Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80285/Gau-1028.inp" -scrdir="/home/scan-user-1/run/80285/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1029. 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 15-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5424807.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 C Frequeny Analysis ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -0.31312 0.05482 1.7948 Cl 1.83941 2.53323 0.33672 Cl -2.56247 -2.24994 0.2 Cl -3.38796 1.30595 0.41692 Br 2.82253 -1.1446 0.11811 Br -0.40949 0.24076 -1.6145 Al -1.98597 -0.23846 0.24204 Al 1.27471 0.52196 0.19256 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 -0.313116 0.054824 1.794802 2 17 0 1.839414 2.533227 0.336720 3 17 0 -2.562465 -2.249943 0.200001 4 17 0 -3.387956 1.305948 0.416922 5 35 0 2.822533 -1.144596 0.118113 6 35 0 -0.409493 0.240755 -1.614496 7 13 0 -1.985965 -0.238460 0.242043 8 13 0 1.274711 0.521960 0.192560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.591917 0.000000 3 Cl 3.593732 6.501842 0.000000 4 Cl 3.594232 5.370106 3.656891 0.000000 5 Br 3.752624 3.813226 5.497882 6.683160 0.000000 6 Br 3.415724 3.757693 3.759157 3.759327 3.920092 7 Al 2.301195 4.724906 2.092889 2.093169 4.894701 8 Al 2.303604 2.094007 4.733648 4.733438 2.275677 6 7 8 6 Br 0.000000 7 Al 2.482267 0.000000 8 Al 2.486176 3.348536 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 0.313116 0.054824 -1.794802 2 17 0 -1.839414 2.533227 -0.336720 3 17 0 2.562465 -2.249943 -0.200001 4 17 0 3.387956 1.305948 -0.416922 5 35 0 -2.822533 -1.144596 -0.118113 6 35 0 0.409493 0.240755 1.614496 7 13 0 1.985965 -0.238460 -0.242043 8 13 0 -1.274711 0.521960 -0.192560 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550437 0.2691309 0.2381414 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 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 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 7 13 No pseudopotential on this center. 8 13 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 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 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 **** 7 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 **** 8 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 **** 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 790.8104803837 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 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) = -2352.41109943 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 6.94D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.43D-01 6.65D-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. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.03D-08 1.63D-05. 4 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.31D-11 5.36D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.65D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 150 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 -- -101.59190-101.53751-101.53706-101.53702 -56.16137 Alpha occ. eigenvalues -- -56.16107 -9.52757 -9.47128 -9.47082 -9.47080 Alpha occ. eigenvalues -- -7.28569 -7.28461 -7.28124 -7.23092 -7.23046 Alpha occ. eigenvalues -- -7.23043 -7.22623 -7.22603 -7.22578 -7.22575 Alpha occ. eigenvalues -- -7.22557 -7.22555 -4.25040 -4.24904 -2.80433 Alpha occ. eigenvalues -- -2.80357 -2.80322 -2.80233 -2.80173 -2.80028 Alpha occ. eigenvalues -- -0.90097 -0.84316 -0.83842 -0.83122 -0.82860 Alpha occ. eigenvalues -- -0.77971 -0.50587 -0.49653 -0.44595 -0.43210 Alpha occ. eigenvalues -- -0.42669 -0.40577 -0.39825 -0.39196 -0.38526 Alpha occ. eigenvalues -- -0.36605 -0.35884 -0.35622 -0.35053 -0.34869 Alpha occ. eigenvalues -- -0.34405 -0.33882 -0.32219 -0.31883 Alpha virt. eigenvalues -- -0.06710 -0.05431 -0.03100 0.01313 0.01843 Alpha virt. eigenvalues -- 0.02905 0.02976 0.04922 0.08647 0.11697 Alpha virt. eigenvalues -- 0.13432 0.14709 0.15643 0.17580 0.18228 Alpha virt. eigenvalues -- 0.20598 0.29668 0.32482 0.33237 0.33572 Alpha virt. eigenvalues -- 0.33705 0.34491 0.36737 0.39392 0.39707 Alpha virt. eigenvalues -- 0.43016 0.43557 0.44022 0.46703 0.47131 Alpha virt. eigenvalues -- 0.49450 0.50945 0.51697 0.53548 0.53896 Alpha virt. eigenvalues -- 0.56052 0.57062 0.58869 0.59657 0.60948 Alpha virt. eigenvalues -- 0.61458 0.62796 0.64018 0.64566 0.65289 Alpha virt. eigenvalues -- 0.66673 0.68795 0.74481 0.81039 0.82830 Alpha virt. eigenvalues -- 0.83895 0.85056 0.85180 0.85417 0.85525 Alpha virt. eigenvalues -- 0.85963 0.87227 0.91801 0.92483 0.93957 Alpha virt. eigenvalues -- 0.96247 0.97548 1.00925 1.05249 1.09472 Alpha virt. eigenvalues -- 1.23099 1.24802 1.27588 19.27184 19.58445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.897180 -0.018484 -0.018462 -0.018353 -0.018346 -0.048843 2 Cl -0.018484 16.829132 -0.000002 0.000043 -0.017218 -0.017828 3 Cl -0.018462 -0.000002 16.822823 -0.017278 0.000020 -0.017875 4 Cl -0.018353 0.000043 -0.017278 16.823263 -0.000002 -0.017793 5 Br -0.018346 -0.017218 0.000020 -0.000002 6.762000 -0.017971 6 Br -0.048843 -0.017828 -0.017875 -0.017793 -0.017971 6.802644 7 Al 0.196610 -0.004824 0.417745 0.418302 -0.002382 0.220254 8 Al 0.191329 0.413583 -0.004018 -0.004089 0.443720 0.216855 7 8 1 Cl 0.196610 0.191329 2 Cl -0.004824 0.413583 3 Cl 0.417745 -0.004018 4 Cl 0.418302 -0.004089 5 Br -0.002382 0.443720 6 Br 0.220254 0.216855 7 Al 11.287432 -0.041142 8 Al -0.041142 11.308422 Mulliken charges: 1 1 Cl -0.162631 2 Cl -0.184403 3 Cl -0.182954 4 Cl -0.184094 5 Br -0.149821 6 Br -0.119442 7 Al 0.508005 8 Al 0.475341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.162631 2 Cl -0.184403 3 Cl -0.182954 4 Cl -0.184094 5 Br -0.149821 6 Br -0.119442 7 Al 0.508005 8 Al 0.475341 APT charges: 1 1 Cl -0.721385 2 Cl -0.589920 3 Cl -0.578786 4 Cl -0.582318 5 Br -0.524779 6 Br -0.673123 7 Al 1.845915 8 Al 1.824397 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.721385 2 Cl -0.589920 3 Cl -0.578786 4 Cl -0.582318 5 Br -0.524779 6 Br -0.673123 7 Al 1.845915 8 Al 1.824397 Electronic spatial extent (au): = 3152.5493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1132 Y= 0.0662 Z= -0.0409 Tot= 0.1373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2234 YY= -114.3273 ZZ= -103.5602 XY= 0.1993 XZ= 0.3033 YZ= 0.5632 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8531 YY= -2.9570 ZZ= 7.8101 XY= 0.1993 XZ= 0.3033 YZ= 0.5632 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.4119 YYY= -34.6411 ZZZ= 48.6301 XYY= -30.2395 XXY= -11.2756 XXZ= 21.1822 XZZ= -26.3978 YZZ= -10.2310 YYZ= 19.2129 XYZ= -0.1761 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.4105 YYYY= -1300.7136 ZZZZ= -635.6112 XXXY= 117.4304 XXXZ= 41.7480 YYYX= 138.7122 YYYZ= 17.4928 ZZZX= 32.4476 ZZZY= 18.6920 XXYY= -733.9663 XXZZ= -583.4374 YYZZ= -327.3893 XXYZ= 8.2093 YYXZ= 10.7882 ZZXY= 33.8372 N-N= 7.908104803837D+02 E-N=-7.165676816436D+03 KE= 2.329887341410D+03 Exact polarizability: 123.039 2.392 110.452 -0.780 -1.200 84.612 Approx polarizability: 152.626 8.935 156.814 -0.678 -1.663 122.535 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 --- -2.6513 0.0020 0.0030 0.0030 1.1389 3.1909 Low frequencies --- 17.1655 55.9552 80.0523 Diagonal vibrational polarizability: 100.3852999 70.2215721 44.6937447 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 -- 17.1642 55.9549 80.0521 Red. masses -- 42.7351 41.0660 42.8100 Frc consts -- 0.0074 0.0758 0.1616 IR Inten -- 0.3967 0.0389 0.1267 Atom AN X Y Z X Y Z X Y Z 1 17 -0.03 -0.38 0.02 -0.09 -0.11 0.09 -0.10 -0.02 -0.11 2 17 0.37 0.02 -0.10 0.01 0.01 0.52 0.46 0.25 -0.06 3 17 0.52 0.17 0.04 0.02 0.01 0.47 -0.35 -0.05 0.06 4 17 -0.30 0.35 -0.05 -0.05 -0.03 -0.56 -0.49 0.17 -0.12 5 35 -0.26 0.20 0.04 -0.04 -0.02 -0.35 0.39 -0.10 0.02 6 35 -0.02 -0.26 0.01 0.09 0.08 0.07 -0.13 -0.10 0.09 7 13 0.06 0.03 0.00 -0.01 -0.01 0.01 -0.25 -0.03 -0.01 8 13 0.03 -0.07 -0.02 -0.01 -0.02 0.14 0.10 0.15 -0.03 4 5 6 A A A Frequencies -- 92.1998 106.8417 109.5995 Red. masses -- 44.9999 36.5718 43.3454 Frc consts -- 0.2254 0.2460 0.3068 IR Inten -- 0.5479 0.0161 5.1494 Atom AN X Y Z X Y Z X Y Z 1 17 0.15 0.46 -0.10 0.09 0.18 -0.06 0.00 -0.14 -0.31 2 17 -0.25 0.07 -0.09 0.48 -0.20 -0.06 0.19 0.08 0.57 3 17 0.08 0.09 0.49 -0.47 0.21 0.08 0.06 0.01 0.26 4 17 0.18 -0.07 -0.33 0.27 0.17 -0.06 0.02 -0.01 0.37 5 35 0.07 0.08 0.18 -0.23 -0.14 0.03 0.00 -0.06 0.14 6 35 -0.16 -0.39 -0.11 0.04 -0.03 0.03 -0.10 0.11 -0.40 7 13 0.06 0.07 -0.02 0.06 0.35 -0.02 -0.02 -0.03 -0.13 8 13 -0.01 0.13 -0.13 0.01 -0.32 0.00 -0.03 -0.04 -0.27 7 8 9 A A A Frequencies -- 121.1520 148.9213 154.3270 Red. masses -- 41.4711 35.4369 36.7704 Frc consts -- 0.3586 0.4630 0.5160 IR Inten -- 7.5526 5.1598 6.2816 Atom AN X Y Z X Y Z X Y Z 1 17 0.13 -0.02 -0.14 0.44 -0.13 -0.03 0.19 0.62 -0.03 2 17 -0.34 -0.24 -0.02 -0.09 -0.20 0.26 0.22 -0.07 -0.04 3 17 -0.39 -0.20 0.25 -0.11 -0.10 -0.28 0.29 -0.27 0.03 4 17 -0.35 0.35 0.21 -0.05 0.11 -0.28 -0.40 -0.06 -0.05 5 35 -0.02 0.18 -0.02 0.02 0.12 0.08 -0.16 -0.10 0.03 6 35 0.34 -0.09 -0.07 -0.23 0.07 0.08 0.05 0.16 0.00 7 13 0.08 -0.07 -0.10 0.15 -0.01 0.39 -0.05 -0.33 0.05 8 13 0.22 -0.07 -0.01 0.21 -0.14 -0.40 -0.03 -0.13 -0.02 10 11 12 A A A Frequencies -- 185.7844 211.1805 257.2749 Red. masses -- 35.9446 33.2985 39.7184 Frc consts -- 0.7310 0.8749 1.5489 IR Inten -- 0.9035 20.8224 9.5938 Atom AN X Y Z X Y Z X Y Z 1 17 0.10 -0.05 0.47 -0.15 0.00 -0.13 0.28 -0.13 -0.47 2 17 0.01 0.36 -0.03 -0.05 0.18 0.01 -0.13 0.40 0.03 3 17 -0.15 -0.26 -0.04 0.01 0.19 -0.01 0.02 -0.17 0.03 4 17 0.02 0.30 -0.08 -0.06 -0.17 0.02 0.11 0.15 0.01 5 35 -0.07 -0.16 0.00 -0.05 -0.07 0.01 -0.15 -0.17 0.03 6 35 0.05 -0.04 -0.22 0.29 -0.07 0.08 0.00 0.01 0.33 7 13 0.39 -0.06 0.25 -0.23 0.09 0.53 0.18 -0.06 -0.41 8 13 -0.31 0.21 -0.02 -0.14 0.07 -0.63 -0.13 0.21 -0.10 13 14 15 A A A Frequencies -- 288.8304 384.3827 423.8714 Red. masses -- 34.0549 29.9345 30.3862 Frc consts -- 1.6738 2.6059 3.2166 IR Inten -- 48.4457 153.3646 274.5909 Atom AN X Y Z X Y Z X Y Z 1 17 0.64 -0.15 0.12 0.07 0.02 0.48 0.15 -0.03 -0.20 2 17 -0.05 0.14 0.00 0.04 -0.09 0.05 0.09 -0.19 0.01 3 17 -0.08 0.34 -0.05 -0.02 0.06 0.05 0.04 -0.14 -0.01 4 17 -0.22 -0.28 -0.01 -0.04 -0.04 0.05 0.09 0.10 -0.02 5 35 -0.06 -0.06 0.01 0.06 0.06 0.02 0.14 0.14 -0.01 6 35 0.07 -0.03 -0.11 0.02 0.01 0.10 0.04 0.00 0.01 7 13 -0.38 0.08 -0.07 -0.05 -0.02 -0.59 -0.15 0.05 0.12 8 13 -0.04 0.10 0.30 -0.22 -0.09 -0.56 -0.86 -0.12 0.15 16 17 18 A A A Frequencies -- 492.7148 574.6220 614.3433 Red. masses -- 29.9255 29.4082 29.1091 Frc consts -- 4.2804 5.7212 6.4729 IR Inten -- 106.7401 121.6248 197.4220 Atom AN X Y Z X Y Z X Y Z 1 17 -0.05 0.01 -0.12 0.00 0.02 0.02 0.00 0.01 0.00 2 17 0.01 -0.01 0.00 -0.13 0.48 -0.03 -0.01 0.05 0.00 3 17 -0.13 0.38 -0.01 0.02 -0.06 0.00 -0.09 0.35 -0.01 4 17 -0.29 -0.29 0.03 -0.01 -0.02 0.00 0.24 0.27 -0.03 5 35 0.04 0.04 0.00 0.06 0.07 0.00 0.01 0.01 0.00 6 35 -0.01 0.01 0.03 0.00 0.01 -0.01 0.00 0.01 0.00 7 13 0.75 -0.17 0.01 -0.03 0.10 -0.01 -0.19 -0.83 0.05 8 13 -0.24 -0.07 0.05 0.04 -0.85 0.05 0.00 -0.09 0.01 ------------------- - 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 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 13 and mass 26.98154 Atom 8 has atomic number 13 and mass 26.98154 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3251.530176705.813117578.44266 X 0.99971 -0.02336 -0.00576 Y 0.02327 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 0.01292 0.01143 Rotational constants (GHZ): 0.55504 0.26913 0.23814 Zero-point vibrational energy 25834.7 (Joules/Mol) 6.17463 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.70 80.51 115.18 132.65 153.72 (Kelvin) 157.69 174.31 214.26 222.04 267.30 303.84 370.16 415.56 553.04 609.86 708.91 826.75 883.90 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= -0.034441 Sum of electronic and zero-point Energies= -2352.401260 Sum of electronic and thermal Energies= -2352.388556 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 36.863 121.920 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.468 Vibrational 12.369 30.901 44.985 Vibration 1 0.593 1.986 6.938 Vibration 2 0.596 1.975 4.595 Vibration 3 0.600 1.963 3.890 Vibration 4 0.602 1.955 3.613 Vibration 5 0.606 1.944 3.326 Vibration 6 0.606 1.942 3.276 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 2.033 Vibration 12 0.667 1.750 1.680 Vibration 13 0.685 1.694 1.481 Vibration 14 0.753 1.504 1.022 Vibration 15 0.786 1.418 0.879 Vibration 16 0.848 1.266 0.677 Vibration 17 0.931 1.086 0.495 Vibration 18 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.694537D+16 15.841696 36.476852 Total V=0 0.233199D+21 20.367726 46.898422 Vib (Bot) 0.582267D+01 0.765122 1.761758 Vib (Bot) 1 0.120696D+02 1.081693 2.490691 Vib (Bot) 2 0.369220D+01 0.567285 1.306223 Vib (Bot) 3 0.257260D+01 0.410372 0.944916 Vib (Bot) 4 0.222913D+01 0.348136 0.801612 Vib (Bot) 5 0.191823D+01 0.282901 0.651405 Vib (Bot) 6 0.186889D+01 0.271583 0.625343 Vib (Bot) 7 0.168633D+01 0.226944 0.522557 Vib (Bot) 8 0.136201D+01 0.134179 0.308959 Vib (Bot) 9 0.131223D+01 0.118010 0.271728 Vib (Bot) 10 0.107891D+01 0.032984 0.075948 Vib (Bot) 11 0.940059D+00 -0.026845 -0.061813 Vib (Bot) 12 0.755965D+00 -0.121498 -0.279760 Vib (Bot) 13 0.662517D+00 -0.178803 -0.411709 Vib (Bot) 14 0.468933D+00 -0.328890 -0.757296 Vib (Bot) 15 0.413023D+00 -0.384026 -0.884252 Vib (Bot) 16 0.335717D+00 -0.474027 -1.091487 Vib (Bot) 17 0.266614D+00 -0.574118 -1.321954 Vib (Bot) 18 0.239464D+00 -0.620760 -1.429353 Vib (V=0) 0.195502D+06 5.291152 12.183328 Vib (V=0) 1 0.125800D+02 1.099679 2.532105 Vib (V=0) 2 0.422590D+01 0.625920 1.441233 Vib (V=0) 3 0.312074D+01 0.494257 1.138069 Vib (V=0) 4 0.278452D+01 0.444750 1.024075 Vib (V=0) 5 0.248233D+01 0.394859 0.909196 Vib (V=0) 6 0.243462D+01 0.386431 0.889789 Vib (V=0) 7 0.225890D+01 0.353897 0.814877 Vib (V=0) 8 0.195088D+01 0.290231 0.668282 Vib (V=0) 9 0.190426D+01 0.279726 0.644093 Vib (V=0) 10 0.168913D+01 0.227664 0.524216 Vib (V=0) 11 0.156476D+01 0.194447 0.447731 Vib (V=0) 12 0.140636D+01 0.148096 0.341003 Vib (V=0) 13 0.133002D+01 0.123857 0.285192 Vib (V=0) 14 0.118549D+01 0.073898 0.170157 Vib (V=0) 15 0.114853D+01 0.060141 0.138481 Vib (V=0) 16 0.110225D+01 0.042280 0.097354 Vib (V=0) 17 0.106664D+01 0.028019 0.064515 Vib (V=0) 18 0.105439D+01 0.022999 0.052958 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460157D+07 6.662906 15.341908 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000004039 0.000001999 -0.000024687 2 17 0.000022016 0.000079543 -0.000006062 3 17 -0.000004217 0.000014312 0.000000481 4 17 0.000036968 -0.000067228 -0.000016195 5 35 0.000007732 -0.000000205 0.000003901 6 35 0.000005574 0.000000611 -0.000023326 7 13 -0.000026737 0.000056150 0.000033824 8 13 -0.000045375 -0.000085183 0.000032064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085183 RMS 0.000035270 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 --- 0.00050 0.00500 0.01061 0.01617 0.01626 Eigenvalues --- 0.01990 0.02358 0.02954 0.03580 0.05002 Eigenvalues --- 0.07041 0.11196 0.12345 0.17645 0.23741 Eigenvalues --- 0.28351 0.38245 0.42145 Angle between quadratic step and forces= 63.58 degrees. Linear search not attempted -- first point. TrRot= -0.000009 -0.000008 -0.000028 0.000002 0.000008 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.59170 0.00000 0.00000 0.00007 0.00009 -0.59162 Y1 0.10360 0.00000 0.00000 0.00009 0.00007 0.10368 Z1 3.39168 -0.00002 0.00000 0.00002 0.00000 3.39169 X2 3.47599 0.00002 0.00000 0.00044 0.00041 3.47640 Y2 4.78711 0.00008 0.00000 0.00010 0.00010 4.78721 Z2 0.63631 -0.00001 0.00000 -0.00057 -0.00063 0.63568 X3 -4.84236 0.00000 0.00000 0.00000 0.00001 -4.84235 Y3 -4.25178 0.00001 0.00000 0.00048 0.00045 -4.25132 Z3 0.37795 0.00000 0.00000 -0.00035 -0.00034 0.37761 X4 -6.40231 0.00004 0.00000 -0.00062 -0.00063 -6.40294 Y4 2.46788 -0.00007 0.00000 -0.00086 -0.00090 2.46698 Z4 0.78787 -0.00002 0.00000 0.00024 0.00026 0.78813 X5 5.33381 0.00001 0.00000 0.00007 0.00007 5.33389 Y5 -2.16297 0.00000 0.00000 -0.00024 -0.00022 -2.16320 Z5 0.22320 0.00000 0.00000 0.00043 0.00036 0.22356 X6 -0.77383 0.00001 0.00000 0.00009 0.00005 -0.77378 Y6 0.45496 0.00000 0.00000 0.00046 0.00045 0.45541 Z6 -3.05096 -0.00002 0.00000 -0.00008 -0.00010 -3.05106 X7 -3.75293 -0.00003 0.00000 0.00010 0.00010 -3.75283 Y7 -0.45062 0.00006 0.00000 0.00040 0.00038 -0.45025 Z7 0.45739 0.00003 0.00000 0.00016 0.00016 0.45755 X8 2.40885 -0.00005 0.00000 -0.00009 -0.00010 2.40876 Y8 0.98636 -0.00009 0.00000 -0.00034 -0.00034 0.98602 Z8 0.36389 0.00003 0.00000 0.00034 0.00030 0.36418 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000900 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-6.614511D-08 Optimization completed. -- Stationary point found. 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3633,-0.00104154,0.03407522,-0.00389306,0.00926155,0.07179012\\-0.0000 0404,-0.00000200,0.00002469,-0.00002202,-0.00007954,0.00000606,0.00000 422,-0.00001431,-0.00000048,-0.00003697,0.00006723,0.00001620,-0.00000 773,0.00000021,-0.00000390,-0.00000557,-0.00000061,0.00002333,0.000026 74,-0.00005615,-0.00003382,0.00004538,0.00008518,-0.00003206\\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 3 minutes 25.8 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 13:13:54 2013.