Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69937/Gau-3771.inp -scrdir=/home/scan-user-1/run/69937/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 3772. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 23-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3686822.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=-5/1,2,3; 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_1 opt --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al 1.73364 0. 0.00117 Al -1.73358 0. -0.00119 Br -0.00019 0.00013 1.78641 Br 0.00012 -0.00017 -1.78625 Cl -2.75204 1.82902 -0.00004 Cl -2.7521 -1.82898 0.00024 Cl 2.75209 1.82901 -0.00042 Cl 2.75213 -1.82898 -0.0001 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 1.733636 0.000003 0.001172 2 13 0 -1.733584 0.000003 -0.001193 3 35 0 -0.000185 0.000131 1.786407 4 35 0 0.000123 -0.000168 -1.786246 5 17 0 -2.752036 1.829016 -0.000039 6 17 0 -2.752095 -1.828977 0.000244 7 17 0 2.752086 1.829012 -0.000420 8 17 0 2.752133 -1.828980 -0.000103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467221 0.000000 3 Br 2.488614 2.490017 0.000000 4 Br 2.489966 2.488404 3.572653 0.000000 5 Cl 4.844228 2.093450 3.756181 3.756438 0.000000 6 Cl 4.844270 2.093450 3.756198 3.756434 3.657993 7 Cl 2.093446 4.844224 3.756668 3.756112 5.504122 8 Cl 2.093446 4.844258 3.756663 3.756118 6.608843 6 7 8 6 Cl 0.000000 7 Cl 6.608850 0.000000 8 Cl 5.504228 3.657992 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 1.733636 0.000003 0.001172 2 13 0 -1.733584 0.000003 -0.001193 3 35 0 -0.000185 0.000131 1.786407 4 35 0 0.000123 -0.000168 -1.786246 5 17 0 -2.752036 1.829016 -0.000039 6 17 0 -2.752095 -1.828977 0.000244 7 17 0 2.752086 1.829012 -0.000420 8 17 0 2.752133 -1.828980 -0.000103 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201695 0.2991275 0.2929315 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 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 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 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 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 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 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0335435399 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524096. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40630777 A.U. after 11 cycles Convg = 0.9313D-08 -V/T = 2.0097 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=37079536. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.51D+01 3.63D+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= 1.06D+01 8.09D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 9.49D-02 9.83D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 1.09D-03 8.30D-03. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.33D-06 4.15D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 2.83D-09 1.42D-05. 6 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 3.43D-12 4.27D-07. 2 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 4.67D-15 1.59D-08. Inverted reduced A of dimension 151 with in-core refinement. Isotropic polarizability for W= 0.000000 107.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53736-101.53735-101.53734-101.53734 -56.15905 Alpha occ. eigenvalues -- -56.15904 -9.47115 -9.47113 -9.47110 -9.47110 Alpha occ. eigenvalues -- -7.23078 -7.23077 -7.23076 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22605 -7.22604 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24814 -4.24813 -2.80225 Alpha occ. eigenvalues -- -2.80224 -2.80142 -2.80141 -2.79925 -2.79923 Alpha occ. eigenvalues -- -0.85444 -0.84202 -0.83148 -0.83135 -0.83025 Alpha occ. eigenvalues -- -0.82358 -0.49396 -0.48449 -0.43059 -0.42575 Alpha occ. eigenvalues -- -0.41813 -0.40560 -0.40316 -0.38049 -0.37061 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35661 -0.35471 -0.34943 Alpha occ. eigenvalues -- -0.34690 -0.34241 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06865 -0.06242 -0.03019 0.01468 0.01668 Alpha virt. eigenvalues -- 0.02758 0.02927 0.04717 0.08945 0.11973 Alpha virt. eigenvalues -- 0.13533 0.14951 0.16252 0.17931 0.18189 Alpha virt. eigenvalues -- 0.21434 0.32020 0.32839 0.32972 0.33801 Alpha virt. eigenvalues -- 0.34032 0.34115 0.34780 0.41246 0.43203 Alpha virt. eigenvalues -- 0.43428 0.43573 0.45084 0.45509 0.46121 Alpha virt. eigenvalues -- 0.48464 0.50132 0.50688 0.53934 0.55141 Alpha virt. eigenvalues -- 0.55993 0.57303 0.59708 0.60591 0.61064 Alpha virt. eigenvalues -- 0.61894 0.62562 0.62894 0.64006 0.67440 Alpha virt. eigenvalues -- 0.68141 0.68423 0.79568 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85219 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86535 0.89338 0.90281 0.91711 0.92669 Alpha virt. eigenvalues -- 0.94966 0.95383 0.98984 1.01980 1.20473 Alpha virt. eigenvalues -- 1.21264 1.27163 1.27692 19.05606 19.81357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303418 -0.036906 0.213667 0.213051 -0.004218 -0.004218 2 Al -0.036906 11.303419 0.213051 0.213695 0.412322 0.412322 3 Br 0.213667 0.213051 6.815932 -0.047374 -0.017833 -0.017832 4 Br 0.213051 0.213695 -0.047374 6.815834 -0.017821 -0.017821 5 Cl -0.004218 0.412322 -0.017833 -0.017821 16.828099 -0.017282 6 Cl -0.004218 0.412322 -0.017832 -0.017821 -0.017282 16.828097 7 Cl 0.412322 -0.004218 -0.017814 -0.017835 0.000048 -0.000001 8 Cl 0.412322 -0.004218 -0.017814 -0.017835 -0.000001 0.000048 7 8 1 Al 0.412322 0.412322 2 Al -0.004218 -0.004218 3 Br -0.017814 -0.017814 4 Br -0.017835 -0.017835 5 Cl 0.000048 -0.000001 6 Cl -0.000001 0.000048 7 Cl 16.828078 -0.017282 8 Cl -0.017282 16.828077 Mulliken atomic charges: 1 1 Al 0.490563 2 Al 0.490533 3 Br -0.123983 4 Br -0.123895 5 Cl -0.183313 6 Cl -0.183312 7 Cl -0.183297 8 Cl -0.183297 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490563 2 Al 0.490533 3 Br -0.123983 4 Br -0.123895 5 Cl -0.183313 6 Cl -0.183312 7 Cl -0.183297 8 Cl -0.183297 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Al 1.848126 2 Al 1.848106 3 Br -0.672033 4 Br -0.672004 5 Cl -0.588054 6 Cl -0.588054 7 Cl -0.588043 8 Cl -0.588044 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.848126 2 Al 1.848106 3 Br -0.672033 4 Br -0.672004 5 Cl -0.588054 6 Cl -0.588054 7 Cl -0.588043 8 Cl -0.588044 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3338.4750 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.0000 Z= -0.0002 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.6953 YY= -114.1692 ZZ= -104.1874 XY= 0.0000 XZ= 0.0131 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3447 YY= -2.8186 ZZ= 7.1632 XY= 0.0000 XZ= 0.0131 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0016 YYY= -0.0015 ZZZ= 0.0017 XYY= 0.0011 XXY= -0.0002 XXZ= 0.0034 XZZ= -0.0001 YZZ= -0.0004 YYZ= 0.0014 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2990.9687 YYYY= -1155.1698 ZZZZ= -708.4160 XXXY= 0.0001 XXXZ= 0.0124 YYYX= 0.0001 YYYZ= 0.0161 ZZZX= -0.0272 ZZZY= 0.0196 XXYY= -710.1958 XXZZ= -580.2450 YYZZ= -317.4762 XXYZ= 0.0105 YYXZ= -0.0447 ZZXY= 0.0000 N-N= 7.500335435399D+02 E-N=-7.084742280147D+03 KE= 2.329846417909D+03 Exact polarizability: 125.354 0.000 105.389 -0.018 -0.001 90.421 Approx polarizability: 155.079 0.000 148.835 -0.050 -0.001 133.276 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 --- -5.2032 -5.0901 -3.4066 -0.0034 -0.0031 -0.0027 Low frequencies --- 14.8299 63.2867 86.0786 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 -- 14.8299 63.2867 86.0782 Red. masses -- 41.0125 34.9689 47.7852 Frc consts -- 0.0053 0.0825 0.2086 IR Inten -- 0.3431 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 4 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 5 17 -0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 6 17 0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 7 17 0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 8 17 -0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 4 5 6 A A A Frequencies -- 86.8596 107.5765 111.0804 Red. masses -- 36.1689 44.4386 32.7374 Frc consts -- 0.1608 0.3030 0.2380 IR Inten -- 0.0000 4.5759 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.20 0.00 0.00 0.00 0.00 0.14 0.00 -0.37 0.00 2 13 0.20 0.00 0.00 0.00 0.00 0.14 0.00 0.37 0.00 3 35 0.00 0.00 0.15 0.00 0.00 0.33 0.00 0.00 0.00 4 35 0.00 0.00 -0.15 0.00 0.00 0.33 0.00 0.00 0.00 5 17 0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 0.17 0.00 6 17 0.45 -0.13 0.00 0.00 0.00 -0.43 0.39 0.17 0.00 7 17 -0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 -0.17 0.00 8 17 -0.45 -0.13 0.00 0.00 0.00 -0.43 0.39 -0.17 0.00 7 8 9 A A A Frequencies -- 125.6517 134.8807 138.3626 Red. masses -- 40.8794 47.1291 39.3299 Frc consts -- 0.3803 0.5052 0.4436 IR Inten -- 8.1517 0.0000 7.0416 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 0.00 0.00 0.00 0.00 -0.30 0.00 -0.34 0.00 2 13 0.14 0.00 0.00 0.00 0.00 0.30 0.00 -0.34 0.00 3 35 0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.27 0.00 4 35 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 0.00 5 17 -0.35 -0.28 0.00 0.00 0.00 -0.36 0.36 -0.17 0.00 6 17 -0.35 0.28 0.00 0.00 0.00 -0.36 -0.36 -0.17 0.00 7 17 -0.35 0.28 0.00 0.00 0.00 0.36 -0.36 -0.17 0.00 8 17 -0.35 -0.28 0.00 0.00 0.00 0.36 0.36 -0.17 0.00 10 11 12 A A A Frequencies -- 162.6761 196.9400 241.0434 Red. masses -- 53.6439 30.8939 36.9970 Frc consts -- 0.8364 0.7060 1.2665 IR Inten -- 0.0000 0.0001 99.7836 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 0.00 0.00 0.00 0.00 0.68 0.48 0.00 0.00 2 13 0.29 0.00 0.00 0.00 0.00 -0.68 0.47 0.00 0.00 3 35 0.00 0.00 0.48 0.19 0.00 0.00 -0.25 0.00 0.00 4 35 0.00 0.00 -0.48 -0.19 0.00 0.00 -0.25 0.00 0.00 5 17 -0.15 -0.27 0.00 0.00 0.00 0.02 0.10 -0.31 0.00 6 17 -0.15 0.27 0.00 0.00 0.00 0.02 0.10 0.31 0.00 7 17 0.15 -0.27 0.00 0.00 0.00 -0.02 0.10 0.31 0.00 8 17 0.15 0.27 0.00 0.00 0.00 -0.02 0.10 -0.31 0.00 13 14 15 A A A Frequencies -- 246.7868 341.3268 467.1822 Red. masses -- 36.5262 30.2305 30.5923 Frc consts -- 1.3107 2.0751 3.9340 IR Inten -- 0.0005 160.6209 346.5384 Atom AN X Y Z X Y Z X Y Z 1 13 0.44 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 2 13 -0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 3 35 0.00 0.00 0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 4 35 0.00 0.00 -0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 5 17 -0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 6 17 -0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 7 17 0.11 0.33 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 8 17 0.11 -0.33 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 16 17 18 A A A Frequencies -- 493.8617 608.1516 616.3635 Red. masses -- 30.0659 29.1541 29.0948 Frc consts -- 4.3205 6.3529 6.5124 IR Inten -- 0.0000 0.0001 331.8556 Atom AN X Y Z X Y Z X Y Z 1 13 0.56 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 2 13 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 3 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 4 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 5 17 0.16 -0.26 0.00 -0.12 0.23 0.00 0.12 -0.23 0.00 6 17 0.16 0.26 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 7 17 -0.16 -0.26 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 8 17 -0.16 0.26 0.00 0.12 -0.23 0.00 0.12 -0.23 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3469.525246033.350656160.96595 X 1.00000 0.00000 0.00000 Y 0.00000 0.00011 1.00000 Z 0.00000 1.00000 -0.00011 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02496 0.01436 0.01406 Rotational constants (GHZ): 0.52017 0.29913 0.29293 Zero-point vibrational energy 25378.4 (Joules/Mol) 6.06558 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.34 91.06 123.85 124.97 154.78 (Kelvin) 159.82 180.78 194.06 199.07 234.05 283.35 346.81 355.07 491.09 672.17 710.56 874.99 886.81 Zero-point correction= 0.009666 (Hartree/Particle) Thermal correction to Energy= 0.022526 Thermal correction to Enthalpy= 0.023470 Thermal correction to Gibbs Free Energy= -0.034844 Sum of electronic and zero-point Energies= -2352.396642 Sum of electronic and thermal Energies= -2352.383782 Sum of electronic and thermal Enthalpies= -2352.382838 Sum of electronic and thermal Free Energies= -2352.441152 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.951 122.733 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.222 Vibrational 12.358 30.989 46.044 Vibration 1 0.593 1.986 7.228 Vibration 2 0.597 1.972 4.352 Vibration 3 0.601 1.959 3.747 Vibration 4 0.601 1.958 3.730 Vibration 5 0.606 1.943 3.312 Vibration 6 0.607 1.940 3.250 Vibration 7 0.611 1.927 3.012 Vibration 8 0.613 1.919 2.875 Vibration 9 0.614 1.915 2.826 Vibration 10 0.623 1.888 2.518 Vibration 11 0.636 1.844 2.162 Vibration 12 0.658 1.778 1.795 Vibration 13 0.661 1.768 1.753 Vibration 14 0.721 1.593 1.206 Vibration 15 0.824 1.323 0.745 Vibration 16 0.850 1.264 0.674 Vibration 17 0.967 1.015 0.436 Vibration 18 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.106447D+17 16.027134 36.903841 Total V=0 0.297327D+21 20.473234 47.141363 Vib (Bot) 0.101014D+02 1.004382 2.312674 Vib (Bot) 1 0.139705D+02 1.145212 2.636947 Vib (Bot) 2 0.326169D+01 0.513443 1.182246 Vib (Bot) 3 0.239018D+01 0.378431 0.871369 Vib (Bot) 4 0.236837D+01 0.374450 0.862202 Vib (Bot) 5 0.190484D+01 0.279859 0.644399 Vib (Bot) 6 0.184339D+01 0.265617 0.611606 Vib (Bot) 7 0.162420D+01 0.210641 0.485018 Vib (Bot) 8 0.150957D+01 0.178853 0.411823 Vib (Bot) 9 0.147023D+01 0.167386 0.385420 Vib (Bot) 10 0.124172D+01 0.094023 0.216496 Vib (Bot) 11 0.101364D+01 0.005885 0.013551 Vib (Bot) 12 0.813080D+00 -0.089867 -0.206926 Vib (Bot) 13 0.792049D+00 -0.101248 -0.233132 Vib (Bot) 14 0.543553D+00 -0.264758 -0.609628 Vib (Bot) 15 0.361902D+00 -0.441409 -1.016382 Vib (Bot) 16 0.334600D+00 -0.475473 -1.094818 Vib (Bot) 17 0.243470D+00 -0.613555 -1.412763 Vib (Bot) 18 0.238174D+00 -0.623106 -1.434755 Vib (V=0) 0.282151D+06 5.450481 12.550196 Vib (V=0) 1 0.144794D+02 1.160752 2.672729 Vib (V=0) 2 0.379979D+01 0.579760 1.334947 Vib (V=0) 3 0.294192D+01 0.468631 1.079062 Vib (V=0) 4 0.292057D+01 0.465468 1.071780 Vib (V=0) 5 0.246937D+01 0.392586 0.903963 Vib (V=0) 6 0.241000D+01 0.382016 0.879625 Vib (V=0) 7 0.219942D+01 0.342309 0.788195 Vib (V=0) 8 0.209022D+01 0.320192 0.737268 Vib (V=0) 9 0.205293D+01 0.312373 0.719266 Vib (V=0) 10 0.183861D+01 0.264489 0.609007 Vib (V=0) 11 0.163025D+01 0.212255 0.488736 Vib (V=0) 12 0.145451D+01 0.162718 0.374672 Vib (V=0) 13 0.143667D+01 0.157356 0.362325 Vib (V=0) 14 0.123855D+01 0.092912 0.213938 Vib (V=0) 15 0.111723D+01 0.048143 0.110852 Vib (V=0) 16 0.110163D+01 0.042035 0.096790 Vib (V=0) 17 0.105613D+01 0.023716 0.054609 Vib (V=0) 18 0.105383D+01 0.022770 0.052430 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.406523D+07 6.609085 15.217981 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000019669 -0.000000034 -0.000064247 2 13 0.000008340 0.000000050 0.000081612 3 35 -0.000014938 -0.000000092 0.000028223 4 35 0.000028356 0.000000023 -0.000050859 5 17 -0.000009061 -0.000009594 -0.000014672 6 17 -0.000008871 0.000009653 -0.000014407 7 17 0.000007931 -0.000010021 0.000017213 8 17 0.000007913 0.000010015 0.000017137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081612 RMS 0.000026879 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 --- 0.00036 0.00530 0.01025 0.01523 0.01530 Eigenvalues --- 0.02030 0.02450 0.02861 0.03288 0.04715 Eigenvalues --- 0.06386 0.09883 0.11515 0.15675 0.25826 Eigenvalues --- 0.28448 0.41377 0.42354 Angle between quadratic step and forces= 24.06 degrees. Linear search not attempted -- first point. TrRot= -0.000007 -0.000005 0.000021 0.000000 -0.000013 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.27610 -0.00002 0.00000 -0.00033 -0.00034 3.27576 Y1 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 Z1 0.00221 -0.00006 0.00000 -0.00212 -0.00206 0.00016 X2 -3.27600 0.00001 0.00000 0.00029 0.00028 -3.27572 Y2 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 Z2 -0.00225 0.00008 0.00000 0.00203 0.00201 -0.00024 X3 -0.00035 -0.00001 0.00000 0.00021 0.00016 -0.00019 Y3 0.00025 0.00000 0.00000 0.00004 0.00004 0.00029 Z3 3.37582 0.00003 0.00000 0.00027 0.00029 3.37611 X4 0.00023 0.00003 0.00000 -0.00004 -0.00001 0.00023 Y4 -0.00032 0.00000 0.00000 0.00005 0.00005 -0.00027 Z4 -3.37552 -0.00005 0.00000 -0.00070 -0.00068 -3.37620 X5 -5.20059 -0.00001 0.00000 -0.00037 -0.00038 -5.20097 Y5 3.45634 -0.00001 0.00000 -0.00037 -0.00038 3.45596 Z5 -0.00007 -0.00001 0.00000 -0.00053 -0.00058 -0.00065 X6 -5.20071 -0.00001 0.00000 -0.00027 -0.00027 -5.20098 Y6 -3.45627 0.00001 0.00000 0.00034 0.00033 -3.45593 Z6 0.00046 -0.00001 0.00000 -0.00049 -0.00054 -0.00008 X7 5.20069 0.00001 0.00000 0.00033 0.00033 5.20102 Y7 3.45633 -0.00001 0.00000 -0.00037 -0.00038 3.45595 Z7 -0.00079 0.00002 0.00000 0.00070 0.00079 0.00000 X8 5.20078 0.00001 0.00000 0.00024 0.00023 5.20101 Y8 -3.45627 0.00001 0.00000 0.00033 0.00033 -3.45594 Z8 -0.00019 0.00002 0.00000 0.00067 0.00076 0.00057 Item Value Threshold Converged? 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FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 4 minutes 33.7 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 23 14:18:16 2013.