Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80519/Gau-14429.inp" -scrdir="/home/scan-user-1/run/80519/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14430. 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 16-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5443862.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- AlCl2Br Monomer optimisation GEN -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -0.51946 Cl 0. -1.86686 -1.62583 Cl 0. 1.86686 -1.62583 Br 0. 0. 1.77232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1701 estimate D2E/DX2 ! ! R2 R(1,3) 2.1701 estimate D2E/DX2 ! ! R3 R(1,4) 2.2918 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.6948 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.6526 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.6526 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.519460 2 17 0 0.000000 -1.866858 -1.625831 3 17 0 0.000000 1.866858 -1.625831 4 35 0 0.000000 0.000000 1.772321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.170073 0.000000 3 Cl 2.170073 3.733716 0.000000 4 Br 2.291781 3.877189 3.877189 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.519460 2 17 0 0.000000 1.866858 -1.625831 3 17 0 0.000000 -1.866858 -1.625831 4 35 0 0.000000 0.000000 1.772321 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0734007 1.1506756 0.7399985 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 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 ====================================================================================================== 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 0.2518010000D+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 **** There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 202.2379701076 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1309. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.99D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2831268. 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) = -1176.18615989 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53971-101.53971 -56.16352 -9.47220 -9.47219 Alpha occ. eigenvalues -- -7.23220 -7.23218 -7.22742 -7.22741 -7.22665 Alpha occ. eigenvalues -- -7.22665 -4.25050 -2.80641 -2.80211 -2.80150 Alpha occ. eigenvalues -- -0.83537 -0.82587 -0.78546 -0.46472 -0.40133 Alpha occ. eigenvalues -- -0.39200 -0.36251 -0.34948 -0.34567 -0.34360 Alpha occ. eigenvalues -- -0.33077 -0.32113 Alpha virt. eigenvalues -- -0.08965 -0.06932 0.03631 0.04243 0.08329 Alpha virt. eigenvalues -- 0.14496 0.16032 0.16272 0.34070 0.34501 Alpha virt. eigenvalues -- 0.35886 0.37455 0.37829 0.46561 0.46651 Alpha virt. eigenvalues -- 0.46715 0.48823 0.52550 0.53373 0.55593 Alpha virt. eigenvalues -- 0.59422 0.59529 0.60637 0.65175 0.85203 Alpha virt. eigenvalues -- 0.85301 0.85312 0.85706 0.88458 0.90035 Alpha virt. eigenvalues -- 0.92705 0.96843 1.15635 1.22407 19.01246 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.256714 0.358552 0.358552 0.408021 2 Cl 0.358552 16.906831 -0.016468 -0.016247 3 Cl 0.358552 -0.016468 16.906831 -0.016247 4 Br 0.408021 -0.016247 -0.016247 6.777298 Mulliken charges: 1 1 Al 0.618161 2 Cl -0.232668 3 Cl -0.232668 4 Br -0.152825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.618161 2 Cl -0.232668 3 Cl -0.232668 4 Br -0.152825 Electronic spatial extent (au): = 957.9784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2931 Tot= 0.2931 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8051 YY= -57.8647 ZZ= -57.5462 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2669 YY= -2.7927 ZZ= -2.4742 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 68.1531 XYY= 0.0000 XXY= 0.0000 XXZ= 18.7710 XZZ= 0.0000 YZZ= 0.0000 YYZ= 25.3657 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.8496 YYYY= -603.4927 ZZZZ= -775.8804 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -113.1730 XXZZ= -141.9398 YYZZ= -234.4400 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.022379701076D+02 E-N=-3.196992484832D+03 KE= 1.164698567685D+03 Symmetry A1 KE= 6.167445089138D+02 Symmetry A2 KE= 4.562488731067D+01 Symmetry B1 KE= 6.621205254394D+01 Symmetry B2 KE= 4.361171189170D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1309. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.017139779 2 17 0.000000000 0.019953755 0.012193011 3 17 0.000000000 -0.019953755 0.012193011 4 35 0.000000000 0.000000000 -0.007246243 ------------------------------------------------------------------- Cartesian Forces: Max 0.019953755 RMS 0.010954161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023382083 RMS 0.012801078 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.20641 R2 0.00000 0.20641 R3 0.00000 0.00000 0.11004 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.01672 ITU= 0 Eigenvalues --- 0.01672 0.11004 0.20641 0.20641 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-5.61542867D-03 EMin= 1.67216490D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06255430 RMS(Int)= 0.00004339 Iteration 2 RMS(Cart)= 0.00008002 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.72D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10084 -0.02338 0.00000 -0.11028 -0.11028 3.99057 R2 4.10084 -0.02338 0.00000 -0.11028 -0.11028 3.99057 R3 4.33084 -0.00725 0.00000 -0.06265 -0.06265 4.26819 A1 2.07162 0.00086 0.00000 0.00338 0.00338 2.07500 A2 2.10579 -0.00043 0.00000 -0.00169 -0.00169 2.10409 A3 2.10579 -0.00043 0.00000 -0.00169 -0.00169 2.10409 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.023382 0.000450 NO RMS Force 0.012801 0.000300 NO Maximum Displacement 0.091433 0.001800 NO RMS Displacement 0.062562 0.001200 NO Predicted change in Energy=-2.887076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.527585 2 17 0 0.000000 -1.818474 -1.601129 3 17 0 0.000000 1.818474 -1.601129 4 35 0 0.000000 0.000000 1.731043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.111716 0.000000 3 Cl 2.111716 3.636947 0.000000 4 Br 2.258627 3.796079 3.796079 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.518920 2 17 0 0.000000 1.818474 -1.592465 3 17 0 0.000000 -1.818474 -1.592465 4 35 0 0.000000 0.000000 1.739707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1852028 1.1956870 0.7728198 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 207.3088265341 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.74D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2831268. 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) = -1176.18978294 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.010253578 2 17 0.000000000 0.006024307 0.004012943 3 17 0.000000000 -0.006024307 0.004012943 4 35 0.000000000 0.000000000 0.002227692 ------------------------------------------------------------------- Cartesian Forces: Max 0.010253578 RMS 0.004231730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007227827 RMS 0.003983644 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.62D-03 DEPred=-2.89D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 5.0454D-01 5.0436D-01 Trust test= 1.25D+00 RLast= 1.68D-01 DXMaxT set to 5.04D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17426 R2 -0.03216 0.17426 R3 0.00807 0.00807 0.12293 A1 0.00423 0.00423 0.00148 0.24988 A2 -0.00212 -0.00212 -0.00074 0.00006 0.24997 A3 -0.00212 -0.00212 -0.00074 0.00006 -0.00003 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24997 D1 0.00000 0.01672 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01672 0.11760 0.14688 0.20641 0.25000 Eigenvalues --- 0.25036 RFO step: Lambda=-3.08596681D-04 EMin= 1.67216490D-02 Quartic linear search produced a step of 0.30136. Iteration 1 RMS(Cart)= 0.02136037 RMS(Int)= 0.00003143 Iteration 2 RMS(Cart)= 0.00005748 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.46D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99057 -0.00723 -0.03323 -0.01373 -0.04696 3.94360 R2 3.99057 -0.00723 -0.03323 -0.01373 -0.04696 3.94360 R3 4.26819 0.00223 -0.01888 0.04669 0.02781 4.29600 A1 2.07500 0.00105 0.00102 0.00449 0.00551 2.08051 A2 2.10409 -0.00052 -0.00051 -0.00224 -0.00275 2.10134 A3 2.10409 -0.00052 -0.00051 -0.00224 -0.00275 2.10134 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007228 0.000450 NO RMS Force 0.003984 0.000300 NO Maximum Displacement 0.034932 0.001800 NO RMS Displacement 0.021384 0.001200 NO Predicted change in Energy=-4.068671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.540057 2 17 0 0.000000 -1.799988 -1.596016 3 17 0 0.000000 1.799988 -1.596016 4 35 0 0.000000 0.000000 1.733288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.086865 0.000000 3 Cl 2.086865 3.599977 0.000000 4 Br 2.273345 3.784735 3.784735 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.532493 2 17 0 0.000000 1.799988 -1.588452 3 17 0 0.000000 -1.799988 -1.588452 4 35 0 0.000000 0.000000 1.740851 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2303163 1.1962359 0.7786207 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 209.0210450949 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.64D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2831268. 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) = -1176.19011818 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.001106451 2 17 0.000000000 -0.000873464 0.000031976 3 17 0.000000000 0.000873464 0.000031976 4 35 0.000000000 0.000000000 -0.001170403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001170403 RMS 0.000586089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001234494 RMS 0.000823127 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.35D-04 DEPred=-4.07D-04 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 7.23D-02 DXNew= 8.4824D-01 2.1695D-01 Trust test= 8.24D-01 RLast= 7.23D-02 DXMaxT set to 5.04D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18960 R2 -0.01681 0.18960 R3 0.00052 0.00052 0.12419 A1 0.01633 0.01633 -0.00091 0.24918 A2 -0.00816 -0.00816 0.00045 0.00041 0.24979 A3 -0.00816 -0.00816 0.00045 0.00041 -0.00021 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24979 D1 0.00000 0.01672 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01672 0.12416 0.16344 0.20641 0.25000 Eigenvalues --- 0.25814 RFO step: Lambda=-1.46723342D-05 EMin= 1.67216490D-02 Quartic linear search produced a step of -0.10466. Iteration 1 RMS(Cart)= 0.00614780 RMS(Int)= 0.00000544 Iteration 2 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.46D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94360 0.00074 0.00492 -0.00144 0.00347 3.94708 R2 3.94360 0.00074 0.00492 -0.00144 0.00347 3.94708 R3 4.29600 -0.00117 -0.00291 -0.00634 -0.00925 4.28675 A1 2.08051 0.00123 -0.00058 0.00506 0.00449 2.08499 A2 2.10134 -0.00062 0.00029 -0.00253 -0.00224 2.09910 A3 2.10134 -0.00062 0.00029 -0.00253 -0.00224 2.09910 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001234 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.009881 0.001800 NO RMS Displacement 0.006151 0.001200 NO Predicted change in Energy=-1.231547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.540391 2 17 0 0.000000 -1.803940 -1.593235 3 17 0 0.000000 1.803940 -1.593235 4 35 0 0.000000 0.000000 1.728059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088703 0.000000 3 Cl 2.088703 3.607881 0.000000 4 Br 2.268450 3.779575 3.779575 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.531696 2 17 0 0.000000 1.803940 -1.584539 3 17 0 0.000000 -1.803940 -1.584539 4 35 0 0.000000 0.000000 1.736754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2205547 1.2019599 0.7798412 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.9205029665 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.66D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2831268. 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. SCF Done: E(RB3LYP) = -1176.19013252 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.000483813 2 17 0.000000000 -0.000237367 0.000175933 3 17 0.000000000 0.000237367 0.000175933 4 35 0.000000000 0.000000000 0.000131948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483813 RMS 0.000188431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000714673 RMS 0.000340296 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.43D-05 DEPred=-1.23D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 8.4824D-01 3.5483D-02 Trust test= 1.16D+00 RLast= 1.18D-02 DXMaxT set to 5.04D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18915 R2 -0.01726 0.18915 R3 -0.00235 -0.00235 0.15559 A1 0.00033 0.00033 0.02276 0.19150 A2 -0.00017 -0.00017 -0.01138 0.02925 0.23537 A3 -0.00017 -0.00017 -0.01138 0.02925 -0.01463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.23537 D1 0.00000 0.01672 ITU= 1 1 1 0 Eigenvalues --- 0.01672 0.13064 0.17188 0.18720 0.20641 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.98143045D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22148 -0.22148 Iteration 1 RMS(Cart)= 0.00381253 RMS(Int)= 0.00000512 Iteration 2 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.56D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94708 0.00012 0.00077 -0.00011 0.00066 3.94774 R2 3.94708 0.00012 0.00077 -0.00011 0.00066 3.94774 R3 4.28675 0.00013 -0.00205 0.00195 -0.00010 4.28665 A1 2.08499 0.00071 0.00099 0.00342 0.00442 2.08941 A2 2.09910 -0.00036 -0.00050 -0.00171 -0.00221 2.09689 A3 2.09910 -0.00036 -0.00050 -0.00171 -0.00221 2.09689 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000715 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.004958 0.001800 NO RMS Displacement 0.003812 0.001200 NO Predicted change in Energy=-2.437640D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.542282 2 17 0 0.000000 -1.806564 -1.591316 3 17 0 0.000000 1.806564 -1.591316 4 35 0 0.000000 0.000000 1.726114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.089054 0.000000 3 Cl 2.089054 3.613128 0.000000 4 Br 2.268396 3.777435 3.777435 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.533253 2 17 0 0.000000 1.806564 -1.582286 3 17 0 0.000000 -1.806564 -1.582286 4 35 0 0.000000 0.000000 1.735143 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2141095 1.2045209 0.7801198 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.8595298151 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.66D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2831268. 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. SCF Done: E(RB3LYP) = -1176.19013595 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.000433616 2 17 0.000000000 -0.000028172 0.000119162 3 17 0.000000000 0.000028172 0.000119162 4 35 0.000000000 0.000000000 0.000195291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433616 RMS 0.000146101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308439 RMS 0.000161845 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.42D-06 DEPred=-2.44D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-03 DXNew= 8.4824D-01 1.6472D-02 Trust test= 1.40D+00 RLast= 5.49D-03 DXMaxT set to 5.04D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19096 R2 -0.01546 0.19096 R3 -0.00125 -0.00125 0.17364 A1 0.00534 0.00534 -0.00666 0.14348 A2 -0.00267 -0.00267 0.00333 0.05326 0.22337 A3 -0.00267 -0.00267 0.00333 0.05326 -0.02663 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22337 D1 0.00000 0.01672 ITU= 1 1 1 1 0 Eigenvalues --- 0.01672 0.08850 0.17262 0.17826 0.20641 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.91710632D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.02714 -1.25470 0.22756 Iteration 1 RMS(Cart)= 0.00275926 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.67D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94774 -0.00004 -0.00011 -0.00029 -0.00040 3.94734 R2 3.94774 -0.00004 -0.00011 -0.00029 -0.00040 3.94734 R3 4.28665 0.00020 0.00200 -0.00020 0.00180 4.28844 A1 2.08941 0.00031 0.00352 0.00012 0.00364 2.09305 A2 2.09689 -0.00015 -0.00176 -0.00006 -0.00182 2.09507 A3 2.09689 -0.00015 -0.00176 -0.00006 -0.00182 2.09507 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000162 0.000300 YES Maximum Displacement 0.003658 0.001800 NO RMS Displacement 0.002758 0.001200 NO Predicted change in Energy=-9.452220D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.544218 2 17 0 0.000000 -1.808286 -1.589856 3 17 0 0.000000 1.808286 -1.589856 4 35 0 0.000000 0.000000 1.725129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088841 0.000000 3 Cl 2.088841 3.616572 0.000000 4 Br 2.269347 3.776112 3.776112 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.535067 2 17 0 0.000000 1.808286 -1.580704 3 17 0 0.000000 -1.808286 -1.580704 4 35 0 0.000000 0.000000 1.734280 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2098952 1.2060534 0.7802376 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.8334288143 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.67D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2831268. 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. SCF Done: E(RB3LYP) = -1176.19013697 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000007782 2 17 0.000000000 -0.000002182 -0.000001240 3 17 0.000000000 0.000002182 -0.000001240 4 35 0.000000000 0.000000000 -0.000005301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007782 RMS 0.000002905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005301 RMS 0.000002411 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.03D-06 DEPred=-9.45D-07 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.84D-03 DXNew= 8.4824D-01 1.4519D-02 Trust test= 1.08D+00 RLast= 4.84D-03 DXMaxT set to 5.04D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19252 R2 -0.01389 0.19252 R3 0.00795 0.00795 0.14883 A1 0.00359 0.00359 -0.01106 0.14399 A2 -0.00180 -0.00180 0.00553 0.05300 0.22350 A3 -0.00180 -0.00180 0.00553 0.05300 -0.02650 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22350 D1 0.00000 0.01672 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01672 0.08717 0.14886 0.18242 0.20641 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99032 0.01412 -0.00208 -0.00236 Iteration 1 RMS(Cart)= 0.00001155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.20D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94734 0.00000 0.00002 0.00000 0.00002 3.94735 R2 3.94734 0.00000 0.00002 0.00000 0.00002 3.94735 R3 4.28844 -0.00001 -0.00004 0.00000 -0.00004 4.28840 A1 2.09305 0.00000 -0.00001 0.00000 -0.00001 2.09304 A2 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A3 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-1.397811D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0888 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0888 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2693 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9229 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0386 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0386 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.544218 2 17 0 0.000000 -1.808286 -1.589856 3 17 0 0.000000 1.808286 -1.589856 4 35 0 0.000000 0.000000 1.725129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088841 0.000000 3 Cl 2.088841 3.616572 0.000000 4 Br 2.269347 3.776112 3.776112 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.535067 2 17 0 0.000000 1.808286 -1.580704 3 17 0 0.000000 -1.808286 -1.580704 4 35 0 0.000000 0.000000 1.734280 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2098952 1.2060534 0.7802376 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53980-101.53979 -56.14793 -9.47375 -9.47374 Alpha occ. eigenvalues -- -7.23334 -7.23332 -7.22903 -7.22901 -7.22819 Alpha occ. eigenvalues -- -7.22819 -4.23870 -2.79423 -2.79027 -2.78979 Alpha occ. eigenvalues -- -0.84471 -0.83299 -0.78130 -0.46806 -0.40761 Alpha occ. eigenvalues -- -0.39278 -0.36952 -0.35309 -0.35104 -0.34730 Alpha occ. eigenvalues -- -0.32705 -0.31723 Alpha virt. eigenvalues -- -0.07138 -0.05945 0.04786 0.05084 0.08903 Alpha virt. eigenvalues -- 0.14391 0.16489 0.17415 0.33291 0.33741 Alpha virt. eigenvalues -- 0.36288 0.37752 0.37987 0.45470 0.45953 Alpha virt. eigenvalues -- 0.46148 0.48499 0.53258 0.55049 0.56071 Alpha virt. eigenvalues -- 0.59616 0.61718 0.62005 0.65781 0.84727 Alpha virt. eigenvalues -- 0.84885 0.84919 0.85561 0.89728 0.91330 Alpha virt. eigenvalues -- 0.95093 0.99832 1.19927 1.27342 19.06137 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.271541 0.385530 0.385530 0.419435 2 Cl 0.385530 16.844291 -0.019471 -0.019448 3 Cl 0.385530 -0.019471 16.844291 -0.019448 4 Br 0.419435 -0.019448 -0.019448 6.775623 Mulliken charges: 1 1 Al 0.537964 2 Cl -0.190901 3 Cl -0.190901 4 Br -0.156161 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.537964 2 Cl -0.190901 3 Cl -0.190901 4 Br -0.156161 Electronic spatial extent (au): = 910.1794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1134 Tot= 0.1134 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5838 YY= -56.7515 ZZ= -56.8316 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8052 YY= -2.3626 ZZ= -2.4426 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.1463 XYY= 0.0000 XXY= 0.0000 XXZ= 17.8964 XZZ= 0.0000 YZZ= 0.0000 YYZ= 23.3157 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.2413 YYYY= -564.1680 ZZZZ= -739.4176 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.6287 XXZZ= -135.5326 YYZZ= -220.8676 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.088334288143D+02 E-N=-3.210428205597D+03 KE= 1.164928149360D+03 Symmetry A1 KE= 6.168581595786D+02 Symmetry A2 KE= 4.563135647249D+01 Symmetry B1 KE= 6.619384087826D+01 Symmetry B2 KE= 4.362447924308D+02 1\1\GINC-CX1-29-10-1\FOpt\RB3LYP\Gen\Al1Br1Cl2\SCAN-USER-1\16-Oct-2013 \0\\# opt b3lyp/gen geom=connectivity gfinput pseudo=read\\AlCl2Br Mon omer optimisation GEN\\0,1\Al,0.,0.,-0.54421805\Cl,0.,-1.8082857854,-1 .5898558701\Cl,0.,1.8082857854,-1.5898558701\Br,0.,0.,1.7251287902\\Ve rsion=ES64L-G09RevD.01\State=1-A1\HF=-1176.190137\RMSD=6.332e-09\RMSF= 2.905e-06\Dipole=0.,0.,-0.0446144\Quadrupole=3.5725305,-1.7565123,-1.8 160181,0.,0.,0.\PG=C02V [C2(Al1Br1),SGV(Cl2)]\\@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 0 minutes 42.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 16 17:49:28 2013.