Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89162/Gau-4450.inp" -scrdir="/home/scan-user-1/run/89162/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4451. 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 4-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6634996.cx1b/rwf ------------------------------------------------------- # freq rb3lyp/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=-5,116=1,140=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; ------------------- Al2Br2Cl4_CN_3_freq ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 3.38802 1.3052 0.41739 Cl 2.56198 -2.25039 0.19883 Cl -1.83933 2.53315 0.3377 Br 0.40929 0.24231 -1.61438 Al -1.27451 0.52191 0.19288 Al 1.98542 -0.23861 0.24204 Br -2.82189 -1.14506 0.11757 Cl 0.31282 0.05401 1.79517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.388016 1.305196 0.417392 2 17 0 2.561979 -2.250386 0.198826 3 17 0 -1.839332 2.533147 0.337698 4 35 0 0.409291 0.242312 -1.614384 5 13 0 -1.274511 0.521906 0.192881 6 13 0 1.985420 -0.238606 0.242043 7 35 0 -2.821891 -1.145064 0.117572 8 17 0 0.312818 0.054010 1.795168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.656812 0.000000 3 Cl 5.370231 6.501770 0.000000 4 Br 3.759074 3.759700 3.756974 0.000000 5 Al 4.733192 4.733317 2.094060 2.485874 0.000000 6 Al 2.093167 2.093215 4.724456 2.482294 3.347826 7 Br 6.682560 5.496762 3.813543 3.919824 2.275707 8 Cl 3.594520 3.594061 3.591948 3.416111 2.303446 6 7 8 6 Al 0.000000 7 Br 4.893607 0.000000 8 Cl 2.301178 3.752133 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 17 0 -3.388016 1.305196 -0.417392 2 17 0 -2.561979 -2.250386 -0.198826 3 17 0 1.839332 2.533147 -0.337698 4 35 0 -0.409291 0.242312 1.614384 5 13 0 1.274511 0.521906 -0.192881 6 13 0 -1.985420 -0.238606 -0.242043 7 35 0 2.821891 -1.145064 -0.117572 8 17 0 -0.312818 0.054010 -1.795168 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549469 0.2691925 0.2381788 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 13 No pseudopotential on this center. 6 13 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+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 **** 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.1398310000D+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 **** 6 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 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 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 790.8165214267 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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=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) = -2352.41109934 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 2.95D+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 6.95D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.43D-01 6.66D-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= 5.39D-06 4.36D-04. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.03D-08 1.63D-05. 3 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.43D-11 5.65D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.91D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 148 with 27 vectors. Isotropic polarizability for W= 0.000000 106.03 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 -- -101.59194-101.53751-101.53706-101.53700 -56.16136 Alpha occ. eigenvalues -- -56.16111 -9.52762 -9.47128 -9.47082 -9.47078 Alpha occ. eigenvalues -- -7.28574 -7.28465 -7.28128 -7.23092 -7.23046 Alpha occ. eigenvalues -- -7.23041 -7.22623 -7.22602 -7.22578 -7.22573 Alpha occ. eigenvalues -- -7.22558 -7.22553 -4.25039 -4.24907 -2.80432 Alpha occ. eigenvalues -- -2.80357 -2.80325 -2.80235 -2.80173 -2.80031 Alpha occ. eigenvalues -- -0.90101 -0.84315 -0.83842 -0.83120 -0.82862 Alpha occ. eigenvalues -- -0.77970 -0.50588 -0.49658 -0.44597 -0.43211 Alpha occ. eigenvalues -- -0.42671 -0.40576 -0.39825 -0.39203 -0.38528 Alpha occ. eigenvalues -- -0.36606 -0.35883 -0.35621 -0.35053 -0.34868 Alpha occ. eigenvalues -- -0.34404 -0.33881 -0.32218 -0.31883 Alpha virt. eigenvalues -- -0.06707 -0.05434 -0.03098 0.01313 0.01838 Alpha virt. eigenvalues -- 0.02905 0.02974 0.04922 0.08647 0.11694 Alpha virt. eigenvalues -- 0.13433 0.14710 0.15639 0.17578 0.18225 Alpha virt. eigenvalues -- 0.20600 0.29663 0.32483 0.33237 0.33571 Alpha virt. eigenvalues -- 0.33706 0.34490 0.36735 0.39391 0.39704 Alpha virt. eigenvalues -- 0.43020 0.43558 0.44019 0.46705 0.47133 Alpha virt. eigenvalues -- 0.49449 0.50944 0.51701 0.53546 0.53895 Alpha virt. eigenvalues -- 0.56052 0.57060 0.58869 0.59654 0.60949 Alpha virt. eigenvalues -- 0.61455 0.62794 0.64017 0.64566 0.65289 Alpha virt. eigenvalues -- 0.66670 0.68795 0.74483 0.81037 0.82830 Alpha virt. eigenvalues -- 0.83894 0.85057 0.85181 0.85418 0.85526 Alpha virt. eigenvalues -- 0.85963 0.87225 0.91795 0.92483 0.93956 Alpha virt. eigenvalues -- 0.96246 0.97541 1.00924 1.05252 1.09472 Alpha virt. eigenvalues -- 1.23087 1.24800 1.27582 19.27199 19.58475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.823241 -0.017289 0.000043 -0.017803 -0.004093 0.418312 2 Cl -0.017289 16.823098 -0.000002 -0.017854 -0.004023 0.417649 3 Cl 0.000043 -0.000002 16.829195 -0.017857 0.413584 -0.004828 4 Br -0.017803 -0.017854 -0.017857 6.802399 0.216905 0.220243 5 Al -0.004093 -0.004023 0.413584 0.216905 11.308562 -0.041189 6 Al 0.418312 0.417649 -0.004828 0.220243 -0.041189 11.287525 7 Br -0.000002 0.000020 -0.017204 -0.017982 0.443714 -0.002378 8 Cl -0.018338 -0.018449 -0.018482 -0.048801 0.191356 0.196612 7 8 1 Cl -0.000002 -0.018338 2 Cl 0.000020 -0.018449 3 Cl -0.017204 -0.018482 4 Br -0.017982 -0.048801 5 Al 0.443714 0.191356 6 Al -0.002378 0.196612 7 Br 6.762056 -0.018368 8 Cl -0.018368 16.896930 Mulliken charges: 1 1 Cl -0.184071 2 Cl -0.183151 3 Cl -0.184449 4 Br -0.119250 5 Al 0.475183 6 Al 0.508054 7 Br -0.149857 8 Cl -0.162460 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.184071 2 Cl -0.183151 3 Cl -0.184449 4 Br -0.119250 5 Al 0.475183 6 Al 0.508054 7 Br -0.149857 8 Cl -0.162460 APT charges: 1 1 Cl -0.582305 2 Cl -0.578800 3 Cl -0.589935 4 Br -0.673022 5 Al 1.824296 6 Al 1.845862 7 Br -0.524782 8 Cl -0.721313 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.582305 2 Cl -0.578800 3 Cl -0.589935 4 Br -0.673022 5 Al 1.824296 6 Al 1.845862 7 Br -0.524782 8 Cl -0.721313 Electronic spatial extent (au): = 3152.3060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1124 Y= 0.0679 Z= -0.0417 Tot= 0.1378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2301 YY= -114.3319 ZZ= -103.5557 XY= -0.2040 XZ= -0.3030 YZ= 0.5676 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8575 YY= -2.9593 ZZ= 7.8169 XY= -0.2040 XZ= -0.3030 YZ= 0.5676 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.4153 YYY= -34.5925 ZZZ= 48.6459 XYY= 30.2353 XXY= -11.2474 XXZ= 21.1850 XZZ= 26.3911 YZZ= -10.2191 YYZ= 19.2216 XYZ= 0.1741 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3050.7294 YYYY= -1300.8951 ZZZZ= -635.6690 XXXY= -117.5120 XXXZ= -41.6758 YYYX= -138.7862 YYYZ= 17.5587 ZZZX= -32.3903 ZZZY= 18.7754 XXYY= -733.8834 XXZZ= -583.3436 YYZZ= -327.4298 XXYZ= 8.2513 YYXZ= -10.7497 ZZXY= -33.8547 N-N= 7.908165214267D+02 E-N=-7.165687913980D+03 KE= 2.329887053831D+03 Exact polarizability: 123.024 -2.389 110.460 0.780 -1.203 84.621 Approx polarizability: 152.607 -8.930 156.828 0.681 -1.661 122.554 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 --- -2.4136 -0.0026 -0.0011 0.0027 1.6792 3.3814 Low frequencies --- 17.2787 56.0049 80.0479 Diagonal vibrational polarizability: 100.2687389 69.7947659 44.6736716 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 -- 17.2777 56.0044 80.0478 Red. masses -- 42.7396 41.0693 42.8172 Frc consts -- 0.0075 0.0759 0.1616 IR Inten -- 0.3966 0.0395 0.1276 Atom AN X Y Z X Y Z X Y Z 1 17 -0.30 -0.35 0.05 -0.05 0.03 0.56 0.49 0.17 -0.12 2 17 0.52 -0.17 -0.04 0.02 -0.01 -0.47 0.35 -0.05 0.06 3 17 0.37 -0.02 0.10 0.01 -0.01 -0.52 -0.46 0.25 -0.06 4 35 -0.02 0.26 -0.01 0.09 -0.08 -0.07 0.13 -0.10 0.09 5 13 0.03 0.07 0.02 -0.01 0.02 -0.14 -0.10 0.15 -0.03 6 13 0.06 -0.03 0.00 -0.01 0.01 -0.01 0.25 -0.03 -0.01 7 35 -0.26 -0.20 -0.04 -0.04 0.02 0.35 -0.39 -0.10 0.02 8 17 -0.03 0.38 -0.02 -0.09 0.11 -0.09 0.10 -0.02 -0.11 4 5 6 A A A Frequencies -- 92.2398 106.8550 109.6408 Red. masses -- 44.9910 36.5729 43.3386 Frc consts -- 0.2255 0.2460 0.3070 IR Inten -- 0.5463 0.0155 5.1532 Atom AN X Y Z X Y Z X Y Z 1 17 -0.18 -0.07 -0.33 0.27 -0.17 0.07 -0.02 -0.01 0.37 2 17 -0.08 0.09 0.49 -0.47 -0.21 -0.08 -0.06 0.01 0.26 3 17 0.25 0.07 -0.09 0.48 0.20 0.06 -0.19 0.08 0.57 4 35 0.16 -0.39 -0.11 0.04 0.03 -0.03 0.10 0.11 -0.40 5 13 0.01 0.13 -0.13 0.01 0.32 0.00 0.03 -0.04 -0.27 6 13 -0.06 0.07 -0.02 0.06 -0.35 0.02 0.02 -0.03 -0.13 7 35 -0.07 0.08 0.18 -0.23 0.14 -0.03 0.00 -0.06 0.14 8 17 -0.15 0.46 -0.10 0.09 -0.18 0.06 0.00 -0.14 -0.31 7 8 9 A A A Frequencies -- 121.1755 148.9387 154.3327 Red. masses -- 41.4686 35.4444 36.7727 Frc consts -- 0.3588 0.4632 0.5161 IR Inten -- 7.5460 5.1536 6.2794 Atom AN X Y Z X Y Z X Y Z 1 17 0.35 0.36 0.21 -0.05 -0.11 0.28 0.40 -0.06 -0.05 2 17 0.39 -0.20 0.25 -0.11 0.10 0.28 -0.29 -0.27 0.03 3 17 0.34 -0.24 -0.02 -0.09 0.20 -0.26 -0.22 -0.07 -0.04 4 35 -0.34 -0.09 -0.07 -0.23 -0.07 -0.08 -0.05 0.16 0.00 5 13 -0.22 -0.07 -0.01 0.21 0.14 0.40 0.03 -0.13 -0.02 6 13 -0.08 -0.07 -0.10 0.15 0.01 -0.39 0.05 -0.33 0.05 7 35 0.02 0.18 -0.02 0.02 -0.12 -0.08 0.16 -0.10 0.03 8 17 -0.13 -0.02 -0.14 0.44 0.13 0.03 -0.19 0.62 -0.03 10 11 12 A A A Frequencies -- 185.7983 211.3070 257.3101 Red. masses -- 35.9449 33.2951 39.7215 Frc consts -- 0.7311 0.8759 1.5495 IR Inten -- 0.9079 20.8198 9.5920 Atom AN X Y Z X Y Z X Y Z 1 17 0.02 -0.30 0.08 -0.06 0.17 -0.02 -0.11 0.15 0.01 2 17 -0.15 0.26 0.04 0.01 -0.19 0.01 -0.02 -0.17 0.03 3 17 0.01 -0.36 0.03 -0.05 -0.18 -0.01 0.13 0.40 0.03 4 35 0.05 0.04 0.22 0.29 0.07 -0.08 0.00 0.01 0.33 5 13 -0.30 -0.21 0.02 -0.14 -0.07 0.63 0.13 0.21 -0.10 6 13 0.39 0.06 -0.25 -0.23 -0.09 -0.53 -0.18 -0.06 -0.41 7 35 -0.07 0.16 0.00 -0.05 0.07 -0.01 0.15 -0.17 0.03 8 17 0.10 0.05 -0.47 -0.15 0.00 0.13 -0.28 -0.13 -0.47 13 14 15 A A A Frequencies -- 288.8340 384.4700 423.8752 Red. masses -- 34.0531 29.9345 30.3846 Frc consts -- 1.6738 2.6070 3.2165 IR Inten -- 48.3022 153.4053 274.6973 Atom AN X Y Z X Y Z X Y Z 1 17 0.22 -0.28 -0.01 0.04 -0.04 0.05 -0.09 0.10 -0.02 2 17 0.08 0.34 -0.05 0.02 0.06 0.05 -0.04 -0.14 -0.01 3 17 0.05 0.14 0.00 -0.04 -0.09 0.05 -0.09 -0.19 0.01 4 35 -0.07 -0.03 -0.11 -0.02 0.01 0.10 -0.04 0.00 0.01 5 13 0.04 0.10 0.30 0.22 -0.09 -0.56 0.86 -0.12 0.15 6 13 0.38 0.08 -0.07 0.05 -0.02 -0.59 0.15 0.05 0.12 7 35 0.06 -0.06 0.01 -0.06 0.06 0.02 -0.14 0.14 -0.01 8 17 -0.64 -0.15 0.12 -0.07 0.02 0.48 -0.15 -0.03 -0.20 16 17 18 A A A Frequencies -- 492.6571 574.5658 614.0852 Red. masses -- 29.9229 29.4081 29.1092 Frc consts -- 4.2790 5.7200 6.4675 IR Inten -- 106.6815 121.3974 197.6119 Atom AN X Y Z X Y Z X Y Z 1 17 -0.29 0.29 -0.03 -0.01 0.02 0.00 -0.24 0.27 -0.03 2 17 -0.13 -0.38 0.01 0.02 0.06 0.00 0.09 0.35 -0.01 3 17 0.01 0.01 0.00 -0.13 -0.48 0.03 0.01 0.05 0.00 4 35 -0.01 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.01 0.00 5 13 -0.24 0.07 -0.05 0.04 0.85 -0.05 0.00 -0.09 0.01 6 13 0.75 0.17 -0.01 -0.03 -0.10 0.01 0.19 -0.83 0.05 7 35 0.04 -0.04 0.00 0.06 -0.07 0.00 -0.01 0.01 0.00 8 17 -0.05 -0.01 0.12 0.00 -0.02 -0.02 0.00 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 13 and mass 26.98154 Atom 6 has atomic number 13 and mass 26.98154 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3252.097226704.278187577.25489 X 0.99971 0.02339 0.00575 Y -0.02330 0.99962 -0.01503 Z -0.00610 0.01489 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) 0.02663 0.01292 0.01143 Rotational constants (GHZ): 0.55495 0.26919 0.23818 Zero-point vibrational energy 25835.8 (Joules/Mol) 6.17491 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.86 80.58 115.17 132.71 153.74 (Kelvin) 157.75 174.34 214.29 222.05 267.32 304.02 370.21 415.57 553.17 609.86 708.82 826.67 883.53 Zero-point correction= 0.009840 (Hartree/Particle) Thermal correction to Energy= 0.022543 Thermal correction to Enthalpy= 0.023487 Thermal correction to Gibbs Free Energy= -0.034432 Sum of electronic and zero-point Energies= -2352.401259 Sum of electronic and thermal Energies= -2352.388557 Sum of electronic and thermal Enthalpies= -2352.387612 Sum of electronic and thermal Free Energies= -2352.445532 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.146 36.863 121.902 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.468 Vibrational 12.368 30.901 44.967 Vibration 1 0.593 1.986 6.925 Vibration 2 0.596 1.975 4.593 Vibration 3 0.600 1.963 3.890 Vibration 4 0.602 1.955 3.612 Vibration 5 0.606 1.944 3.325 Vibration 6 0.606 1.941 3.275 Vibration 7 0.609 1.932 3.082 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 2.032 Vibration 12 0.667 1.750 1.680 Vibration 13 0.685 1.694 1.481 Vibration 14 0.753 1.503 1.022 Vibration 15 0.786 1.418 0.879 Vibration 16 0.848 1.266 0.677 Vibration 17 0.931 1.086 0.496 Vibration 18 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.688293D+16 15.837774 36.467821 Total V=0 0.231213D+21 20.364012 46.889869 Vib (Bot) 0.577093D+01 0.761246 1.752833 Vib (Bot) 1 0.119903D+02 1.078831 2.484101 Vib (Bot) 2 0.368892D+01 0.566899 1.305333 Vib (Bot) 3 0.257274D+01 0.410396 0.944971 Vib (Bot) 4 0.222815D+01 0.347944 0.801171 Vib (Bot) 5 0.191799D+01 0.282846 0.651277 Vib (Bot) 6 0.186817D+01 0.271416 0.624958 Vib (Bot) 7 0.168600D+01 0.226857 0.522358 Vib (Bot) 8 0.136184D+01 0.134127 0.308838 Vib (Bot) 9 0.131218D+01 0.117993 0.271689 Vib (Bot) 10 0.107882D+01 0.032949 0.075869 Vib (Bot) 11 0.939448D+00 -0.027127 -0.062463 Vib (Bot) 12 0.755849D+00 -0.121565 -0.279913 Vib (Bot) 13 0.662507D+00 -0.178809 -0.411723 Vib (Bot) 14 0.468797D+00 -0.329015 -0.757585 Vib (Bot) 15 0.413018D+00 -0.384031 -0.884264 Vib (Bot) 16 0.335773D+00 -0.473954 -1.091319 Vib (Bot) 17 0.266655D+00 -0.574051 -1.321801 Vib (Bot) 18 0.239629D+00 -0.620460 -1.428662 Vib (V=0) 0.193858D+06 5.287484 12.174881 Vib (V=0) 1 0.125008D+02 1.096936 2.525789 Vib (V=0) 2 0.422265D+01 0.625585 1.440462 Vib (V=0) 3 0.312088D+01 0.494276 1.138114 Vib (V=0) 4 0.278356D+01 0.444601 1.023731 Vib (V=0) 5 0.248209D+01 0.394817 0.909101 Vib (V=0) 6 0.243392D+01 0.386306 0.889504 Vib (V=0) 7 0.225858D+01 0.353835 0.814735 Vib (V=0) 8 0.195073D+01 0.290197 0.668203 Vib (V=0) 9 0.190421D+01 0.279715 0.644068 Vib (V=0) 10 0.168906D+01 0.227644 0.524170 Vib (V=0) 11 0.156422D+01 0.194298 0.447387 Vib (V=0) 12 0.140626D+01 0.148066 0.340934 Vib (V=0) 13 0.133001D+01 0.123855 0.285186 Vib (V=0) 14 0.118540D+01 0.073864 0.170079 Vib (V=0) 15 0.114852D+01 0.060140 0.138478 Vib (V=0) 16 0.110228D+01 0.042293 0.097383 Vib (V=0) 17 0.106666D+01 0.028026 0.064533 Vib (V=0) 18 0.105446D+01 0.023029 0.053026 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460108D+07 6.662860 15.341802 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000042870 -0.000061529 -0.000008307 2 17 -0.000038649 0.000112808 0.000001800 3 17 -0.000026456 0.000064437 0.000002448 4 35 0.000021763 -0.000020157 -0.000019594 5 13 -0.000011642 -0.000064377 0.000031342 6 13 0.000085517 -0.000041265 0.000024977 7 35 -0.000011427 0.000008674 0.000003890 8 17 0.000023764 0.000001408 -0.000036556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112808 RMS 0.000042359 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 0.00500 0.01061 0.01617 0.01626 Eigenvalues --- 0.01992 0.02359 0.02956 0.03580 0.05002 Eigenvalues --- 0.07048 0.11200 0.12345 0.17655 0.23738 Eigenvalues --- 0.28343 0.38238 0.42110 Angle between quadratic step and forces= 64.33 degrees. Linear search not attempted -- first point. TrRot= 0.000068 0.000004 -0.000018 0.000008 -0.000005 0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 6.40242 -0.00004 0.00000 0.00048 0.00051 6.40293 Y1 2.46646 -0.00006 0.00000 -0.00034 -0.00023 2.46623 Z1 0.78876 -0.00001 0.00000 0.00060 0.00061 0.78937 X2 4.84144 -0.00004 0.00000 0.00042 0.00056 4.84200 Y2 -4.25261 0.00011 0.00000 0.00074 0.00082 -4.25179 Z2 0.37573 0.00000 0.00000 -0.00021 -0.00021 0.37552 X3 -3.47583 -0.00003 0.00000 -0.00048 -0.00050 -3.47633 Y3 4.78695 0.00006 0.00000 0.00009 0.00004 4.78699 Z3 0.63816 0.00000 0.00000 -0.00007 -0.00010 0.63806 X4 0.77345 0.00002 0.00000 0.00015 0.00022 0.77367 Y4 0.45790 -0.00002 0.00000 -0.00108 -0.00106 0.45685 Z4 -3.05074 -0.00002 0.00000 -0.00007 -0.00008 -3.05083 X5 -2.40848 -0.00001 0.00000 -0.00042 -0.00037 -2.40885 Y5 0.98626 -0.00006 0.00000 -0.00033 -0.00036 0.98589 Z5 0.36449 0.00003 0.00000 0.00020 0.00017 0.36467 X6 3.75190 0.00009 0.00000 0.00070 0.00077 3.75267 Y6 -0.45090 -0.00004 0.00000 0.00013 0.00020 -0.45070 Z6 0.45739 0.00002 0.00000 -0.00006 -0.00006 0.45734 X7 -5.33260 -0.00001 0.00000 -0.00162 -0.00152 -5.33412 Y7 -2.16386 0.00001 0.00000 0.00082 0.00073 -2.16312 Z7 0.22218 0.00000 0.00000 0.00034 0.00030 0.22248 X8 0.59114 0.00002 0.00000 0.00029 0.00034 0.59148 Y8 0.10206 0.00000 0.00000 -0.00016 -0.00014 0.10192 Z8 3.39238 -0.00004 0.00000 -0.00062 -0.00064 3.39174 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001518 0.001800 YES RMS Displacement 0.000562 0.001200 YES Predicted change in Energy=-1.231299D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 4 13:45:07 2014.