Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86787/Gau-13338.inp" -scrdir="/home/scan-user-1/run/86787/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13339. 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 28-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6385309.cx1b/rwf ------------------------------------------------------ # freq b3lyp/gen geom=connectivity gfinput pseudo=read ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------- Al2Cl4Br2 C1 Frequency ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.98567 -0.23819 -0.24154 Al -1.27535 0.5217 -0.19308 Cl 3.38872 1.3051 -0.41814 Cl 0.3133 0.05387 -1.79485 Br 0.40979 0.24205 1.61447 Cl 2.56278 -2.24976 -0.19881 Cl -1.84028 2.53283 -0.3372 Br -2.82267 -1.14491 -0.11781 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 1.985665 -0.238194 -0.241537 2 13 0 -1.275350 0.521696 -0.193080 3 17 0 3.388717 1.305104 -0.418143 4 17 0 0.313302 0.053869 -1.794854 5 35 0 0.409786 0.242047 1.614465 6 17 0 2.562777 -2.249759 -0.198805 7 17 0 -1.840280 2.532826 -0.337195 8 35 0 -2.822668 -1.144910 -0.117809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348731 0.000000 3 Cl 2.093206 4.734755 0.000000 4 Cl 2.301063 2.303987 3.594315 0.000000 5 Br 2.481687 2.486987 3.759736 3.415871 0.000000 6 Cl 2.093150 4.734154 3.656137 3.593635 3.759311 7 Cl 4.724993 2.093934 5.371803 3.592758 3.757585 8 Br 4.894641 2.275398 6.683867 3.752847 3.920865 6 7 8 6 Cl 0.000000 7 Cl 6.502244 0.000000 8 Br 5.498206 3.812999 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 1.985665 -0.238194 -0.241537 2 13 0 -1.275350 0.521696 -0.193080 3 17 0 3.388717 1.305104 -0.418143 4 17 0 0.313302 0.053869 -1.794854 5 35 0 0.409786 0.242047 1.614465 6 17 0 2.562777 -2.249759 -0.198805 7 17 0 -1.840280 2.532826 -0.337195 8 35 0 -2.822668 -1.144910 -0.117809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550825 0.2690643 0.2381013 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 790.7709199282 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= 5.79D-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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41109920 A.U. after 12 cycles NFock= 12 Conv=0.68D-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=31161980. 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 2.94D+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 6.64D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.23D-03 1.16D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 5.38D-06 4.37D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.03D-08 1.63D-05. 5 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.32D-11 5.48D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.67D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 151 with 27 vectors. Isotropic polarizability for W= 0.000000 106.04 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 -- -101.59191-101.53758-101.53700-101.53692 -56.16144 Alpha occ. eigenvalues -- -56.16102 -9.52758 -9.47135 -9.47076 -9.47070 Alpha occ. eigenvalues -- -7.28570 -7.28461 -7.28124 -7.23099 -7.23040 Alpha occ. eigenvalues -- -7.23033 -7.22630 -7.22609 -7.22571 -7.22565 Alpha occ. eigenvalues -- -7.22551 -7.22545 -4.25047 -4.24899 -2.80440 Alpha occ. eigenvalues -- -2.80364 -2.80317 -2.80227 -2.80180 -2.80022 Alpha occ. eigenvalues -- -0.90096 -0.84310 -0.83847 -0.83112 -0.82860 Alpha occ. eigenvalues -- -0.77981 -0.50586 -0.49653 -0.44594 -0.43210 Alpha occ. eigenvalues -- -0.42666 -0.40577 -0.39821 -0.39197 -0.38530 Alpha occ. eigenvalues -- -0.36606 -0.35879 -0.35618 -0.35058 -0.34869 Alpha occ. eigenvalues -- -0.34400 -0.33874 -0.32227 -0.31891 Alpha virt. eigenvalues -- -0.06717 -0.05430 -0.03101 0.01311 0.01850 Alpha virt. eigenvalues -- 0.02905 0.02972 0.04918 0.08646 0.11697 Alpha virt. eigenvalues -- 0.13433 0.14708 0.15642 0.17581 0.18227 Alpha virt. eigenvalues -- 0.20599 0.29671 0.32488 0.33232 0.33576 Alpha virt. eigenvalues -- 0.33712 0.34489 0.36731 0.39391 0.39705 Alpha virt. eigenvalues -- 0.43016 0.43562 0.44019 0.46711 0.47135 Alpha virt. eigenvalues -- 0.49447 0.50941 0.51692 0.53549 0.53893 Alpha virt. eigenvalues -- 0.56053 0.57060 0.58872 0.59656 0.60952 Alpha virt. eigenvalues -- 0.61464 0.62797 0.64015 0.64575 0.65286 Alpha virt. eigenvalues -- 0.66666 0.68786 0.74487 0.81041 0.82828 Alpha virt. eigenvalues -- 0.83895 0.85063 0.85188 0.85421 0.85519 Alpha virt. eigenvalues -- 0.85962 0.87228 0.91792 0.92500 0.93952 Alpha virt. eigenvalues -- 0.96243 0.97545 1.00933 1.05245 1.09466 Alpha virt. eigenvalues -- 1.23090 1.24797 1.27596 19.27190 19.58399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287409 -0.041130 0.418308 0.196605 0.220414 0.417678 2 Al -0.041130 11.308396 -0.004090 0.191267 0.216642 -0.004019 3 Cl 0.418308 -0.004090 16.823362 -0.018345 -0.017769 -0.017326 4 Cl 0.196605 0.191267 -0.018345 16.897293 -0.048834 -0.018467 5 Br 0.220414 0.216642 -0.017769 -0.048834 6.802699 -0.017867 6 Cl 0.417678 -0.004019 -0.017326 -0.018467 -0.017867 16.823208 7 Cl -0.004822 0.413597 0.000043 -0.018448 -0.017838 -0.000002 8 Br -0.002383 0.443795 -0.000002 -0.018336 -0.017938 0.000020 7 8 1 Al -0.004822 -0.002383 2 Al 0.413597 0.443795 3 Cl 0.000043 -0.000002 4 Cl -0.018448 -0.018336 5 Br -0.017838 -0.017938 6 Cl -0.000002 0.000020 7 Cl 16.828965 -0.017223 8 Br -0.017223 6.761609 Mulliken charges: 1 1 Al 0.507921 2 Al 0.475543 3 Cl -0.184181 4 Cl -0.162734 5 Br -0.119509 6 Cl -0.183226 7 Cl -0.184272 8 Br -0.149542 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507921 2 Al 0.475543 3 Cl -0.184181 4 Cl -0.162734 5 Br -0.119509 6 Cl -0.183226 7 Cl -0.184272 8 Br -0.149542 APT charges: 1 1 Al 1.845822 2 Al 1.824564 3 Cl -0.582405 4 Cl -0.721419 5 Br -0.673147 6 Cl -0.578911 7 Cl -0.589855 8 Br -0.524649 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.845822 2 Al 1.824564 3 Cl -0.582405 4 Cl -0.721419 5 Br -0.673147 6 Cl -0.578911 7 Cl -0.589855 8 Br -0.524649 Electronic spatial extent (au): = 3152.9743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1008 Y= 0.0696 Z= -0.0403 Tot= 0.1289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2358 YY= -114.3272 ZZ= -103.5618 XY= 0.2088 XZ= 0.3116 YZ= 0.5656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8608 YY= -2.9523 ZZ= 7.8131 XY= 0.2088 XZ= 0.3116 YZ= 0.5656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.5253 YYY= -34.5801 ZZZ= 48.6414 XYY= -30.2698 XXY= -11.2529 XXZ= 21.1981 XZZ= -26.4124 YZZ= -10.2194 YYZ= 19.2144 XYZ= -0.1706 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3052.4480 YYYY= -1300.4300 ZZZZ= -635.6818 XXXY= 117.5647 XXXZ= 41.7799 YYYX= 138.7769 YYYZ= 17.5535 ZZZX= 32.4464 ZZZY= 18.7654 XXYY= -734.0897 XXZZ= -583.6093 YYZZ= -327.3501 XXYZ= 8.2446 YYXZ= 10.7667 ZZXY= 33.8620 N-N= 7.907709199282D+02 E-N=-7.165598261976D+03 KE= 2.329886926703D+03 Exact polarizability: 123.065 2.388 110.440 -0.786 -1.203 84.618 Approx polarizability: 152.659 8.927 156.792 -0.695 -1.660 122.548 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 --- -2.1021 -0.0031 -0.0031 -0.0030 1.2931 3.2252 Low frequencies --- 17.1966 55.9270 80.0503 Diagonal vibrational polarizability: 100.3705299 70.1959613 44.6998571 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 -- 17.1956 55.9265 80.0502 Red. masses -- 42.7408 41.0780 42.8202 Frc consts -- 0.0074 0.0757 0.1617 IR Inten -- 0.3976 0.0394 0.1271 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 0.03 0.00 0.01 0.01 -0.01 0.25 0.03 0.01 2 13 0.03 -0.07 -0.02 0.01 0.02 -0.14 -0.10 -0.15 0.03 3 17 -0.30 0.35 -0.05 0.05 0.03 0.56 0.49 -0.17 0.12 4 17 -0.03 -0.38 0.02 0.09 0.11 -0.09 0.10 0.02 0.11 5 35 -0.02 -0.26 0.01 -0.09 -0.08 -0.07 0.13 0.10 -0.09 6 17 0.52 0.17 0.04 -0.03 -0.01 -0.47 0.35 0.05 -0.06 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 -- 92.2020 106.8426 109.5751 Red. masses -- 44.9776 36.5724 43.3469 Frc consts -- 0.2253 0.2460 0.3066 IR Inten -- 0.5469 0.0151 5.1419 Atom AN X Y Z X Y Z X Y Z 1 13 -0.06 -0.07 0.02 0.06 0.35 -0.02 0.02 0.02 0.14 2 13 0.01 -0.13 0.13 0.01 -0.32 0.00 0.03 0.04 0.27 3 17 -0.18 0.07 0.33 0.27 0.17 -0.07 -0.02 0.01 -0.37 4 17 -0.15 -0.46 0.10 0.09 0.18 -0.06 0.00 0.14 0.31 5 35 0.16 0.39 0.11 0.04 -0.03 0.03 0.10 -0.11 0.40 6 17 -0.08 -0.09 -0.49 -0.47 0.21 0.07 -0.06 -0.01 -0.26 7 17 0.25 -0.07 0.08 0.48 -0.20 -0.06 -0.19 -0.08 -0.57 8 35 -0.07 -0.08 -0.18 -0.23 -0.14 0.03 0.00 0.06 -0.14 7 8 9 A A A Frequencies -- 121.1873 148.9258 154.3230 Red. masses -- 41.4588 35.4406 36.7681 Frc consts -- 0.3587 0.4631 0.5159 IR Inten -- 7.5543 5.1546 6.2839 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.07 -0.10 0.15 -0.01 0.39 -0.05 -0.33 0.06 2 13 0.22 -0.07 -0.01 0.22 -0.14 -0.40 -0.03 -0.13 -0.02 3 17 -0.35 0.36 0.21 -0.05 0.11 -0.28 -0.40 -0.06 -0.05 4 17 0.13 -0.02 -0.14 0.44 -0.13 -0.03 0.19 0.62 -0.03 5 35 0.34 -0.09 -0.07 -0.23 0.07 0.08 0.05 0.16 0.00 6 17 -0.39 -0.20 0.25 -0.11 -0.10 -0.28 0.29 -0.27 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 -- 185.8054 211.0474 257.2629 Red. masses -- 35.9372 33.3109 39.6892 Frc consts -- 0.7310 0.8742 1.5477 IR Inten -- 0.8956 20.8325 9.5296 Atom AN X Y Z X Y Z X Y Z 1 13 0.39 -0.06 0.25 0.23 -0.09 -0.53 -0.18 0.06 0.42 2 13 -0.30 0.21 -0.02 0.14 -0.07 0.63 0.13 -0.21 0.10 3 17 0.02 0.30 -0.08 0.06 0.17 -0.02 -0.11 -0.15 -0.01 4 17 0.10 -0.05 0.47 0.15 0.00 0.13 -0.28 0.13 0.47 5 35 0.05 -0.04 -0.22 -0.29 0.07 -0.08 0.00 -0.01 -0.33 6 17 -0.15 -0.26 -0.04 -0.01 -0.19 0.01 -0.02 0.17 -0.03 7 17 0.01 0.36 -0.03 0.05 -0.18 -0.01 0.13 -0.40 -0.03 8 35 -0.07 -0.16 0.00 0.05 0.07 -0.01 0.15 0.17 -0.03 13 14 15 A A A Frequencies -- 288.7794 384.3298 423.8679 Red. masses -- 34.0653 29.9344 30.3909 Frc consts -- 1.6738 2.6051 3.2170 IR Inten -- 48.5154 153.4072 274.4565 Atom AN X Y Z X Y Z X Y Z 1 13 -0.38 0.08 -0.06 0.05 0.02 0.59 0.15 -0.05 -0.12 2 13 -0.04 0.10 0.30 0.22 0.08 0.56 0.86 0.12 -0.15 3 17 -0.22 -0.28 -0.01 0.04 0.04 -0.05 -0.09 -0.10 0.02 4 17 0.64 -0.15 0.12 -0.07 -0.02 -0.48 -0.15 0.03 0.20 5 35 0.07 -0.03 -0.11 -0.02 -0.01 -0.10 -0.04 0.00 -0.01 6 17 -0.08 0.35 -0.05 0.02 -0.06 -0.05 -0.04 0.14 0.01 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 -- 492.7883 574.7569 614.0357 Red. masses -- 29.9224 29.4083 29.1097 Frc consts -- 4.2812 5.7239 6.4666 IR Inten -- 106.9525 121.2423 197.7517 Atom AN X Y Z X Y Z X Y Z 1 13 0.75 -0.17 0.01 0.03 -0.10 0.01 0.19 0.83 -0.05 2 13 -0.24 -0.07 0.05 -0.04 0.85 -0.05 0.00 0.09 -0.01 3 17 -0.29 -0.29 0.03 0.01 0.02 0.00 -0.24 -0.27 0.03 4 17 -0.05 0.01 -0.12 0.00 -0.02 -0.02 0.00 -0.01 0.00 5 35 -0.01 0.01 0.03 0.00 -0.01 0.01 0.00 -0.01 0.00 6 17 -0.13 0.38 -0.01 -0.02 0.06 0.00 0.09 -0.35 0.01 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 -- 3251.302616707.471747579.72023 X 0.99971 -0.02336 -0.00575 Y 0.02327 0.99962 -0.01504 Z 0.00610 0.01490 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): 0.55508 0.26906 0.23810 Zero-point vibrational energy 25832.8 (Joules/Mol) 6.17418 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.74 80.47 115.17 132.66 153.72 (Kelvin) 157.65 174.36 214.27 222.04 267.33 303.65 370.14 415.49 552.96 609.85 709.01 826.95 883.46 Zero-point correction= 0.009839 (Hartree/Particle) Thermal correction to Energy= 0.022543 Thermal correction to Enthalpy= 0.023487 Thermal correction to Gibbs Free Energy= -0.034441 Sum of electronic and zero-point Energies= -2352.401260 Sum of electronic and thermal Energies= -2352.388557 Sum of electronic and thermal Enthalpies= -2352.387612 Sum of electronic and thermal Free Energies= -2352.445540 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.146 36.863 121.919 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.469 Vibrational 12.368 30.902 44.984 Vibration 1 0.593 1.986 6.934 Vibration 2 0.596 1.975 4.596 Vibration 3 0.600 1.963 3.890 Vibration 4 0.602 1.955 3.613 Vibration 5 0.606 1.944 3.325 Vibration 6 0.606 1.942 3.276 Vibration 7 0.609 1.932 3.081 Vibration 8 0.618 1.904 2.686 Vibration 9 0.620 1.898 2.618 Vibration 10 0.632 1.859 2.269 Vibration 11 0.643 1.824 2.035 Vibration 12 0.667 1.751 1.680 Vibration 13 0.685 1.695 1.481 Vibration 14 0.753 1.504 1.022 Vibration 15 0.786 1.418 0.879 Vibration 16 0.848 1.266 0.676 Vibration 17 0.931 1.086 0.495 Vibration 18 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.694549D+16 15.841703 36.476870 Total V=0 0.233025D+21 20.367403 46.897679 Vib (Bot) 0.582176D+01 0.765054 1.761603 Vib (Bot) 1 0.120476D+02 1.080899 2.488863 Vib (Bot) 2 0.369409D+01 0.567507 1.306734 Vib (Bot) 3 0.257266D+01 0.410382 0.944940 Vib (Bot) 4 0.222908D+01 0.348125 0.801587 Vib (Bot) 5 0.191822D+01 0.282898 0.651396 Vib (Bot) 6 0.186931D+01 0.271682 0.625572 Vib (Bot) 7 0.168583D+01 0.226813 0.522257 Vib (Bot) 8 0.136196D+01 0.134166 0.308928 Vib (Bot) 9 0.131226D+01 0.118021 0.271754 Vib (Bot) 10 0.107878D+01 0.032932 0.075828 Vib (Bot) 11 0.940702D+00 -0.026548 -0.061129 Vib (Bot) 12 0.756005D+00 -0.121475 -0.279707 Vib (Bot) 13 0.662653D+00 -0.178714 -0.411504 Vib (Bot) 14 0.469015D+00 -0.328814 -0.757121 Vib (Bot) 15 0.413027D+00 -0.384021 -0.884241 Vib (Bot) 16 0.335645D+00 -0.474119 -1.091700 Vib (Bot) 17 0.266515D+00 -0.574278 -1.322323 Vib (Bot) 18 0.239661D+00 -0.620403 -1.428530 Vib (V=0) 0.195323D+06 5.290754 12.182412 Vib (V=0) 1 0.125579D+02 1.098918 2.530353 Vib (V=0) 2 0.422777D+01 0.626112 1.441675 Vib (V=0) 3 0.312080D+01 0.494266 1.138088 Vib (V=0) 4 0.278447D+01 0.444742 1.024056 Vib (V=0) 5 0.248231D+01 0.394856 0.909190 Vib (V=0) 6 0.243503D+01 0.386504 0.889959 Vib (V=0) 7 0.225841D+01 0.353803 0.814663 Vib (V=0) 8 0.195084D+01 0.290223 0.668262 Vib (V=0) 9 0.190429D+01 0.279734 0.644111 Vib (V=0) 10 0.168902D+01 0.227634 0.524146 Vib (V=0) 11 0.156533D+01 0.194605 0.448094 Vib (V=0) 12 0.140639D+01 0.148106 0.341026 Vib (V=0) 13 0.133013D+01 0.123893 0.285273 Vib (V=0) 14 0.118555D+01 0.073919 0.170204 Vib (V=0) 15 0.114853D+01 0.060142 0.138483 Vib (V=0) 16 0.110221D+01 0.042265 0.097318 Vib (V=0) 17 0.106660D+01 0.028000 0.064472 Vib (V=0) 18 0.105447D+01 0.023034 0.053039 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460237D+07 6.662981 15.342081 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000126458 -0.000037153 -0.000065099 2 13 0.000175303 -0.000069245 -0.000015148 3 17 -0.000058030 -0.000047224 0.000025835 4 17 -0.000076609 0.000030486 0.000058834 5 35 -0.000073655 0.000007932 -0.000002773 6 17 -0.000033460 0.000068892 0.000008409 7 17 -0.000021288 0.000090224 -0.000009218 8 35 -0.000038718 -0.000043911 -0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175303 RMS 0.000063714 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 --- 0.00051 0.00499 0.01061 0.01616 0.01625 Eigenvalues --- 0.01989 0.02359 0.02954 0.03580 0.05001 Eigenvalues --- 0.07035 0.11186 0.12345 0.17639 0.23748 Eigenvalues --- 0.28357 0.38266 0.42104 Angle between quadratic step and forces= 52.15 degrees. Linear search not attempted -- first point. TrRot= -0.000016 0.000043 -0.000017 -0.000002 -0.000006 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.75236 0.00013 0.00000 0.00043 0.00042 3.75278 Y1 -0.45012 -0.00004 0.00000 -0.00025 -0.00022 -0.45034 Z1 -0.45644 -0.00007 0.00000 -0.00096 -0.00095 -0.45739 X2 -2.41006 0.00018 0.00000 0.00118 0.00117 -2.40889 Y2 0.98586 -0.00007 0.00000 -0.00030 -0.00025 0.98562 Z2 -0.36487 -0.00002 0.00000 0.00040 0.00036 -0.36450 X3 6.40375 -0.00006 0.00000 -0.00103 -0.00103 6.40271 Y3 2.46629 -0.00005 0.00000 0.00056 0.00058 2.46687 Z3 -0.79018 0.00003 0.00000 0.00062 0.00064 -0.78953 X4 0.59205 -0.00008 0.00000 -0.00064 -0.00064 0.59142 Y4 0.10180 0.00003 0.00000 0.00009 0.00013 0.10193 Z4 -3.39178 0.00006 0.00000 0.00012 0.00010 -3.39168 X5 0.77438 -0.00007 0.00000 -0.00054 -0.00058 0.77381 Y5 0.45740 0.00001 0.00000 -0.00054 -0.00050 0.45690 Z5 3.05090 0.00000 0.00000 -0.00001 -0.00002 3.05088 X6 4.84295 -0.00003 0.00000 -0.00041 -0.00043 4.84251 Y6 -4.25143 0.00007 0.00000 0.00009 0.00012 -4.25131 Z6 -0.37569 0.00001 0.00000 0.00008 0.00009 -0.37559 X7 -3.47763 -0.00002 0.00000 0.00086 0.00086 -3.47676 Y7 4.78635 0.00009 0.00000 0.00020 0.00026 4.78660 Z7 -0.63721 -0.00001 0.00000 -0.00063 -0.00067 -0.63787 X8 -5.33407 -0.00004 0.00000 0.00025 0.00023 -5.33384 Y8 -2.16357 -0.00004 0.00000 -0.00019 -0.00013 -2.16369 Z8 -0.22263 0.00000 0.00000 0.00048 0.00043 -0.22219 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001173 0.001800 YES RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-2.589004D-07 Optimization completed. -- Stationary point found. 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0064407,0.00243851,-0.00296301,-0.00329618,0.00678453\\-0.00012646,0.0 0003715,0.00006510,-0.00017530,0.00006925,0.00001515,0.00005803,0.0000 4722,-0.00002583,0.00007661,-0.00003049,-0.00005883,0.00007366,-0.0000 0793,0.00000277,0.00003346,-0.00006889,-0.00000841,0.00002129,-0.00009 022,0.00000922,0.00003872,0.00004391,0.00000084\\\@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 3 minutes 30.2 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 13:47:41 2014.