Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72935/Gau-11725.inp -scrdir=/home/scan-user-1/run/72935/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 11726. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3910131.cx1b/rwf ---------------------------------------------------------------------- # opt=tight hf/gen geom=connectivity gfinput integral=grid=ultrafine p seudo=read ---------------------------------------------------------------------- 1/7=10,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=9,16=1,17=8,24=10,25=1,30=1,71=1,75=-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; 1/7=10,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=9,16=1,17=8,25=1,30=1,71=1,75=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- AlCl2Br 321G Gen OPT -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al 0. 0. -0.51875 Cl 0. -1.86235 -1.62504 Cl 0. 1.86235 -1.62504 Br 0. 0. 1.77128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1662 estimate D2E/DX2 ! ! R2 R(1,3) 2.1662 estimate D2E/DX2 ! ! R3 R(1,4) 2.29 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.5768 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.7116 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.7116 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-07 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 -0.518745 2 17 0 0.000000 -1.862347 -1.625035 3 17 0 0.000000 1.862347 -1.625035 4 35 0 0.000000 0.000000 1.771283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.166152 0.000000 3 Cl 2.166152 3.724694 0.000000 4 Br 2.290028 3.873411 3.873411 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 -0.518745 2 17 0 0.000000 1.862347 -1.625035 3 17 0 0.000000 -1.862347 -1.625035 4 35 0 0.000000 0.000000 1.771283 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0834573 1.1519617 0.7418090 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 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. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 202.5800453778 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F 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 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 NBFU= 26 6 11 19 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3153538. SCF Done: E(RHF) = -1174.01214999 A.U. after 11 cycles Convg = 0.3463D-08 -V/T = 2.0075 ********************************************************************** 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) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -104.83169-104.83169 -58.60954 -10.57086 -10.57085 Alpha occ. eigenvalues -- -8.03869 -8.03868 -8.03676 -8.03675 -8.03655 Alpha occ. eigenvalues -- -8.03654 -5.02391 -3.33985 -3.33770 -3.33703 Alpha occ. eigenvalues -- -1.10427 -1.09297 -1.01704 -0.60695 -0.53757 Alpha occ. eigenvalues -- -0.52098 -0.49989 -0.48292 -0.48105 -0.47895 Alpha occ. eigenvalues -- -0.44993 -0.44215 Alpha virt. eigenvalues -- 0.03624 0.03948 0.14338 0.15519 0.19741 Alpha virt. eigenvalues -- 0.25260 0.30798 0.31281 0.51320 0.51742 Alpha virt. eigenvalues -- 0.53779 0.54733 0.55133 0.65124 0.65386 Alpha virt. eigenvalues -- 0.65552 0.67378 0.71915 0.73396 0.74366 Alpha virt. eigenvalues -- 0.79059 0.80974 0.81657 0.85564 1.13217 Alpha virt. eigenvalues -- 1.13326 1.13361 1.13766 1.16632 1.18701 Alpha virt. eigenvalues -- 1.21257 1.25673 1.44954 1.52510 19.48019 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.019378 0.346201 0.346201 0.433633 2 Cl 0.346201 17.013503 -0.014411 -0.014449 3 Cl 0.346201 -0.014411 17.013503 -0.014449 4 Br 0.433633 -0.014449 -0.014449 6.788166 Mulliken atomic charges: 1 1 Al 0.854588 2 Cl -0.330843 3 Cl -0.330843 4 Br -0.192901 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.854588 2 Cl -0.330843 3 Cl -0.330843 4 Br -0.192901 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 959.4524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1640 Tot= 0.1640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8201 YY= -60.1882 ZZ= -60.5299 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0260 YY= -3.3422 ZZ= -3.6838 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 68.0034 XYY= 0.0000 XXY= 0.0000 XXZ= 18.7295 XZZ= 0.0000 YZZ= 0.0000 YYZ= 28.9069 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.1635 YYYY= -621.2161 ZZZZ= -800.3819 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.1464 XXZZ= -144.5265 YYZZ= -244.0696 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.025800453778D+02 E-N=-3.197707676904D+03 KE= 1.165306800117D+03 Symmetry A1 KE= 6.170941583644D+02 Symmetry A2 KE= 4.561582189571D+01 Symmetry B1 KE= 6.638772967999D+01 Symmetry B2 KE= 4.362090901769D+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 -0.017803990 2 17 0.000000000 0.024374362 0.014959688 3 17 0.000000000 -0.024374362 0.014959688 4 35 0.000000000 0.000000000 -0.012115386 ------------------------------------------------------------------- Cartesian Forces: Max 0.024374362 RMS 0.013227397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028595998 RMS 0.015964925 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 0.20869 R2 0.00000 0.20869 R3 0.00000 0.00000 0.11048 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 0.01695 ITU= 0 Eigenvalues --- 0.01695 0.11048 0.20869 0.20869 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-8.75956877D-03 EMin= 1.69535373D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07972630 RMS(Int)= 0.00006717 Iteration 2 RMS(Cart)= 0.00012308 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.55D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09343 -0.02860 0.00000 -0.13151 -0.13151 3.96193 R2 4.09343 -0.02860 0.00000 -0.13151 -0.13151 3.96193 R3 4.32753 -0.01212 0.00000 -0.10160 -0.10160 4.22592 A1 2.06956 0.00113 0.00000 0.00436 0.00436 2.07391 A2 2.10681 -0.00056 0.00000 -0.00218 -0.00218 2.10464 A3 2.10681 -0.00056 0.00000 -0.00218 -0.00218 2.10464 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.028596 0.000015 NO RMS Force 0.015965 0.000010 NO Maximum Displacement 0.113498 0.000060 NO RMS Displacement 0.079732 0.000040 NO Predicted change in Energy=-4.576614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.525039 2 17 0 0.000000 -1.804845 -1.591858 3 17 0 0.000000 1.804845 -1.591858 4 35 0 0.000000 0.000000 1.711222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.096561 0.000000 3 Cl 2.096561 3.609689 0.000000 4 Br 2.236261 3.764014 3.764014 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 -0.512162 2 17 0 0.000000 1.804845 -1.578981 3 17 0 0.000000 -1.804845 -1.578981 4 35 0 0.000000 0.000000 1.724099 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2183300 1.2170847 0.7859009 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.9228903585 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 One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1326. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T NBF= 26 6 11 19 NBsUse= 62 1.00D-06 NBFU= 26 6 11 19 Initial guess read from the read-write file. 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) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3153538. SCF Done: E(RHF) = -1174.01733924 A.U. after 10 cycles Convg = 0.3834D-08 -V/T = 2.0073 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1326. 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 -0.012713085 2 17 0.000000000 0.005578883 0.003823692 3 17 0.000000000 -0.005578883 0.003823692 4 35 0.000000000 0.000000000 0.005065701 ------------------------------------------------------------------- Cartesian Forces: Max 0.012713085 RMS 0.004819863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006748292 RMS 0.004121141 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= -5.19D-03 DEPred=-4.58D-03 R= 1.13D+00 SS= 1.41D+00 RLast= 2.12D-01 DXNew= 5.0454D-01 6.3598D-01 Trust test= 1.13D+00 RLast= 2.12D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18237 R2 -0.02631 0.18237 R3 0.01328 0.01328 0.13482 A1 0.00377 0.00377 0.00162 0.24986 A2 -0.00189 -0.00189 -0.00081 0.00007 0.24996 A3 -0.00189 -0.00189 -0.00081 0.00007 -0.00004 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24996 D1 0.00000 0.01695 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01695 0.12384 0.16649 0.20869 0.25000 Eigenvalues --- 0.25034 RFO step: Lambda=-6.68604493D-04 EMin= 1.69535373D-02 Quartic linear search produced a step of 0.14519. Iteration 1 RMS(Cart)= 0.02181106 RMS(Int)= 0.00003108 Iteration 2 RMS(Cart)= 0.00005642 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.52D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96193 -0.00675 -0.01909 -0.02503 -0.04412 3.91781 R2 3.96193 -0.00675 -0.01909 -0.02503 -0.04412 3.91781 R3 4.22592 0.00507 -0.01475 0.06362 0.04887 4.27479 A1 2.07391 0.00120 0.00063 0.00509 0.00572 2.07964 A2 2.10464 -0.00060 -0.00032 -0.00254 -0.00286 2.10177 A3 2.10464 -0.00060 -0.00032 -0.00254 -0.00286 2.10177 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006748 0.000015 NO RMS Force 0.004121 0.000010 NO Maximum Displacement 0.032292 0.000060 NO RMS Displacement 0.021839 0.000040 NO Predicted change in Energy=-4.418389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.539999 2 17 0 0.000000 -1.787757 -1.589828 3 17 0 0.000000 1.787757 -1.589828 4 35 0 0.000000 0.000000 1.722123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.073213 0.000000 3 Cl 2.073213 3.575513 0.000000 4 Br 2.262123 3.763654 3.763654 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 -0.530245 2 17 0 0.000000 1.787757 -1.580074 3 17 0 0.000000 -1.787757 -1.580074 4 35 0 0.000000 0.000000 1.731877 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2609401 1.2087453 0.7876509 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 210.3412186173 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 One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1328. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T NBF= 26 6 11 19 NBsUse= 62 1.00D-06 NBFU= 26 6 11 19 Initial guess read from the read-write file. 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) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3153538. SCF Done: E(RHF) = -1174.01765786 A.U. after 9 cycles Convg = 0.7338D-08 -V/T = 2.0072 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1328. 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 0.002524954 2 17 0.000000000 -0.001634799 -0.000219273 3 17 0.000000000 0.001634799 -0.000219273 4 35 0.000000000 0.000000000 -0.002086408 ------------------------------------------------------------------- Cartesian Forces: Max 0.002524954 RMS 0.001160811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002086408 RMS 0.001370783 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.19D-04 DEPred=-4.42D-04 R= 7.21D-01 SS= 1.41D+00 RLast= 7.96D-02 DXNew= 8.4853D-01 2.3870D-01 Trust test= 7.21D-01 RLast= 7.96D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19858 R2 -0.01010 0.19858 R3 -0.00231 -0.00231 0.14310 A1 0.01858 0.01858 -0.00523 0.24913 A2 -0.00929 -0.00929 0.00262 0.00043 0.24978 A3 -0.00929 -0.00929 0.00262 0.00043 -0.00022 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24978 D1 0.00000 0.01695 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01695 0.14267 0.17453 0.20869 0.25000 Eigenvalues --- 0.26309 RFO step: Lambda=-1.85918041D-05 EMin= 1.69535373D-02 Quartic linear search produced a step of -0.20372. Iteration 1 RMS(Cart)= 0.00854491 RMS(Int)= 0.00000841 Iteration 2 RMS(Cart)= 0.00001067 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.77D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91781 0.00152 0.00899 -0.00199 0.00700 3.92480 R2 3.91781 0.00152 0.00899 -0.00199 0.00700 3.92480 R3 4.27479 -0.00209 -0.00996 -0.00395 -0.01391 4.26089 A1 2.07964 0.00167 -0.00117 0.00655 0.00538 2.08501 A2 2.10177 -0.00083 0.00058 -0.00327 -0.00269 2.09909 A3 2.10177 -0.00083 0.00058 -0.00327 -0.00269 2.09909 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002086 0.000015 NO RMS Force 0.001371 0.000010 NO Maximum Displacement 0.013213 0.000060 NO RMS Displacement 0.008552 0.000040 NO Predicted change in Energy=-3.216125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.539632 2 17 0 0.000000 -1.793773 -1.586515 3 17 0 0.000000 1.793773 -1.586515 4 35 0 0.000000 0.000000 1.715131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.076917 0.000000 3 Cl 2.076917 3.587545 0.000000 4 Br 2.254764 3.757458 3.757458 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 -0.528326 2 17 0 0.000000 1.793773 -1.575209 3 17 0 0.000000 -1.793773 -1.575209 4 35 0 0.000000 0.000000 1.726438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2457996 1.2163324 0.7890048 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 210.1212384144 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 One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1328. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T NBF= 26 6 11 19 NBsUse= 62 1.00D-06 NBFU= 26 6 11 19 Initial guess read from the read-write file. 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) (A2) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3153538. SCF Done: E(RHF) = -1174.01769389 A.U. after 8 cycles Convg = 0.4000D-08 -V/T = 2.0072 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1328. 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 -0.000501549 2 17 0.000000000 -0.000287450 0.000222325 3 17 0.000000000 0.000287450 0.000222325 4 35 0.000000000 0.000000000 0.000056899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501549 RMS 0.000207946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000881528 RMS 0.000415069 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.60D-05 DEPred=-3.22D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.4891D-02 Trust test= 1.12D+00 RLast= 1.83D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.20100 R2 -0.00768 0.20100 R3 -0.00192 -0.00192 0.16048 A1 0.00059 0.00059 0.01429 0.20445 A2 -0.00029 -0.00029 -0.00715 0.02277 0.23861 A3 -0.00029 -0.00029 -0.00715 0.02277 -0.01139 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.23861 D1 0.00000 0.01695 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01695 0.15042 0.19145 0.19361 0.20869 Eigenvalues --- 0.25000 RFO step: Lambda=-5.38855383D-06 EMin= 1.69535373D-02 Quartic linear search produced a step of 0.14749. Iteration 1 RMS(Cart)= 0.00418953 RMS(Int)= 0.00000619 Iteration 2 RMS(Cart)= 0.00000547 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.88D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92480 0.00014 0.00103 -0.00036 0.00068 3.92548 R2 3.92480 0.00014 0.00103 -0.00036 0.00068 3.92548 R3 4.26089 0.00006 -0.00205 0.00178 -0.00027 4.26062 A1 2.08501 0.00088 0.00079 0.00407 0.00487 2.08988 A2 2.09909 -0.00044 -0.00040 -0.00204 -0.00243 2.09665 A3 2.09909 -0.00044 -0.00040 -0.00204 -0.00243 2.09665 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000882 0.000015 NO RMS Force 0.000415 0.000010 NO Maximum Displacement 0.005387 0.000060 NO RMS Displacement 0.004189 0.000040 NO Predicted change in Energy=-3.304201D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.541690 2 17 0 0.000000 -1.796623 -1.584386 3 17 0 0.000000 1.796623 -1.584386 4 35 0 0.000000 0.000000 1.712930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.077275 0.000000 3 Cl 2.077275 3.593247 0.000000 4 Br 2.254621 3.755017 3.755017 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 -0.530001 2 17 0 0.000000 1.796623 -1.572697 3 17 0 0.000000 -1.796623 -1.572697 4 35 0 0.000000 0.000000 1.724620 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2386783 1.2192628 0.7893533 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 210.0573570285 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 One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1328. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T NBF= 26 6 11 19 NBsUse= 62 1.00D-06 NBFU= 26 6 11 19 Initial guess read from the read-write file. 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) (A2) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3153538. SCF Done: E(RHF) = -1174.01769851 A.U. after 7 cycles Convg = 0.9555D-08 -V/T = 2.0072 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1328. 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 -0.000457294 2 17 0.000000000 -0.000033645 0.000145715 3 17 0.000000000 0.000033645 0.000145715 4 35 0.000000000 0.000000000 0.000165864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457294 RMS 0.000153122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000374010 RMS 0.000185632 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.61D-06 DEPred=-3.30D-06 R= 1.40D+00 SS= 1.41D+00 RLast= 6.04D-03 DXNew= 8.4853D-01 1.8124D-02 Trust test= 1.40D+00 RLast= 6.04D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.20206 R2 -0.00662 0.20206 R3 -0.00299 -0.00299 0.17233 A1 0.00649 0.00649 -0.00801 0.15137 A2 -0.00325 -0.00325 0.00400 0.04931 0.22534 A3 -0.00325 -0.00325 0.00400 0.04931 -0.02466 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22534 D1 0.00000 0.01695 ITU= 1 1 1 1 0 Eigenvalues --- 0.01695 0.09955 0.17235 0.19794 0.20869 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.55684215D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66015 -0.66015 Iteration 1 RMS(Cart)= 0.00294549 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.98D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.92548 -0.00004 0.00045 -0.00084 -0.00040 3.92508 R2 3.92548 -0.00004 0.00045 -0.00084 -0.00040 3.92508 R3 4.26062 0.00017 -0.00018 0.00139 0.00121 4.26183 A1 2.08988 0.00037 0.00321 0.00060 0.00381 2.09369 A2 2.09665 -0.00019 -0.00161 -0.00030 -0.00191 2.09475 A3 2.09665 -0.00019 -0.00161 -0.00030 -0.00191 2.09475 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000374 0.000015 NO RMS Force 0.000186 0.000010 NO Maximum Displacement 0.003639 0.000060 NO RMS Displacement 0.002944 0.000040 NO Predicted change in Energy=-1.186991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.543616 2 17 0 0.000000 -1.798425 -1.582782 3 17 0 0.000000 1.798425 -1.582782 4 35 0 0.000000 0.000000 1.711648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.077065 0.000000 3 Cl 2.077065 3.596850 0.000000 4 Br 2.255264 3.753345 3.753345 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 -0.531739 2 17 0 0.000000 1.798425 -1.570905 3 17 0 0.000000 -1.798425 -1.570905 4 35 0 0.000000 0.000000 1.723525 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2341955 1.2211517 0.7895854 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 210.0349571586 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 One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1328. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T NBF= 26 6 11 19 NBsUse= 62 1.00D-06 NBFU= 26 6 11 19 Initial guess read from the read-write file. 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) (A2) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3153538. SCF Done: E(RHF) = -1174.01769973 A.U. after 7 cycles Convg = 0.5781D-08 -V/T = 2.0072 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1328. 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 -0.000050323 2 17 0.000000000 0.000005212 0.000005021 3 17 0.000000000 -0.000005212 0.000005021 4 35 0.000000000 0.000000000 0.000040281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050323 RMS 0.000018841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000040281 RMS 0.000015822 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.23D-06 DEPred=-1.19D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 4.85D-03 DXNew= 8.4853D-01 1.4564D-02 Trust test= 1.03D+00 RLast= 4.85D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.20323 R2 -0.00546 0.20323 R3 0.00510 0.00510 0.15476 A1 0.00616 0.00616 -0.01020 0.15100 A2 -0.00308 -0.00308 0.00510 0.04950 0.22525 A3 -0.00308 -0.00308 0.00510 0.04950 -0.02475 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22525 D1 0.00000 0.01695 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01695 0.09728 0.15703 0.19973 0.20869 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.12621 -0.20581 0.07959 Iteration 1 RMS(Cart)= 0.00007593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.89D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.92508 -0.00001 -0.00010 0.00006 -0.00005 3.92504 R2 3.92508 -0.00001 -0.00010 0.00006 -0.00005 3.92504 R3 4.26183 0.00004 0.00017 0.00010 0.00027 4.26210 A1 2.09369 0.00000 0.00009 -0.00001 0.00008 2.09377 A2 2.09475 0.00000 -0.00005 0.00001 -0.00004 2.09471 A3 2.09475 0.00000 -0.00005 0.00001 -0.00004 2.09471 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000040 0.000015 NO RMS Force 0.000016 0.000010 NO Maximum Displacement 0.000147 0.000060 NO RMS Displacement 0.000076 0.000040 NO Predicted change in Energy=-6.046960D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.543694 2 17 0 0.000000 -1.798446 -1.582776 3 17 0 0.000000 1.798446 -1.582776 4 35 0 0.000000 0.000000 1.711713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.077041 0.000000 3 Cl 2.077041 3.596891 0.000000 4 Br 2.255407 3.753407 3.753407 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 -0.531835 2 17 0 0.000000 1.798446 -1.570917 3 17 0 0.000000 -1.798446 -1.570917 4 35 0 0.000000 0.000000 1.723572 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2341440 1.2210974 0.7895563 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 210.0338398695 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 One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1328. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T NBF= 26 6 11 19 NBsUse= 62 1.00D-06 NBFU= 26 6 11 19 Initial guess read from the read-write file. 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) (A2) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3153538. SCF Done: E(RHF) = -1174.01769974 A.U. after 5 cycles Convg = 0.7725D-08 -V/T = 2.0072 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1328. 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 -0.000000003 2 17 0.000000000 0.000000523 0.000000240 3 17 0.000000000 -0.000000523 0.000000240 4 35 0.000000000 0.000000000 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000523 RMS 0.000000272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000573 RMS 0.000000361 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.00D-09 DEPred=-6.05D-09 R= 9.93D-01 Trust test= 9.93D-01 RLast= 2.95D-04 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.20002 R2 -0.00867 0.20002 R3 0.00479 0.00479 0.15621 A1 0.00723 0.00723 -0.00993 0.15066 A2 -0.00362 -0.00362 0.00497 0.04967 0.22516 A3 -0.00362 -0.00362 0.00497 0.04967 -0.02484 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22516 D1 0.00000 0.01695 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.01695 0.09645 0.15831 0.19377 0.20869 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.96413 0.04071 -0.00831 0.00347 Iteration 1 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.79D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.92504 0.00000 0.00000 0.00000 0.00000 3.92504 R2 3.92504 0.00000 0.00000 0.00000 0.00000 3.92504 R3 4.26210 0.00000 0.00000 0.00000 0.00000 4.26210 A1 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A2 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A3 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000004 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-2.476021D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.077 -DE/DX = 0.0 ! ! R2 R(1,3) 2.077 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2554 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9642 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0179 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0179 -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 -0.543694 2 17 0 0.000000 -1.798446 -1.582776 3 17 0 0.000000 1.798446 -1.582776 4 35 0 0.000000 0.000000 1.711713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.077041 0.000000 3 Cl 2.077041 3.596891 0.000000 4 Br 2.255407 3.753407 3.753407 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 -0.531835 2 17 0 0.000000 1.798446 -1.570917 3 17 0 0.000000 -1.798446 -1.570917 4 35 0 0.000000 0.000000 1.723572 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2341440 1.2210974 0.7895563 ********************************************************************** 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) (A2) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -104.83114-104.83113 -58.58810 -10.57218 -10.57218 Alpha occ. eigenvalues -- -8.04001 -8.04000 -8.03805 -8.03805 -8.03782 Alpha occ. eigenvalues -- -8.03782 -5.00760 -3.32288 -3.32139 -3.32111 Alpha occ. eigenvalues -- -1.11648 -1.10224 -1.01390 -0.61497 -0.54821 Alpha occ. eigenvalues -- -0.52698 -0.50846 -0.48861 -0.48401 -0.48221 Alpha occ. eigenvalues -- -0.44577 -0.43726 Alpha virt. eigenvalues -- 0.05207 0.05466 0.15277 0.16292 0.21161 Alpha virt. eigenvalues -- 0.25265 0.31831 0.33244 0.50308 0.50752 Alpha virt. eigenvalues -- 0.54497 0.54567 0.55975 0.63981 0.64742 Alpha virt. eigenvalues -- 0.64880 0.67041 0.72716 0.74884 0.75388 Alpha virt. eigenvalues -- 0.78185 0.82527 0.84717 0.88189 1.12684 Alpha virt. eigenvalues -- 1.12869 1.12932 1.13627 1.18016 1.20203 Alpha virt. eigenvalues -- 1.23976 1.29156 1.50004 1.58345 19.54510 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.046793 0.374863 0.374863 0.448320 2 Cl 0.374863 16.942771 -0.017369 -0.018063 3 Cl 0.374863 -0.017369 16.942771 -0.018063 4 Br 0.448320 -0.018063 -0.018063 6.778560 Mulliken atomic charges: 1 1 Al 0.755161 2 Cl -0.282203 3 Cl -0.282203 4 Br -0.190755 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.755161 2 Cl -0.282203 3 Cl -0.282203 4 Br -0.190755 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 904.3979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2884 Tot= 0.2884 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5699 YY= -58.7005 ZZ= -59.4137 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3248 YY= -2.8058 ZZ= -3.5190 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 63.2220 XYY= 0.0000 XXY= 0.0000 XXZ= 17.7086 XZZ= 0.0000 YZZ= 0.0000 YYZ= 26.0302 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.5120 YYYY= -575.4621 ZZZZ= -752.9784 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -107.7799 XXZZ= -136.4888 YYZZ= -226.8986 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.100338398695D+02 E-N=-3.212972859378D+03 KE= 1.165606866626D+03 Symmetry A1 KE= 6.172428077048D+02 Symmetry A2 KE= 4.562153611635D+01 Symmetry B1 KE= 6.636755077712D+01 Symmetry B2 KE= 4.363749720281D+02 1\1\GINC-CX1-14-33-1\FOpt\RHF\Gen\Al1Br1Cl2\SCAN-USER-1\25-Feb-2013\0\ \# opt=tight hf/gen geom=connectivity gfinput integral=grid=ultrafine pseudo=read\\AlCl2Br 321G Gen OPT\\0,1\Al,0.,0.,-0.5436936426\Cl,0.,-1 .7984456998,-1.5827758945\Cl,0.,1.7984456998,-1.5827758945\Br,0.,0.,1. 7117134315\\Version=EM64L-G09RevC.01\State=1-A1\HF=-1174.0176997\RMSD= 7.725e-09\RMSF=2.723e-07\Dipole=0.,0.,-0.1134607\Quadrupole=4.7023268, -2.0860406,-2.6162862,0.,0.,0.\PG=C02V [C2(Al1Br1),SGV(Cl2)]\\@ THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 1 minutes 32.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 16:59:53 2013.