Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105464/Gau-10091.inp" -scrdir="/home/scan-user-1/run/105464/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10094. 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 7-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8773963.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pse udo=read ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------- SJL_Al2Cl4Br2_isomer3_frequency ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -0.31311 0.05471 -1.795 Cl -3.38826 1.30571 -0.41722 Cl 1.83893 2.53333 -0.33621 Br 2.8233 -1.14416 -0.11831 Al 1.27455 0.52158 -0.19251 Al -1.98604 -0.23831 -0.24225 Cl -2.56274 -2.24985 -0.1997 Br -0.40966 0.24047 1.6146 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 -0.313114 0.054713 -1.794996 2 17 0 -3.388260 1.305713 -0.417224 3 17 0 1.838930 2.533332 -0.336213 4 35 0 2.823304 -1.144159 -0.118311 5 13 0 1.274545 0.521583 -0.192513 6 13 0 -1.986042 -0.238308 -0.242253 7 17 0 -2.562739 -2.249849 -0.199698 8 35 0 -0.409660 0.240473 1.614602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.594409 0.000000 3 Cl 3.592060 5.370021 0.000000 4 Br 3.753090 6.683917 3.813189 0.000000 5 Al 2.303602 4.733614 2.094353 2.275710 0.000000 6 Al 2.301208 2.093043 4.724535 4.895481 3.348333 7 Cl 3.593994 3.656614 6.501703 5.498967 4.733459 8 Br 3.416019 3.759669 3.757531 3.920746 2.486209 6 7 8 6 Al 0.000000 7 Cl 2.093009 0.000000 8 Br 2.482362 3.758874 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 -0.313114 0.054713 -1.794996 2 17 0 -3.388260 1.305713 -0.417224 3 17 0 1.838931 2.533332 -0.336213 4 35 0 2.823304 -1.144160 -0.118311 5 13 0 1.274545 0.521583 -0.192513 6 13 0 -1.986042 -0.238308 -0.242253 7 17 0 -2.562739 -2.249849 -0.199698 8 35 0 -0.409660 0.240473 1.614602 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550863 0.2690651 0.2381090 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 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.7916590548 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41110734 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=31162680. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.44D+01 2.95D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.01D+01 6.93D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.44D-01 6.66D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.22D-03 1.16D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 5.33D-06 4.37D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.03D-08 1.60D-05. 3 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.33D-11 5.38D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.70D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 149 with 27 vectors. Isotropic polarizability for W= 0.000000 106.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59194-101.53747-101.53708-101.53701 -56.16140 Alpha occ. eigenvalues -- -56.16109 -9.52761 -9.47124 -9.47085 -9.47079 Alpha occ. eigenvalues -- -7.28573 -7.28465 -7.28127 -7.23088 -7.23048 Alpha occ. eigenvalues -- -7.23042 -7.22619 -7.22598 -7.22580 -7.22573 Alpha occ. eigenvalues -- -7.22560 -7.22553 -4.25042 -4.24906 -2.80435 Alpha occ. eigenvalues -- -2.80359 -2.80324 -2.80234 -2.80176 -2.80030 Alpha occ. eigenvalues -- -0.90100 -0.84317 -0.83837 -0.83122 -0.82859 Alpha occ. eigenvalues -- -0.77972 -0.50588 -0.49656 -0.44596 -0.43210 Alpha occ. eigenvalues -- -0.42670 -0.40576 -0.39825 -0.39199 -0.38527 Alpha occ. eigenvalues -- -0.36605 -0.35884 -0.35621 -0.35050 -0.34867 Alpha occ. eigenvalues -- -0.34404 -0.33882 -0.32220 -0.31884 Alpha virt. eigenvalues -- -0.06713 -0.05435 -0.03100 0.01314 0.01839 Alpha virt. eigenvalues -- 0.02903 0.02971 0.04921 0.08644 0.11696 Alpha virt. eigenvalues -- 0.13433 0.14710 0.15640 0.17577 0.18224 Alpha virt. eigenvalues -- 0.20600 0.29667 0.32481 0.33241 0.33570 Alpha virt. eigenvalues -- 0.33706 0.34491 0.36735 0.39391 0.39705 Alpha virt. eigenvalues -- 0.43019 0.43556 0.44022 0.46705 0.47134 Alpha virt. eigenvalues -- 0.49452 0.50943 0.51697 0.53548 0.53894 Alpha virt. eigenvalues -- 0.56051 0.57058 0.58874 0.59653 0.60945 Alpha virt. eigenvalues -- 0.61459 0.62792 0.64015 0.64567 0.65287 Alpha virt. eigenvalues -- 0.66668 0.68793 0.74487 0.81036 0.82829 Alpha virt. eigenvalues -- 0.83894 0.85055 0.85180 0.85417 0.85529 Alpha virt. eigenvalues -- 0.85965 0.87225 0.91798 0.92484 0.93952 Alpha virt. eigenvalues -- 0.96241 0.97545 1.00928 1.05247 1.09471 Alpha virt. eigenvalues -- 1.23094 1.24787 1.27590 19.27173 19.58392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.897082 -0.018344 -0.018480 -0.018325 0.191327 0.196585 2 Cl -0.018344 16.823074 0.000043 -0.000002 -0.004086 0.418355 3 Cl -0.018480 0.000043 16.829558 -0.017226 0.413455 -0.004828 4 Br -0.018325 -0.000002 -0.017226 6.761899 0.443717 -0.002387 5 Al 0.191327 -0.004086 0.413455 0.443717 11.308407 -0.041115 6 Al 0.196585 0.418355 -0.004828 -0.002387 -0.041115 11.287458 7 Cl -0.018451 -0.017294 -0.000002 0.000020 -0.004021 0.417698 8 Br -0.048816 -0.017779 -0.017841 -0.017943 0.216835 0.220250 7 8 1 Cl -0.018451 -0.048816 2 Cl -0.017294 -0.017779 3 Cl -0.000002 -0.017841 4 Br 0.000020 -0.017943 5 Al -0.004021 0.216835 6 Al 0.417698 0.220250 7 Cl 16.822998 -0.017893 8 Br -0.017893 6.802616 Mulliken charges: 1 1 Cl -0.162578 2 Cl -0.183968 3 Cl -0.184679 4 Br -0.149753 5 Al 0.475481 6 Al 0.507983 7 Cl -0.183057 8 Br -0.119429 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.162578 2 Cl -0.183968 3 Cl -0.184679 4 Br -0.149753 5 Al 0.475481 6 Al 0.507983 7 Cl -0.183057 8 Br -0.119429 APT charges: 1 1 Cl -0.721296 2 Cl -0.582251 3 Cl -0.589960 4 Br -0.524827 5 Al 1.824471 6 Al 1.845738 7 Cl -0.578856 8 Br -0.673019 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.721296 2 Cl -0.582251 3 Cl -0.589960 4 Br -0.524827 5 Al 1.824471 6 Al 1.845738 7 Cl -0.578856 8 Br -0.673019 Electronic spatial extent (au): = 3152.7267 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1141 Y= 0.0644 Z= -0.0420 Tot= 0.1376 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2268 YY= -114.3350 ZZ= -103.5583 XY= -0.2114 XZ= -0.3020 YZ= 0.5637 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8534 YY= -2.9616 ZZ= 7.8151 XY= -0.2114 XZ= -0.3020 YZ= 0.5637 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.4300 YYY= -34.6474 ZZZ= 48.6253 XYY= 30.2386 XXY= -11.2706 XXZ= 21.1793 XZZ= 26.4022 YZZ= -10.2301 YYZ= 19.2127 XYZ= 0.1747 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.9069 YYYY= -1300.6268 ZZZZ= -635.6646 XXXY= -117.5219 XXXZ= -41.7786 YYYX= -138.7452 YYYZ= 17.4869 ZZZX= -32.4762 ZZZY= 18.6852 XXYY= -734.0506 XXZZ= -583.5394 YYZZ= -327.3804 XXYZ= 8.2086 YYXZ= -10.8010 ZZXY= -33.8416 N-N= 7.907916590548D+02 E-N=-7.165638200006D+03 KE= 2.329886743191D+03 Exact polarizability: 123.092 -2.399 110.461 0.784 -1.202 84.626 Approx polarizability: 152.667 -8.947 156.798 0.676 -1.662 122.554 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 --- -0.0514 -0.0006 -0.0006 0.0007 1.1097 1.8048 Low frequencies --- 16.9430 55.9194 80.0643 Diagonal vibrational polarizability: 100.4592448 71.1095269 44.7306714 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 16.9429 55.9193 80.0643 Red. masses -- 42.7088 41.0452 42.8382 Frc consts -- 0.0072 0.0756 0.1618 IR Inten -- 0.3969 0.0379 0.1240 Atom AN X Y Z X Y Z X Y Z 1 17 0.03 -0.38 0.02 -0.09 0.11 -0.09 -0.10 0.02 0.11 2 17 0.30 0.35 -0.06 -0.05 0.04 0.56 -0.49 -0.17 0.12 3 17 -0.37 0.02 -0.10 0.01 -0.01 -0.52 0.46 -0.25 0.06 4 35 0.26 0.20 0.04 -0.04 0.02 0.35 0.39 0.10 -0.02 5 13 -0.03 -0.07 -0.01 -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 17 -0.52 0.17 0.05 0.02 -0.01 -0.47 -0.35 0.05 -0.06 8 35 0.02 -0.26 0.01 0.09 -0.08 -0.07 -0.13 0.10 -0.09 4 5 6 A A A Frequencies -- 92.1227 106.7741 109.6229 Red. masses -- 45.0308 36.5848 43.3347 Frc consts -- 0.2252 0.2457 0.3068 IR Inten -- 0.5547 0.0157 5.1469 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 -0.18 -0.07 -0.33 0.27 -0.17 0.07 -0.02 -0.01 0.37 3 17 0.25 0.07 -0.09 0.48 0.20 0.06 -0.20 0.08 0.57 4 35 -0.07 0.08 0.18 -0.23 0.14 -0.03 0.00 -0.07 0.14 5 13 0.01 0.13 -0.13 0.02 0.32 0.00 0.04 -0.04 -0.27 6 13 -0.06 0.07 -0.02 0.06 -0.35 0.02 0.02 -0.02 -0.14 7 17 -0.08 0.09 0.49 -0.47 -0.21 -0.07 -0.06 0.01 0.26 8 35 0.16 -0.39 -0.12 0.04 0.03 -0.03 0.10 0.11 -0.40 7 8 9 A A A Frequencies -- 121.0899 148.8995 154.3881 Red. masses -- 41.4730 35.4161 36.7686 Frc consts -- 0.3583 0.4626 0.5164 IR Inten -- 7.5795 5.2071 6.2735 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 0.35 0.35 0.21 -0.05 -0.11 0.28 0.40 -0.06 -0.05 3 17 0.34 -0.24 -0.02 -0.09 0.20 -0.26 -0.22 -0.07 -0.04 4 35 0.02 0.18 -0.02 0.02 -0.12 -0.08 0.16 -0.10 0.03 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 17 0.39 -0.20 0.25 -0.11 0.10 0.28 -0.29 -0.27 0.03 8 35 -0.34 -0.09 -0.07 -0.23 -0.07 -0.07 -0.05 0.16 0.00 10 11 12 A A A Frequencies -- 185.7293 211.0798 257.1749 Red. masses -- 35.9638 33.2901 39.7138 Frc consts -- 0.7309 0.8739 1.5476 IR Inten -- 0.9053 20.8695 9.6216 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 -0.02 0.30 -0.08 -0.06 0.17 -0.02 0.11 -0.15 -0.01 3 17 -0.01 0.37 -0.03 -0.05 -0.17 -0.01 -0.13 -0.40 -0.03 4 35 0.07 -0.17 0.00 -0.05 0.07 -0.01 -0.15 0.17 -0.03 5 13 0.31 0.21 -0.02 -0.14 -0.07 0.63 -0.13 -0.21 0.10 6 13 -0.38 -0.06 0.25 -0.24 -0.09 -0.53 0.18 0.06 0.42 7 17 0.15 -0.26 -0.04 0.01 -0.19 0.01 0.02 0.17 -0.03 8 35 -0.05 -0.04 -0.22 0.29 0.07 -0.08 0.00 -0.01 -0.33 13 14 15 A A A Frequencies -- 289.0634 384.3438 423.9162 Red. masses -- 34.0575 29.9359 30.3844 Frc consts -- 1.6767 2.6054 3.2171 IR Inten -- 48.2242 153.2053 274.4905 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 -0.22 0.28 0.01 -0.04 0.04 -0.05 -0.09 0.10 -0.02 3 17 -0.05 -0.14 0.00 0.04 0.09 -0.05 -0.09 -0.19 0.01 4 35 -0.06 0.06 -0.01 0.06 -0.06 -0.02 -0.14 0.14 -0.01 5 13 -0.04 -0.10 -0.29 -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 17 -0.08 -0.34 0.05 -0.02 -0.06 -0.05 -0.04 -0.14 -0.01 8 35 0.07 0.03 0.11 0.02 -0.01 -0.10 -0.04 0.00 0.01 16 17 18 A A A Frequencies -- 492.9562 574.6137 614.7232 Red. masses -- 29.9253 29.4092 29.1085 Frc consts -- 4.2846 5.7212 6.4808 IR Inten -- 107.1622 121.8291 197.0825 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 -0.29 0.29 -0.03 0.01 -0.02 0.00 0.24 -0.27 0.03 3 17 0.01 0.01 0.00 0.13 0.48 -0.03 -0.01 -0.05 0.00 4 35 0.04 -0.04 0.00 -0.06 0.07 0.00 0.01 -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 0.09 -0.01 -0.20 0.83 -0.05 7 17 -0.13 -0.38 0.01 -0.02 -0.06 0.00 -0.09 -0.35 0.01 8 35 -0.01 -0.01 -0.03 0.00 0.00 -0.01 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 17 and mass 34.96885 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3251.280576707.452987579.47618 X 0.99971 0.02335 0.00576 Y -0.02326 0.99962 -0.01498 Z -0.00611 0.01484 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02664 0.01291 0.01143 Rotational constants (GHZ): 0.55509 0.26907 0.23811 Zero-point vibrational energy 25835.9 (Joules/Mol) 6.17493 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.38 80.46 115.19 132.54 153.62 (Kelvin) 157.72 174.22 214.23 222.13 267.22 303.70 370.02 415.90 552.98 609.92 709.25 826.74 884.45 Zero-point correction= 0.009840 (Hartree/Particle) Thermal correction to Energy= 0.022544 Thermal correction to Enthalpy= 0.023488 Thermal correction to Gibbs Free Energy= -0.034454 Sum of electronic and zero-point Energies= -2352.401267 Sum of electronic and thermal Energies= -2352.388563 Sum of electronic and thermal Enthalpies= -2352.387619 Sum of electronic and thermal Free Energies= -2352.445561 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.147 36.861 121.950 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.469 Vibrational 12.369 30.900 45.015 Vibration 1 0.593 1.986 6.964 Vibration 2 0.596 1.975 4.596 Vibration 3 0.600 1.963 3.889 Vibration 4 0.602 1.955 3.614 Vibration 5 0.606 1.944 3.327 Vibration 6 0.606 1.942 3.276 Vibration 7 0.609 1.932 3.083 Vibration 8 0.618 1.904 2.686 Vibration 9 0.620 1.898 2.617 Vibration 10 0.632 1.859 2.270 Vibration 11 0.643 1.824 2.034 Vibration 12 0.667 1.751 1.681 Vibration 13 0.686 1.694 1.479 Vibration 14 0.753 1.504 1.022 Vibration 15 0.786 1.418 0.879 Vibration 16 0.849 1.266 0.676 Vibration 17 0.931 1.086 0.495 Vibration 18 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.704189D+16 15.847689 36.490653 Total V=0 0.236558D+21 20.373937 46.912724 Vib (Bot) 0.590269D+01 0.771050 1.775407 Vib (Bot) 1 0.122274D+02 1.087334 2.503679 Vib (Bot) 2 0.369456D+01 0.567563 1.306862 Vib (Bot) 3 0.257220D+01 0.410305 0.944762 Vib (Bot) 4 0.223103D+01 0.348505 0.802462 Vib (Bot) 5 0.191947D+01 0.283182 0.652051 Vib (Bot) 6 0.186848D+01 0.271488 0.625125 Vib (Bot) 7 0.168722D+01 0.227173 0.523085 Vib (Bot) 8 0.136221D+01 0.134246 0.309112 Vib (Bot) 9 0.131169D+01 0.117830 0.271313 Vib (Bot) 10 0.107925D+01 0.033121 0.076265 Vib (Bot) 11 0.940546D+00 -0.026620 -0.061295 Vib (Bot) 12 0.756296D+00 -0.121308 -0.279322 Vib (Bot) 13 0.661899D+00 -0.179208 -0.412642 Vib (Bot) 14 0.468993D+00 -0.328834 -0.757167 Vib (Bot) 15 0.412965D+00 -0.384087 -0.884392 Vib (Bot) 16 0.335482D+00 -0.474331 -1.092188 Vib (Bot) 17 0.266620D+00 -0.574108 -1.321932 Vib (Bot) 18 0.239221D+00 -0.621201 -1.430369 Vib (V=0) 0.198288D+06 5.297297 12.197478 Vib (V=0) 1 0.127376D+02 1.105088 2.544559 Vib (V=0) 2 0.422824D+01 0.626160 1.441786 Vib (V=0) 3 0.312035D+01 0.494203 1.137944 Vib (V=0) 4 0.278637D+01 0.445039 1.024739 Vib (V=0) 5 0.248353D+01 0.395069 0.909680 Vib (V=0) 6 0.243422D+01 0.386360 0.889627 Vib (V=0) 7 0.225975D+01 0.354061 0.815255 Vib (V=0) 8 0.195108D+01 0.290275 0.668382 Vib (V=0) 9 0.190375D+01 0.279610 0.643827 Vib (V=0) 10 0.168944D+01 0.227744 0.524399 Vib (V=0) 11 0.156519D+01 0.194567 0.448006 Vib (V=0) 12 0.140663D+01 0.148181 0.341199 Vib (V=0) 13 0.132952D+01 0.123696 0.284821 Vib (V=0) 14 0.118553D+01 0.073913 0.170192 Vib (V=0) 15 0.114849D+01 0.060127 0.138449 Vib (V=0) 16 0.110212D+01 0.042229 0.097235 Vib (V=0) 17 0.106664D+01 0.028020 0.064518 Vib (V=0) 18 0.105428D+01 0.022956 0.052858 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460227D+07 6.662972 15.342060 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000288 0.000001082 -0.000000060 2 17 -0.000000260 0.000000631 0.000001092 3 17 -0.000000026 0.000000038 0.000000606 4 35 -0.000000132 -0.000000193 -0.000001340 5 13 0.000000466 -0.000000455 -0.000000139 6 13 -0.000000037 -0.000000730 0.000000669 7 17 -0.000000153 0.000000454 -0.000000647 8 35 0.000000429 -0.000000826 -0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001340 RMS 0.000000581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00049 0.00499 0.01061 0.01615 0.01626 Eigenvalues --- 0.01989 0.02354 0.02953 0.03581 0.05003 Eigenvalues --- 0.07035 0.11208 0.12338 0.17641 0.23746 Eigenvalues --- 0.28375 0.38245 0.42195 Angle between quadratic step and forces= 84.00 degrees. Linear search not attempted -- first point. TrRot= -0.000006 0.000001 0.000002 -0.000001 -0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.59170 0.00000 0.00000 0.00002 0.00002 -0.59168 Y1 0.10339 0.00000 0.00000 -0.00006 -0.00006 0.10334 Z1 -3.39205 0.00000 0.00000 0.00001 0.00001 -3.39204 X2 -6.40288 0.00000 0.00000 0.00007 0.00006 -6.40282 Y2 2.46744 0.00000 0.00000 0.00005 0.00005 2.46749 Z2 -0.78844 0.00000 0.00000 -0.00004 -0.00004 -0.78848 X3 3.47507 0.00000 0.00000 -0.00009 -0.00009 3.47499 Y3 4.78730 0.00000 0.00000 0.00002 0.00002 4.78733 Z3 -0.63535 0.00000 0.00000 0.00002 0.00003 -0.63532 X4 5.33527 0.00000 0.00000 0.00008 0.00007 5.33534 Y4 -2.16215 0.00000 0.00000 0.00006 0.00005 -2.16210 Z4 -0.22358 0.00000 0.00000 -0.00005 -0.00004 -0.22362 X5 2.40854 0.00000 0.00000 0.00001 0.00001 2.40855 Y5 0.98565 0.00000 0.00000 -0.00001 -0.00001 0.98564 Z5 -0.36380 0.00000 0.00000 0.00000 0.00000 -0.36379 X6 -3.75308 0.00000 0.00000 0.00000 0.00000 -3.75308 Y6 -0.45034 0.00000 0.00000 -0.00001 -0.00001 -0.45034 Z6 -0.45779 0.00000 0.00000 0.00001 0.00001 -0.45778 X7 -4.84287 0.00000 0.00000 -0.00008 -0.00009 -4.84297 Y7 -4.25160 0.00000 0.00000 0.00002 0.00002 -4.25158 Z7 -0.37737 0.00000 0.00000 0.00003 0.00002 -0.37735 X8 -0.77415 0.00000 0.00000 0.00003 0.00002 -0.77413 Y8 0.45443 0.00000 0.00000 -0.00008 -0.00008 0.45435 Z8 3.05116 0.00000 0.00000 0.00001 0.00001 3.05116 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000092 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-2.553071D-11 Optimization completed. -- Stationary point found. 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08,-0.03705203,-0.00211813,-0.00141157,0.00050804,-0.00098845,0.004325 43,0.08909371\\0.00000029,-0.00000108,0.00000006,0.00000026,-0.0000006 3,-0.00000109,0.00000003,-0.00000004,-0.00000061,0.00000013,0.00000019 ,0.00000134,-0.00000047,0.00000046,0.00000014,0.00000004,0.00000073,-0 .00000067,0.00000015,-0.00000045,0.00000065,-0.00000043,0.00000083,0.0 0000018\\\@ ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 5 minutes 44.9 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Feb 7 13:48:54 2015.