Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106866/Gau-32563.inp" -scrdir="/home/scan-user-1/run/106866/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 32564. 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 5-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9003062.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity pseudo=read gfinput integral=grid=u ltrafine ---------------------------------------------------------------------- 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; ------------------------- LL_isomer_6_OPT_frequency ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.2745 0.52202 -0.19314 Al -1.98544 -0.23872 -0.24195 Cl -3.38836 1.3045 -0.4181 Cl -2.56006 -2.25083 -0.19943 Cl -0.31261 0.05529 -1.79474 Br -0.40993 0.24169 1.61478 Br 2.82193 -1.14482 -0.118 Cl 1.83882 2.53378 -0.33662 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 1.274498 0.522022 -0.193144 2 13 0 -1.985439 -0.238722 -0.241945 3 17 0 -3.388364 1.304504 -0.418102 4 17 0 -2.560062 -2.250834 -0.199425 5 17 0 -0.312613 0.055293 -1.794736 6 35 0 -0.409932 0.241694 1.614776 7 35 0 2.821930 -1.144823 -0.117999 8 17 0 1.838822 2.533779 -0.336622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347880 0.000000 3 Cl 4.733410 2.093030 0.000000 4 Cl 4.732084 2.092987 3.657093 0.000000 5 Cl 2.302576 2.301293 3.593869 3.593642 0.000000 6 Br 2.486858 2.482022 3.759417 3.758601 3.415990 7 Br 2.275646 4.893585 6.682591 5.495064 3.751944 8 Cl 2.094329 4.724479 5.370403 6.500886 3.591331 6 7 8 6 Br 0.000000 7 Br 3.920443 0.000000 8 Cl 3.757460 3.813976 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 1.274498 0.522022 -0.193144 2 13 0 -1.985439 -0.238722 -0.241945 3 17 0 -3.388364 1.304504 -0.418102 4 17 0 -2.560062 -2.250834 -0.199425 5 17 0 -0.312613 0.055293 -1.794736 6 35 0 -0.409932 0.241694 1.614776 7 35 0 2.821930 -1.144823 -0.117999 8 17 0 1.838822 2.533779 -0.336622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548736 0.2692228 0.2382022 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 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 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8578461997 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=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) = -2352.41110712 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 2.94D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.01D+01 6.93D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.44D-01 6.65D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.22D-03 1.15D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 5.33D-06 4.39D-04. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.03D-08 1.59D-05. 5 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.40D-11 5.71D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.80D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 106.05 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 -- -101.59196-101.53748-101.53708-101.53701 -56.16137 Alpha occ. eigenvalues -- -56.16108 -9.52764 -9.47125 -9.47084 -9.47079 Alpha occ. eigenvalues -- -7.28576 -7.28468 -7.28131 -7.23089 -7.23048 Alpha occ. eigenvalues -- -7.23042 -7.22619 -7.22599 -7.22580 -7.22574 Alpha occ. eigenvalues -- -7.22560 -7.22554 -4.25040 -4.24905 -2.80433 Alpha occ. eigenvalues -- -2.80357 -2.80323 -2.80233 -2.80174 -2.80028 Alpha occ. eigenvalues -- -0.90107 -0.84316 -0.83837 -0.83123 -0.82854 Alpha occ. eigenvalues -- -0.77973 -0.50592 -0.49658 -0.44595 -0.43210 Alpha occ. eigenvalues -- -0.42674 -0.40573 -0.39827 -0.39198 -0.38526 Alpha occ. eigenvalues -- -0.36603 -0.35884 -0.35620 -0.35050 -0.34867 Alpha occ. eigenvalues -- -0.34404 -0.33881 -0.32219 -0.31885 Alpha virt. eigenvalues -- -0.06708 -0.05430 -0.03098 0.01309 0.01837 Alpha virt. eigenvalues -- 0.02907 0.02977 0.04928 0.08646 0.11695 Alpha virt. eigenvalues -- 0.13433 0.14710 0.15641 0.17578 0.18225 Alpha virt. eigenvalues -- 0.20600 0.29661 0.32481 0.33239 0.33571 Alpha virt. eigenvalues -- 0.33704 0.34490 0.36734 0.39393 0.39700 Alpha virt. eigenvalues -- 0.43025 0.43556 0.44023 0.46703 0.47130 Alpha virt. eigenvalues -- 0.49451 0.50943 0.51699 0.53547 0.53896 Alpha virt. eigenvalues -- 0.56055 0.57059 0.58869 0.59651 0.60952 Alpha virt. eigenvalues -- 0.61454 0.62796 0.64018 0.64567 0.65282 Alpha virt. eigenvalues -- 0.66669 0.68799 0.74486 0.81035 0.82834 Alpha virt. eigenvalues -- 0.83897 0.85055 0.85180 0.85418 0.85529 Alpha virt. eigenvalues -- 0.85965 0.87230 0.91800 0.92483 0.93952 Alpha virt. eigenvalues -- 0.96250 0.97547 1.00922 1.05260 1.09490 Alpha virt. eigenvalues -- 1.23101 1.24793 1.27587 19.27206 19.58423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.308485 -0.041137 -0.004083 -0.004021 0.191638 0.216660 2 Al -0.041137 11.287515 0.418355 0.417695 0.196466 0.220432 3 Cl -0.004083 0.418355 16.823092 -0.017267 -0.018364 -0.017792 4 Cl -0.004021 0.417695 -0.017267 16.822997 -0.018462 -0.017909 5 Cl 0.191638 0.196466 -0.018364 -0.018462 16.896578 -0.048814 6 Br 0.216660 0.220432 -0.017792 -0.017909 -0.048814 6.802770 7 Br 0.443708 -0.002372 -0.000002 0.000020 -0.018371 -0.017958 8 Cl 0.413475 -0.004829 0.000043 -0.000002 -0.018510 -0.017848 7 8 1 Al 0.443708 0.413475 2 Al -0.002372 -0.004829 3 Cl -0.000002 0.000043 4 Cl 0.000020 -0.000002 5 Cl -0.018371 -0.018510 6 Br -0.017958 -0.017848 7 Br 6.761915 -0.017187 8 Cl -0.017187 16.829520 Mulliken charges: 1 1 Al 0.475276 2 Al 0.507876 3 Cl -0.183982 4 Cl -0.183052 5 Cl -0.162162 6 Br -0.119542 7 Br -0.149753 8 Cl -0.184661 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.475276 2 Al 0.507876 3 Cl -0.183982 4 Cl -0.183052 5 Cl -0.162162 6 Br -0.119542 7 Br -0.149753 8 Cl -0.184661 APT charges: 1 1 Al 1.824410 2 Al 1.845621 3 Cl -0.582255 4 Cl -0.578819 5 Cl -0.721166 6 Br -0.673027 7 Br -0.524809 8 Cl -0.589955 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.824410 2 Al 1.845621 3 Cl -0.582255 4 Cl -0.578819 5 Cl -0.721166 6 Br -0.673027 7 Br -0.524809 8 Cl -0.589955 Electronic spatial extent (au): = 3151.8947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1138 Y= 0.0660 Z= -0.0448 Tot= 0.1390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2134 YY= -114.3353 ZZ= -103.5569 XY= -0.2081 XZ= -0.3065 YZ= 0.5642 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8449 YY= -2.9668 ZZ= 7.8117 XY= -0.2081 XZ= -0.3065 YZ= 0.5642 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.3632 YYY= -34.6265 ZZZ= 48.6253 XYY= 30.2134 XXY= -11.2707 XXZ= 21.1884 XZZ= 26.3886 YZZ= -10.2242 YYZ= 19.2179 XYZ= 0.1729 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3049.8587 YYYY= -1301.1272 ZZZZ= -635.6970 XXXY= -117.5124 XXXZ= -41.7912 YYYX= -138.8187 YYYZ= 17.5462 ZZZX= -32.4533 ZZZY= 18.7470 XXYY= -733.7968 XXZZ= -583.2355 YYZZ= -327.4698 XXYZ= 8.2281 YYXZ= -10.7766 ZZXY= -33.8485 N-N= 7.908578461997D+02 E-N=-7.165771085250D+03 KE= 2.329887550150D+03 Exact polarizability: 123.040 -2.403 110.483 0.789 -1.206 84.626 Approx polarizability: 152.598 -8.958 156.840 0.689 -1.666 122.555 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 --- -1.8035 -1.3245 -0.0008 0.0031 0.0033 1.7613 Low frequencies --- 16.8397 55.9447 80.0544 Diagonal vibrational polarizability: 100.4587711 71.4312614 44.7304868 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 -- 16.8385 55.9447 80.0544 Red. masses -- 42.7025 41.0509 42.8329 Frc consts -- 0.0071 0.0757 0.1617 IR Inten -- 0.3956 0.0378 0.1250 Atom AN X Y Z X Y Z X Y Z 1 13 0.03 0.07 0.01 -0.01 0.02 -0.14 -0.10 0.15 -0.03 2 13 0.06 -0.03 0.00 -0.01 0.01 -0.01 0.25 -0.03 -0.01 3 17 -0.30 -0.35 0.06 -0.05 0.04 0.56 0.49 0.17 -0.12 4 17 0.52 -0.16 -0.05 0.02 -0.01 -0.47 0.35 -0.05 0.06 5 17 -0.03 0.38 -0.02 -0.09 0.11 -0.09 0.10 -0.02 -0.11 6 35 -0.02 0.26 -0.01 0.09 -0.08 -0.07 0.13 -0.10 0.09 7 35 -0.26 -0.20 -0.04 -0.04 0.02 0.35 -0.39 -0.10 0.02 8 17 0.37 -0.02 0.10 0.01 -0.01 -0.52 -0.46 0.25 -0.06 4 5 6 A A A Frequencies -- 92.1611 106.7812 109.6141 Red. masses -- 45.0371 36.5853 43.3481 Frc consts -- 0.2254 0.2458 0.3069 IR Inten -- 0.5520 0.0159 5.1433 Atom AN X Y Z X Y Z X Y Z 1 13 -0.01 -0.13 0.13 -0.02 -0.32 0.00 0.04 -0.04 -0.27 2 13 0.06 -0.07 0.02 -0.06 0.35 -0.02 0.02 -0.02 -0.14 3 17 0.18 0.07 0.33 -0.27 0.17 -0.07 -0.02 -0.01 0.37 4 17 0.08 -0.09 -0.49 0.47 0.21 0.07 -0.06 0.01 0.26 5 17 0.15 -0.46 0.10 -0.09 0.18 -0.06 0.00 -0.14 -0.31 6 35 -0.16 0.39 0.12 -0.04 -0.03 0.03 0.10 0.11 -0.40 7 35 0.07 -0.08 -0.18 0.23 -0.14 0.03 0.00 -0.07 0.14 8 17 -0.25 -0.07 0.09 -0.48 -0.20 -0.06 -0.19 0.08 0.57 7 8 9 A A A Frequencies -- 121.0804 148.8984 154.3825 Red. masses -- 41.4613 35.4178 36.7697 Frc consts -- 0.3581 0.4626 0.5163 IR Inten -- 7.5975 5.1856 6.2775 Atom AN X Y Z X Y Z X Y Z 1 13 -0.22 -0.07 -0.01 0.21 0.14 0.40 0.03 -0.13 -0.02 2 13 -0.08 -0.07 -0.10 0.15 0.01 -0.39 0.05 -0.33 0.05 3 17 0.35 0.35 0.21 -0.05 -0.11 0.28 0.40 -0.06 -0.05 4 17 0.39 -0.20 0.25 -0.11 0.10 0.28 -0.29 -0.27 0.03 5 17 -0.13 -0.02 -0.14 0.44 0.13 0.03 -0.19 0.62 -0.03 6 35 -0.34 -0.09 -0.07 -0.23 -0.07 -0.07 -0.05 0.16 0.00 7 35 0.02 0.18 -0.02 0.02 -0.12 -0.08 0.16 -0.10 0.03 8 17 0.34 -0.24 -0.02 -0.09 0.20 -0.26 -0.22 -0.07 -0.04 10 11 12 A A A Frequencies -- 185.7367 210.9980 257.3672 Red. masses -- 35.9600 33.3155 39.6754 Frc consts -- 0.7309 0.8739 1.5484 IR Inten -- 0.8969 21.0760 9.7027 Atom AN X Y Z X Y Z X Y Z 1 13 0.31 0.21 -0.02 -0.14 -0.07 0.63 -0.13 -0.21 0.10 2 13 -0.38 -0.06 0.25 -0.23 -0.09 -0.53 0.18 0.06 0.42 3 17 -0.02 0.30 -0.08 -0.06 0.17 -0.02 0.11 -0.16 -0.01 4 17 0.15 -0.26 -0.04 0.01 -0.19 0.01 0.02 0.18 -0.03 5 17 -0.10 -0.05 0.47 -0.15 0.00 0.14 0.28 0.13 0.47 6 35 -0.05 -0.04 -0.22 0.29 0.07 -0.08 0.00 -0.01 -0.33 7 35 0.07 -0.17 0.00 -0.05 0.07 -0.01 -0.15 0.17 -0.03 8 17 -0.01 0.37 -0.03 -0.05 -0.18 -0.01 -0.13 -0.39 -0.03 13 14 15 A A A Frequencies -- 289.2460 384.3393 424.1169 Red. masses -- 34.0596 29.9447 30.3755 Frc consts -- 1.6789 2.6062 3.2192 IR Inten -- 47.8163 153.6076 274.3236 Atom AN X Y Z X Y Z X Y Z 1 13 -0.04 -0.10 -0.29 -0.23 0.09 0.56 0.85 -0.12 0.15 2 13 -0.38 -0.08 0.07 -0.05 0.02 0.59 0.15 0.05 0.12 3 17 -0.22 0.28 0.01 -0.04 0.04 -0.05 -0.09 0.10 -0.02 4 17 -0.08 -0.34 0.05 -0.02 -0.06 -0.04 -0.04 -0.14 -0.01 5 17 0.64 0.15 -0.12 0.07 -0.02 -0.47 -0.15 -0.03 -0.20 6 35 0.07 0.03 0.11 0.02 -0.01 -0.10 -0.04 0.00 0.01 7 35 -0.06 0.06 -0.01 0.06 -0.06 -0.02 -0.14 0.14 -0.01 8 17 -0.06 -0.14 0.00 0.04 0.10 -0.05 -0.09 -0.19 0.01 16 17 18 A A A Frequencies -- 492.9142 574.7055 614.7919 Red. masses -- 29.9257 29.4088 29.1083 Frc consts -- 4.2839 5.7229 6.4822 IR Inten -- 106.8563 121.8555 197.1322 Atom AN X Y Z X Y Z X Y Z 1 13 -0.24 0.07 -0.05 0.04 0.85 -0.05 0.00 0.09 -0.01 2 13 0.75 0.17 -0.01 -0.03 -0.09 0.01 -0.20 0.83 -0.05 3 17 -0.29 0.29 -0.03 -0.01 0.02 0.00 0.24 -0.27 0.03 4 17 -0.13 -0.38 0.01 0.02 0.06 0.00 -0.09 -0.35 0.01 5 17 -0.05 -0.01 0.12 0.00 -0.02 -0.02 0.00 -0.01 0.00 6 35 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 -0.01 0.00 7 35 0.04 -0.04 0.00 0.06 -0.07 0.00 0.01 -0.01 0.00 8 17 0.01 0.01 0.00 -0.13 -0.48 0.03 -0.01 -0.05 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3252.526716703.522627576.51055 X 0.99971 0.02339 0.00576 Y -0.02330 0.99962 -0.01501 Z -0.00611 0.01488 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02663 0.01292 0.01143 Rotational constants (GHZ): 0.55487 0.26922 0.23820 Zero-point vibrational energy 25839.2 (Joules/Mol) 6.17571 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.23 80.49 115.18 132.60 153.63 (Kelvin) 157.71 174.21 214.23 222.12 267.23 303.58 370.29 416.16 552.98 610.21 709.19 826.87 884.55 Zero-point correction= 0.009842 (Hartree/Particle) Thermal correction to Energy= 0.022545 Thermal correction to Enthalpy= 0.023489 Thermal correction to Gibbs Free Energy= -0.034457 Sum of electronic and zero-point Energies= -2352.401266 Sum of electronic and thermal Energies= -2352.388562 Sum of electronic and thermal Enthalpies= -2352.387618 Sum of electronic and thermal Free Energies= -2352.445564 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.147 36.860 121.958 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.468 Vibrational 12.370 30.899 45.023 Vibration 1 0.593 1.986 6.976 Vibration 2 0.596 1.975 4.595 Vibration 3 0.600 1.963 3.890 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 2.618 Vibration 10 0.632 1.859 2.270 Vibration 11 0.643 1.824 2.035 Vibration 12 0.667 1.750 1.680 Vibration 13 0.686 1.694 1.478 Vibration 14 0.753 1.504 1.022 Vibration 15 0.786 1.418 0.878 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 0.706412D+16 15.849058 36.493805 Total V=0 0.237617D+21 20.375878 46.917193 Vib (Bot) 0.592307D+01 0.772547 1.778856 Vib (Bot) 1 0.123032D+02 1.090018 2.509859 Vib (Bot) 2 0.369288D+01 0.567365 1.306406 Vib (Bot) 3 0.257252D+01 0.410359 0.944887 Vib (Bot) 4 0.223008D+01 0.348321 0.802039 Vib (Bot) 5 0.191934D+01 0.283153 0.651984 Vib (Bot) 6 0.186863D+01 0.271524 0.625208 Vib (Bot) 7 0.168736D+01 0.227208 0.523165 Vib (Bot) 8 0.136223D+01 0.134249 0.309120 Vib (Bot) 9 0.131174D+01 0.117846 0.271351 Vib (Bot) 10 0.107920D+01 0.033103 0.076222 Vib (Bot) 11 0.940941D+00 -0.026438 -0.060875 Vib (Bot) 12 0.755660D+00 -0.121673 -0.280163 Vib (Bot) 13 0.661416D+00 -0.179525 -0.413372 Vib (Bot) 14 0.469000D+00 -0.328827 -0.757153 Vib (Bot) 15 0.412706D+00 -0.384359 -0.885020 Vib (Bot) 16 0.335523D+00 -0.474278 -1.092066 Vib (Bot) 17 0.266553D+00 -0.574217 -1.322183 Vib (Bot) 18 0.239177D+00 -0.621281 -1.430553 Vib (V=0) 0.199236D+06 5.299367 12.202245 Vib (V=0) 1 0.128133D+02 1.107663 2.550488 Vib (V=0) 2 0.422657D+01 0.625988 1.441391 Vib (V=0) 3 0.312066D+01 0.494247 1.138045 Vib (V=0) 4 0.278545D+01 0.444895 1.024409 Vib (V=0) 5 0.248340D+01 0.395047 0.909629 Vib (V=0) 6 0.243437D+01 0.386387 0.889689 Vib (V=0) 7 0.225988D+01 0.354086 0.815313 Vib (V=0) 8 0.195109D+01 0.290277 0.668388 Vib (V=0) 9 0.190380D+01 0.279621 0.643851 Vib (V=0) 10 0.168940D+01 0.227733 0.524375 Vib (V=0) 11 0.156554D+01 0.194663 0.448229 Vib (V=0) 12 0.140610D+01 0.148017 0.340822 Vib (V=0) 13 0.132914D+01 0.123570 0.284531 Vib (V=0) 14 0.118554D+01 0.073915 0.170196 Vib (V=0) 15 0.114833D+01 0.060065 0.138305 Vib (V=0) 16 0.110214D+01 0.042238 0.097256 Vib (V=0) 17 0.106661D+01 0.028007 0.064488 Vib (V=0) 18 0.105426D+01 0.022948 0.052840 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460090D+07 6.662843 15.341763 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000008463 0.000011601 0.000111798 2 13 -0.000003975 0.000006794 0.000016457 3 17 -0.000017812 -0.000006914 0.000002360 4 17 -0.000017807 -0.000001682 -0.000001656 5 17 -0.000056963 -0.000018400 -0.000102617 6 35 0.000031289 0.000004313 -0.000024427 7 35 0.000033137 0.000004641 -0.000000853 8 17 0.000023670 -0.000000354 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111798 RMS 0.000036010 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 0.01617 0.01626 Eigenvalues --- 0.01990 0.02353 0.02953 0.03582 0.05003 Eigenvalues --- 0.07036 0.11227 0.12340 0.17653 0.23749 Eigenvalues --- 0.28372 0.38258 0.42205 Angle between quadratic step and forces= 69.45 degrees. Linear search not attempted -- first point. TrRot= -0.000238 -0.000086 0.000011 -0.000028 -0.000001 -0.000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.40845 0.00001 0.00000 0.00055 0.00036 2.40882 Y1 0.98648 0.00001 0.00000 -0.00005 -0.00027 0.98621 Z1 -0.36499 0.00011 0.00000 0.00111 0.00112 -0.36387 X2 -3.75194 0.00000 0.00000 -0.00027 -0.00053 -3.75247 Y2 -0.45112 0.00001 0.00000 -0.00021 -0.00009 -0.45121 Z2 -0.45721 0.00002 0.00000 -0.00080 -0.00079 -0.45800 X3 -6.40308 -0.00002 0.00000 0.00033 0.00023 -6.40285 Y3 2.46516 -0.00001 0.00000 0.00053 0.00080 2.46595 Z3 -0.79010 0.00000 0.00000 0.00056 0.00056 -0.78954 X4 -4.83782 -0.00002 0.00000 -0.00321 -0.00369 -4.84151 Y4 -4.25346 0.00000 0.00000 0.00060 0.00079 -4.25267 Z4 -0.37686 0.00000 0.00000 0.00003 0.00004 -0.37682 X5 -0.59075 -0.00006 0.00000 0.00000 -0.00023 -0.59098 Y5 0.10449 -0.00002 0.00000 -0.00189 -0.00195 0.10254 Z5 -3.39156 -0.00010 0.00000 -0.00059 -0.00058 -3.39214 X6 -0.77466 0.00003 0.00000 0.00089 0.00067 -0.77399 Y6 0.45674 0.00000 0.00000 -0.00177 -0.00181 0.45492 Z6 3.05148 -0.00002 0.00000 -0.00053 -0.00052 3.05097 X7 5.33267 0.00003 0.00000 0.00402 0.00366 5.33634 Y7 -2.16340 0.00000 0.00000 0.00298 0.00259 -2.16081 Z7 -0.22299 0.00000 0.00000 0.00018 0.00020 -0.22279 X8 3.47487 0.00002 0.00000 -0.00052 -0.00048 3.47439 Y8 4.78815 0.00000 0.00000 0.00022 -0.00006 4.78809 Z8 -0.63612 0.00000 0.00000 -0.00004 -0.00003 -0.63615 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003691 0.001800 NO RMS Displacement 0.001388 0.001200 NO Predicted change in Energy=-2.131186D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-3\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\05-Mar-2015 \0\\# freq b3lyp/gen geom=connectivity pseudo=read gfinput integral=gr id=ultrafine\\LL_isomer_6_OPT_frequency\\0,1\Al,1.274498,0.522022,-0.1 93144\Al,-1.985439,-0.238722,-0.241945\Cl,-3.388364,1.304504,-0.418102 \Cl,-2.560062,-2.250834,-0.199425\Cl,-0.312613,0.055293,-1.794736\Br,- 0.409932,0.241694,1.614776\Br,2.82193,-1.144823,-0.117999\Cl,1.838822, 2.533779,-0.336622\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.411107 1\RMSD=2.109e-09\RMSF=3.601e-05\ZeroPoint=0.0098416\Thermal=0.0225449\ Dipole=-0.0447705,0.0259596,-0.0176415\DipoleDeriv=2.2463879,0.0353922 ,-0.0515439,0.054096,1.8884085,-0.0446552,-0.0670408,-0.0445748,1.3384 34,2.2602015,0.0677042,0.0958713,0.0970997,1.9021027,-0.0093684,0.1092 973,-0.0065545,1.3745581,-0.7545607,0.2541682,-0.0563817,0.357438,-0.6 611247,0.0483,-0.0677015,0.0363556,-0.3310803,-0.4939425,-0.1643966,-0 .0141739,-0.2826346,-0.917185,-0.0064764,-0.0171728,0.0028255,-0.32532 92,-1.0950441,-0.1495657,-0.0156071,-0.1677446,-0.336198,-0.0243051,-0 .0181414,-0.0199987,-0.7322564,-0.9958423,-0.1313626,0.0160652,-0.1474 89,-0.3124063,-0.0293129,0.0214874,-0.0355007,-0.7108327,-0.6805103,0. 2385643,0.0039328,0.3318293,-0.6010803,0.0072688,0.0039585,0.0116821,- 0.292835,-0.4866895,-0.1505042,0.0218373,-0.2425948,-0.9625168,0.05854 92,0.0353132,0.0557654,-0.3206585\Polar=123.0398451,-2.4033574,110.482 8986,0.7885723,-1.2059509,84.6261943\PG=C01 [X(Al2Br2Cl4)]\NImag=0\\0. 14444420,-0.00880533,0.23719287,0.00423032,-0.00933872,0.07194216,-0.0 1790953,-0.00544742,-0.00314268,0.16084498,-0.00539875,0.00420112,0.00 105122,-0.02419698,0.25886100,0.00083861,0.00194781,0.03408004,0.00293 472,-0.01106256,0.07421760,0.00328290,0.00110105,0.00031449,-0.0761202 0,0.07479465,-0.00821630,0.08472785,-0.00132644,-0.00172326,-0.0001578 0,0.07242475,-0.09293973,0.00907812,-0.08090183,0.09876033,0.00019615, -0.00019973,-0.00460382,-0.00864332,0.00967672,-0.01026361,0.00924700, -0.01009474,0.00917379,0.00221011,0.00083310,0.00030459,-0.02099351,-0 .03936438,0.00092741,0.00184117,0.00429965,-0.00025068,0.02327697,0.00 329902,-0.00065085,-0.00009835,-0.03705527,-0.14911022,0.00346646,0.00 019778,-0.00730604,0.00036152,0.04378894,0.16135119,-0.00011695,-0.000 16928,-0.00462188,0.00053285,0.00267556,-0.00930011,-0.00011550,0.0008 6244,0.00277047,-0.00086577,-0.00347231,0.00815245,-0.02813631,-0.0050 3598,-0.01259888,-0.02968257,-0.00403157,0.01302795,-0.00703691,0.0029 6291,0.00555310,-0.00327106,-0.00452550,0.00486304,0.06981582,-0.00554 191,-0.01043474,-0.00482342,-0.00341082,-0.00961517,0.00110165,0.00303 320,0.00107783,-0.00127301,-0.00494184,-0.00229728,0.00390346,0.012554 62,0.01952111,-0.02395663,-0.00768221,-0.04381292,0.02540351,0.0038314 3,-0.04303808,0.00173480,0.00003271,0.00163542,0.00202874,0.00107306,0 .00126494,-0.00184443,0.00471983,0.09958450,-0.02291883,-0.00262625,0. 01113103,-0.02117872,-0.00367291,-0.00953187,-0.00531986,0.00203116,-0 .00597337,-0.00217417,-0.00425833,-0.00428949,0.00681814,0.00082303,0. 00046111,0.05232821,-0.00201045,-0.00828524,0.00059487,-0.00426521,-0. 00910882,-0.00416553,0.00231214,0.00113067,0.00156378,-0.00415840,-0.0 0245197,-0.00383926,0.00083796,0.00346413,-0.00110270,0.00901915,0.016 27116,0.01825976,0.00249670,-0.03550253,-0.01756262,-0.00591246,-0.037 09965,-0.00297023,0.00032133,0.00005821,-0.00211879,-0.00141515,0.0005 0670,0.00087103,-0.00118526,-0.01796162,-0.00087552,0.00440194,0.08906 343,-0.06064996,0.05802986,-0.00285906,0.00285288,0.00099938,0.0000306 1,-0.00078853,0.00034479,-0.00006880,-0.00051302,-0.00081121,-0.000018 32,-0.00576284,0.00248805,-0.00210231,-0.00514545,0.00244254,0.0020035 4,0.06850932,0.05626439,-0.07170849,0.00310640,-0.00128451,-0.00153406 ,-0.00022122,0.00036953,0.00007100,0.00006940,0.00016742,0.00083782,0. 00002515,0.00197172,0.00107867,0.00005362,0.00233845,0.00081423,-0.000 17543,-0.06380523,0.07674509,-0.00223576,0.00267395,-0.00792020,0.0003 3824,-0.00005311,-0.00399637,-0.00005240,0.00001705,0.00063288,-0.0000 2220,0.00001489,0.00050771,-0.00546241,0.00132361,0.00091108,0.0047081 9,-0.00134208,0.00062745,0.00298438,-0.00327415,0.00680209,-0.02032258 ,-0.03804903,0.00262017,0.00218666,0.00087055,-0.00001112,-0.00058642, 0.00016500,-0.00006008,-0.00037649,-0.00063543,0.00001013,-0.00274426, -0.00500433,-0.00172478,-0.00240934,-0.00417771,0.00239284,0.00149761, 0.00397822,-0.00025803,0.02275482,-0.03648055,-0.14859141,0.00966580,0 .00323546,-0.00075413,-0.00014473,-0.00090652,0.00092921,-0.00010394,- 0.00062449,-0.00037264,0.00001425,-0.00473415,-0.00279455,-0.00092574, -0.00365430,-0.00183415,0.00146835,0.00031181,-0.00630426,0.00063984,0 .04285273,0.15972193,0.00278451,0.01027148,-0.00956085,0.00013930,-0.0 0020679,-0.00459982,0.00005815,-0.00005912,0.00059666,-0.00000330,0.00 006989,0.00071972,-0.00440940,-0.00376686,0.00141668,0.00436993,0.0038 8899,0.00030800,0.00002994,0.00041623,0.00243535,-0.00296913,-0.010613 83,0.00868426\\-0.00000846,-0.00001160,-0.00011180,0.00000398,-0.00000 679,-0.00001646,0.00001781,0.00000691,-0.00000236,0.00001781,0.0000016 8,0.00000166,0.00005696,0.00001840,0.00010262,-0.00003129,-0.00000431, 0.00002443,-0.00003314,-0.00000464,0.00000085,-0.00002367,0.00000035,0 .00000106\\\@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 5 minutes 44.7 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Mar 5 11:17:58 2015.