125 0.138443 Vib (V=0) 16 0.110212D+01 0.042229 0.097235 Vib (V=0) 17 0.106665D+01 0.028020 0.064519 Vib (V=0) 18 0.105428D+01 0.022956 0.052858 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460226D+07 6.662971 15.342057 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000002313 0.000001058 -0.000000261 2 13 -0.000001355 -0.000000430 -0.000004231 3 17 -0.000000112 0.000000771 0.000002142 4 17 -0.000000019 -0.000000190 0.000000372 5 35 0.000001058 -0.000000939 0.000000923 6 17 -0.000001608 0.000000726 0.000001472 7 17 -0.000000174 -0.000000513 0.000000663 8 35 -0.000000103 -0.000000482 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004231 RMS 0.000001325 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 --- 0.00049 0.00499 0.01061 0.01615 0.01626 Eigenvalues --- 0.01989 0.02354 0.02953 0.03581 0.05003 Eigenvalues --- 0.07035 0.11208 0.12338 0.17642 0.23747 Eigenvalues --- 0.28375 0.38245 0.42195 Angle between quadratic step and forces= 67.14 degrees. Linear search not attempted -- first point. TrRot= -0.000005 0.000001 0.000003 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.40852 0.00000 0.00000 0.00003 0.00003 2.40855 Y1 0.98563 0.00000 0.00000 0.00001 0.00001 0.98564 Z1 -0.36383 0.00000 0.00000 0.00003 0.00004 -0.36380 X2 -3.75305 0.00000 0.00000 -0.00002 -0.00002 -3.75308 Y2 -0.45034 0.00000 0.00000 -0.00002 -0.00001 -0.45035 Z2 -0.45770 0.00000 0.00000 -0.00008 -0.00008 -0.45778 X3 -6.40286 0.00000 0.00000 0.00004 0.00004 -6.40282 Y3 2.46742 0.00000 0.00000 0.00005 0.00006 2.46748 Z3 -0.78851 0.00000 0.00000 0.00000 0.00001 -0.78850 X4 -4.84287 0.00000 0.00000 -0.00008 -0.00009 -4.84296 Y4 -4.25159 0.00000 0.00000 0.00000 0.00001 -4.25158 Z4 -0.37737 0.00000 0.00000 0.00005 0.00005 -0.37732 X5 -0.77415 0.00000 0.00000 0.00002 0.00002 -0.77413 Y5 0.45445 0.00000 0.00000 -0.00009 -0.00008 0.45437 Z5 3.05117 0.00000 0.00000 -0.00002 -0.00001 3.05116 X6 -0.59169 0.00000 0.00000 0.00002 0.00001 -0.59168 Y6 0.10335 0.00000 0.00000 -0.00005 -0.00005 0.10331 Z6 -3.39205 0.00000 0.00000 0.00001 0.00001 -3.39204 X7 3.47504 0.00000 0.00000 -0.00006 -0.00006 3.47498 Y7 4.78730 0.00000 0.00000 0.00003 0.00003 4.78732 Z7 -0.63537 0.00000 0.00000 0.00001 0.00001 -0.63536 X8 5.33527 0.00000 0.00000 0.00008 0.00007 5.33535 Y8 -2.16214 0.00000 0.00000 0.00005 0.00004 -2.16209 Z8 -0.22357 0.00000 0.00000 -0.00003 -0.00002 -0.22359 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000087 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-2.724605D-10 Optimization completed. -- Stationary point found. 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THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 5 minutes 57.9 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 10 10:28:25 2015.