Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86856/Gau-10436.inp" -scrdir="/home/scan-user-1/run/86856/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10437. 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 28-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6390027.cx1b/rwf ------------------------------------------------------------------ # opt=tight b3lyp/sdd geom=connectivity int=ultrafine scf=conver=9 ------------------------------------------------------------------ 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.15222 0.34884 0. Br -0.04278 2.41864 0. Cl 0.03222 -1.59106 0. Cl 3.39222 0.34884 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.39 estimate D2E/DX2 ! ! R2 R(1,3) 2.24 estimate D2E/DX2 ! ! R3 R(1,4) 2.24 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 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 1.152220 0.348837 0.000000 2 35 0 -0.042780 2.418638 0.000000 3 17 0 0.032220 -1.591060 0.000000 4 17 0 3.392220 0.348837 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.390000 0.000000 3 Cl 2.240000 4.010399 0.000000 4 Cl 2.240000 4.010399 3.879794 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 -0.555732 2 35 0 0.000000 0.000000 1.834268 3 17 0 0.000000 1.939897 -1.675732 4 17 0 0.000000 -1.939897 -1.675732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9202091 1.0767653 0.6899006 Standard basis: SDD (6D, 10F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 65 basis functions, 127 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 195.3886051990 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= 630 NPrTT= 2481 LenC2= 575 LenP2D= 1758. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 65 RedAO= T EigKep= 3.05D-02 NBF= 29 4 11 21 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 29 4 11 21 ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3228157. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1176.33275274 A.U. after 11 cycles NFock= 11 Conv=0.20D-09 -V/T= 2.0107 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58990-101.58990 -56.18087 -9.48722 -9.48722 Alpha occ. eigenvalues -- -7.24785 -7.24784 -7.24059 -7.24058 -7.23987 Alpha occ. eigenvalues -- -7.23986 -4.28213 -2.83507 -2.83282 -2.83270 Alpha occ. eigenvalues -- -0.84750 -0.83796 -0.82579 -0.47422 -0.40250 Alpha occ. eigenvalues -- -0.39633 -0.36645 -0.35021 -0.34786 -0.34678 Alpha occ. eigenvalues -- -0.33334 -0.32742 Alpha virt. eigenvalues -- -0.13136 -0.09567 0.00874 0.01988 0.04827 Alpha virt. eigenvalues -- 0.05781 0.06043 0.16063 0.28872 0.31612 Alpha virt. eigenvalues -- 0.32028 0.45099 0.45437 0.47514 0.62611 Alpha virt. eigenvalues -- 0.63388 0.63758 0.70343 0.70701 0.70959 Alpha virt. eigenvalues -- 0.83738 0.85855 4.55096 4.57403 4.59802 Alpha virt. eigenvalues -- 4.62292 5.81029 5.92450 5.96176 5.96177 Alpha virt. eigenvalues -- 5.98681 5.99497 6.27793 8.73077 8.73270 Alpha virt. eigenvalues -- 121.96794 218.30556 218.30755 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.246101 0.242950 0.249868 0.249868 2 Br 0.242950 7.075369 -0.017116 -0.017116 3 Cl 0.249868 -0.017116 17.143992 -0.013181 4 Cl 0.249868 -0.017116 -0.013181 17.143992 Mulliken charges: 1 1 Al 1.011212 2 Br -0.284086 3 Cl -0.363563 4 Cl -0.363563 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 1.011212 2 Br -0.284086 3 Cl -0.363563 4 Cl -0.363563 Electronic spatial extent (au): = 1025.1261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3162 Tot= 0.3162 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3918 YY= -61.9703 ZZ= -60.9109 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3659 YY= -4.2126 ZZ= -3.1533 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 73.8005 XYY= 0.0000 XXY= 0.0000 XXZ= 19.4145 XZZ= 0.0000 YZZ= 0.0000 YYZ= 34.4632 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.1400 YYYY= -675.5279 ZZZZ= -842.4137 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3339 XXZZ= -151.3582 YYZZ= -267.9627 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.953886051990D+02 E-N=-3.181839990591D+03 KE= 1.163827737454D+03 Symmetry A1 KE= 6.161522208212D+02 Symmetry A2 KE= 4.568890032432D+01 Symmetry B1 KE= 6.631914925584D+01 Symmetry B2 KE= 4.356674670531D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 630 NPrTT= 2481 LenC2= 575 LenP2D= 1758. 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 0.000256590 -0.000444428 0.000000000 2 35 0.009241701 -0.016007096 0.000000000 3 17 0.009721582 0.016580441 0.000000000 4 17 -0.019219874 -0.000128917 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019219874 RMS 0.009490082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019219874 RMS 0.012424870 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 0.08882 R2 0.00000 0.17088 R3 0.00000 0.00000 0.17088 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 0.00902 ITU= 0 Eigenvalues --- 0.00902 0.08882 0.17088 0.17088 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-7.67877108D-03 EMin= 9.01551735D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09094339 RMS(Int)= 0.00001706 Iteration 2 RMS(Cart)= 0.00003196 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.15D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51645 -0.01848 0.00000 -0.19154 -0.19154 4.32491 R2 4.23299 -0.01922 0.00000 -0.10764 -0.10764 4.12535 R3 4.23299 -0.01922 0.00000 -0.10764 -0.10764 4.12535 A1 2.09440 0.00018 0.00000 0.00071 0.00071 2.09510 A2 2.09440 0.00018 0.00000 0.00071 0.00071 2.09510 A3 2.09440 -0.00036 0.00000 -0.00141 -0.00141 2.09298 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.019220 0.000015 NO RMS Force 0.012425 0.000010 NO Maximum Displacement 0.146622 0.000060 NO RMS Displacement 0.090948 0.000040 NO Predicted change in Energy=-4.069222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.146337 0.359027 0.000000 2 35 0 0.002016 2.341049 0.000000 3 17 0 0.056152 -1.532310 0.000000 4 17 0 3.329375 0.357486 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.288641 0.000000 3 Cl 2.183039 3.873737 0.000000 4 Cl 2.183039 3.873737 3.779592 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 -0.523725 2 35 0 0.000000 0.000000 1.764917 3 17 0 0.000000 1.889796 -1.616578 4 17 0 0.000000 -1.889796 -1.616578 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0233726 1.1613526 0.7378499 Standard basis: SDD (6D, 10F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 65 basis functions, 127 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 201.1583950667 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= 630 NPrTT= 2481 LenC2= 578 LenP2D= 1775. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 65 RedAO= T EigKep= 2.94D-02 NBF= 29 4 11 21 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 29 4 11 21 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) (A1) (B2) (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) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3228157. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1176.33727399 A.U. after 10 cycles NFock= 10 Conv=0.35D-09 -V/T= 2.0106 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 630 NPrTT= 2481 LenC2= 578 LenP2D= 1775. 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 0.003331484 -0.005770299 0.000000000 2 35 -0.000767970 0.001330162 0.000000000 3 17 0.003176066 0.004793794 0.000000000 4 17 -0.005739580 -0.000353657 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005770299 RMS 0.003067164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005739329 RMS 0.003155282 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= -4.52D-03 DEPred=-4.07D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 5.0454D-01 7.3401D-01 Trust test= 1.11D+00 RLast= 2.45D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.10823 R2 -0.00328 0.15099 R3 -0.00328 -0.01988 0.15099 A1 0.00134 0.00107 0.00107 0.25001 A2 0.00134 0.00107 0.00107 0.00001 0.25001 A3 -0.00267 -0.00214 -0.00214 -0.00002 -0.00002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25004 D1 0.00000 0.00902 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00902 0.10722 0.13194 0.17088 0.25000 Eigenvalues --- 0.25024 RFO step: Lambda=-3.97876566D-04 EMin= 9.01551735D-03 Quartic linear search produced a step of 0.11512. Iteration 1 RMS(Cart)= 0.02196575 RMS(Int)= 0.00002138 Iteration 2 RMS(Cart)= 0.00003739 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.23D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32491 0.00154 -0.02205 0.03842 0.01637 4.34127 R2 4.12535 -0.00574 -0.01239 -0.02869 -0.04108 4.08426 R3 4.12535 -0.00574 -0.01239 -0.02869 -0.04108 4.08426 A1 2.09510 0.00049 0.00008 0.00214 0.00222 2.09732 A2 2.09510 0.00049 0.00008 0.00214 0.00222 2.09732 A3 2.09298 -0.00098 -0.00016 -0.00428 -0.00444 2.08854 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005739 0.000015 NO RMS Force 0.003155 0.000010 NO Maximum Displacement 0.035872 0.000060 NO RMS Displacement 0.021949 0.000040 NO Predicted change in Energy=-2.602549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.149102 0.354237 0.000000 2 35 0 0.000451 2.343759 0.000000 3 17 0 0.073933 -1.520657 0.000000 4 17 0 3.310392 0.347914 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.297302 0.000000 3 Cl 2.161299 3.865114 0.000000 4 Cl 2.161299 3.865114 3.737141 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 -0.530213 2 35 0 0.000000 0.000000 1.767089 3 17 0 0.000000 1.868570 -1.616334 4 17 0 0.000000 -1.868570 -1.616334 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0696020 1.1593997 0.7431077 Standard basis: SDD (6D, 10F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 65 basis functions, 127 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 202.6889297745 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= 630 NPrTT= 2481 LenC2= 580 LenP2D= 1783. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 65 RedAO= T EigKep= 2.92D-02 NBF= 29 4 11 21 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 29 4 11 21 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) (A1) (B2) (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) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3228157. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1176.33752043 A.U. after 10 cycles NFock= 10 Conv=0.50D-10 -V/T= 2.0106 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 630 NPrTT= 2481 LenC2= 580 LenP2D= 1783. 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 -0.000280170 0.000485269 0.000000000 2 35 0.000158964 -0.000275333 0.000000000 3 17 -0.000043027 -0.000164799 0.000000000 4 17 0.000164233 -0.000045137 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485269 RMS 0.000198553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317927 RMS 0.000159143 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= -2.46D-04 DEPred=-2.60D-04 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 6.06D-02 DXNew= 8.4853D-01 1.8181D-01 Trust test= 9.47D-01 RLast= 6.06D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.10673 R2 -0.00114 0.15734 R3 -0.00114 -0.01354 0.15734 A1 0.00103 0.00170 0.00170 0.24990 A2 0.00103 0.00170 0.00170 -0.00010 0.24990 A3 -0.00206 -0.00339 -0.00339 0.00021 0.00021 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24958 D1 0.00000 0.00902 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00902 0.10660 0.14356 0.17088 0.24974 Eigenvalues --- 0.25000 RFO step: Lambda=-7.75824142D-07 EMin= 9.01551735D-03 Quartic linear search produced a step of -0.03296. Iteration 1 RMS(Cart)= 0.00081576 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.95D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34127 -0.00032 -0.00054 -0.00240 -0.00294 4.33833 R2 4.08426 0.00016 0.00135 -0.00031 0.00105 4.08531 R3 4.08426 0.00016 0.00135 -0.00031 0.00105 4.08531 A1 2.09732 0.00006 -0.00007 0.00032 0.00024 2.09756 A2 2.09732 0.00006 -0.00007 0.00032 0.00024 2.09756 A3 2.08854 -0.00012 0.00015 -0.00063 -0.00049 2.08806 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000318 0.000015 NO RMS Force 0.000159 0.000010 NO Maximum Displacement 0.001310 0.000060 NO RMS Displacement 0.000816 0.000040 NO Predicted change in Energy=-6.966899D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.148724 0.354891 0.000000 2 35 0 0.000851 2.343066 0.000000 3 17 0 0.073737 -1.520745 0.000000 4 17 0 3.310567 0.348040 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.295746 0.000000 3 Cl 2.161853 3.864498 0.000000 4 Cl 2.161853 3.864498 3.737569 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 -0.529245 2 35 0 0.000000 0.000000 1.766501 3 17 0 0.000000 1.868785 -1.616099 4 17 0 0.000000 -1.868785 -1.616099 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0691278 1.1600496 0.7433134 Standard basis: SDD (6D, 10F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 65 basis functions, 127 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 202.6759321389 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= 630 NPrTT= 2481 LenC2= 580 LenP2D= 1783. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 65 RedAO= T EigKep= 2.92D-02 NBF= 29 4 11 21 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 29 4 11 21 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) (A1) (B2) (A1) (B1) (B2) (A1) (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) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3228157. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1176.33752113 A.U. after 8 cycles NFock= 8 Conv=0.59D-09 -V/T= 2.0106 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 630 NPrTT= 2481 LenC2= 580 LenP2D= 1783. 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 -0.000030437 0.000052718 0.000000000 2 35 -0.000014898 0.000025804 0.000000000 3 17 0.000027102 -0.000036701 0.000000000 4 17 0.000018233 -0.000041821 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052718 RMS 0.000027013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113744 RMS 0.000054732 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= -7.01D-07 DEPred=-6.97D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.35D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.12384 R2 -0.00220 0.15539 R3 -0.00220 -0.01549 0.15539 A1 0.01441 -0.00469 -0.00469 0.24674 A2 0.01441 -0.00469 -0.00469 -0.00326 0.24674 A3 -0.02882 0.00938 0.00938 0.00651 0.00651 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.23698 D1 0.00000 0.00902 ITU= 0 1 1 0 Eigenvalues --- 0.00902 0.11310 0.13741 0.17088 0.24370 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.41634207D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02541 -0.02541 Iteration 1 RMS(Cart)= 0.00042665 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.67D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33833 0.00003 -0.00007 0.00015 0.00007 4.33840 R2 4.08531 0.00002 0.00003 0.00016 0.00018 4.08549 R3 4.08531 0.00002 0.00003 0.00016 0.00018 4.08549 A1 2.09756 0.00006 0.00001 0.00024 0.00025 2.09781 A2 2.09756 0.00006 0.00001 0.00024 0.00025 2.09781 A3 2.08806 -0.00011 -0.00001 -0.00049 -0.00050 2.08756 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000114 0.000015 NO RMS Force 0.000055 0.000010 NO Maximum Displacement 0.000615 0.000060 NO RMS Displacement 0.000427 0.000040 NO Predicted change in Energy=-4.703421D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.148600 0.355106 0.000000 2 35 0 0.000708 2.343314 0.000000 3 17 0 0.074033 -1.520882 0.000000 4 17 0 3.310538 0.347715 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.295785 0.000000 3 Cl 2.161950 3.864892 0.000000 4 Cl 2.161950 3.864892 3.737194 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 -0.529047 2 35 0 0.000000 0.000000 1.766737 3 17 0 0.000000 1.868597 -1.616417 4 17 0 0.000000 -1.868597 -1.616417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0695439 1.1596989 0.7432231 Standard basis: SDD (6D, 10F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 65 basis functions, 127 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 202.6715362677 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= 630 NPrTT= 2481 LenC2= 580 LenP2D= 1783. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 65 RedAO= T EigKep= 2.92D-02 NBF= 29 4 11 21 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 29 4 11 21 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) (A1) (B2) (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) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3228157. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1176.33752120 A.U. after 7 cycles NFock= 7 Conv=0.67D-09 -V/T= 2.0106 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 630 NPrTT= 2481 LenC2= 580 LenP2D= 1783. 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 -0.000012714 0.000022021 0.000000000 2 35 -0.000006520 0.000011294 0.000000000 3 17 0.000025496 -0.000007490 0.000000000 4 17 -0.000006262 -0.000025825 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025825 RMS 0.000013629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070397 RMS 0.000033123 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= -7.27D-08 DEPred=-4.70D-08 R= 1.55D+00 Trust test= 1.55D+00 RLast= 6.68D-04 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.12144 R2 -0.00264 0.16587 R3 -0.00264 -0.00501 0.16587 A1 0.00593 -0.00310 -0.00310 0.22327 A2 0.00593 -0.00310 -0.00310 -0.02673 0.22327 A3 -0.01185 0.00621 0.00621 0.05346 0.05346 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14309 D1 0.00000 0.00902 ITU= 0 0 1 1 0 Eigenvalues --- 0.00902 0.08302 0.12560 0.16331 0.17088 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.51020086D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.22267 -1.24411 0.02145 Iteration 1 RMS(Cart)= 0.00068097 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.75D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33840 0.00001 0.00015 -0.00016 -0.00001 4.33840 R2 4.08549 -0.00001 0.00020 -0.00020 0.00000 4.08550 R3 4.08549 -0.00001 0.00020 -0.00020 0.00000 4.08550 A1 2.09781 0.00004 0.00030 0.00009 0.00039 2.09821 A2 2.09781 0.00004 0.00030 0.00009 0.00039 2.09821 A3 2.08756 -0.00007 -0.00060 -0.00019 -0.00079 2.08677 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000070 0.000015 NO RMS Force 0.000033 0.000010 NO Maximum Displacement 0.001048 0.000060 NO RMS Displacement 0.000681 0.000040 NO Predicted change in Energy=-4.147783D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.148415 0.355427 0.000000 2 35 0 0.000525 2.343631 0.000000 3 17 0 0.074588 -1.520987 0.000000 4 17 0 3.310351 0.347182 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.295781 0.000000 3 Cl 2.161952 3.865328 0.000000 4 Cl 2.161952 3.865328 3.736338 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 -0.528740 2 35 0 0.000000 0.000000 1.767041 3 17 0 0.000000 1.868169 -1.616848 4 17 0 0.000000 -1.868169 -1.616848 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0704917 1.1592382 0.7431560 Standard basis: SDD (6D, 10F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 65 basis functions, 127 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 202.6771568259 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= 630 NPrTT= 2481 LenC2= 580 LenP2D= 1783. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 65 RedAO= T EigKep= 2.92D-02 NBF= 29 4 11 21 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 29 4 11 21 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) (A1) (B2) (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) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3228157. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1176.33752124 A.U. after 7 cycles NFock= 7 Conv=0.61D-09 -V/T= 2.0106 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 630 NPrTT= 2481 LenC2= 580 LenP2D= 1783. 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 0.000002315 -0.000004009 0.000000000 2 35 -0.000001638 0.000002838 0.000000000 3 17 0.000000958 0.000001334 0.000000000 4 17 -0.000001634 -0.000000162 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004009 RMS 0.000001769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003277 RMS 0.000001530 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= -4.19D-08 DEPred=-4.15D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 9.67D-04 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.11935 R2 -0.00026 0.15710 R3 -0.00026 -0.01378 0.15710 A1 0.00447 -0.00215 -0.00215 0.22311 A2 0.00447 -0.00215 -0.00215 -0.02689 0.22311 A3 -0.00895 0.00430 0.00430 0.05377 0.05377 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14245 D1 0.00000 0.00902 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00902 0.08434 0.12255 0.14446 0.17088 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: 1.01258 -0.02056 -0.00147 0.00946 Iteration 1 RMS(Cart)= 0.00001015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.77D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33840 0.00000 0.00003 0.00000 0.00003 4.33842 R2 4.08550 0.00000 -0.00001 0.00000 -0.00001 4.08549 R3 4.08550 0.00000 -0.00001 0.00000 -0.00001 4.08549 A1 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A2 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A3 2.08677 0.00000 0.00000 0.00000 0.00000 2.08677 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000016 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-6.355071D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2958 -DE/DX = 0.0 ! ! R2 R(1,3) 2.162 -DE/DX = 0.0 ! ! R3 R(1,4) 2.162 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.2185 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.2185 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.563 -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 1.148415 0.355427 0.000000 2 35 0 0.000525 2.343631 0.000000 3 17 0 0.074588 -1.520987 0.000000 4 17 0 3.310351 0.347182 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.295781 0.000000 3 Cl 2.161952 3.865328 0.000000 4 Cl 2.161952 3.865328 3.736338 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 -0.528740 2 35 0 0.000000 0.000000 1.767041 3 17 0 0.000000 1.868169 -1.616848 4 17 0 0.000000 -1.868169 -1.616848 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0704917 1.1592382 0.7431560 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58907-101.58907 -56.16801 -9.48759 -9.48759 Alpha occ. eigenvalues -- -7.24776 -7.24776 -7.24102 -7.24101 -7.24020 Alpha occ. eigenvalues -- -7.24020 -4.27312 -2.82550 -2.82384 -2.82383 Alpha occ. eigenvalues -- -0.85683 -0.84418 -0.83205 -0.47767 -0.40769 Alpha occ. eigenvalues -- -0.40269 -0.37320 -0.35360 -0.35096 -0.34984 Alpha occ. eigenvalues -- -0.33651 -0.32903 Alpha virt. eigenvalues -- -0.10743 -0.08486 0.02044 0.03414 0.04770 Alpha virt. eigenvalues -- 0.06005 0.06941 0.15976 0.29335 0.32180 Alpha virt. eigenvalues -- 0.32374 0.45074 0.45462 0.46354 0.62724 Alpha virt. eigenvalues -- 0.63790 0.63925 0.71136 0.71211 0.71242 Alpha virt. eigenvalues -- 0.84743 0.86366 4.56419 4.58204 4.61504 Alpha virt. eigenvalues -- 4.63709 5.87847 5.92479 5.96467 5.96777 Alpha virt. eigenvalues -- 5.98511 6.00421 6.51929 8.74967 8.75776 Alpha virt. eigenvalues -- 121.99177 218.32985 218.33683 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.212941 0.260500 0.259391 0.259391 2 Br 0.260500 7.067099 -0.023434 -0.023434 3 Cl 0.259391 -0.023434 17.146166 -0.018600 4 Cl 0.259391 -0.023434 -0.018600 17.146166 Mulliken charges: 1 1 Al 1.007778 2 Br -0.280732 3 Cl -0.363523 4 Cl -0.363523 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 1.007778 2 Br -0.280732 3 Cl -0.363523 4 Cl -0.363523 Electronic spatial extent (au): = 959.7403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3933 Tot= 0.3933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1002 YY= -61.2110 ZZ= -60.2527 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0878 YY= -4.0231 ZZ= -3.0647 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 70.5919 XYY= 0.0000 XXY= 0.0000 XXZ= 18.7873 XZZ= 0.0000 YZZ= 0.0000 YYZ= 32.8745 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.3160 YYYY= -630.1959 ZZZZ= -785.0287 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -113.6998 XXZZ= -141.4805 YYZZ= -249.2914 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.026771568259D+02 E-N=-3.196601353058D+03 KE= 1.164048707838D+03 Symmetry A1 KE= 6.162906770138D+02 Symmetry A2 KE= 4.568848302681D+01 Symmetry B1 KE= 6.628525230504D+01 Symmetry B2 KE= 4.357842954921D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\SDD\Al1Br1Cl2\SCAN-USER-1\28-Jan-2014 \0\\# opt=tight b3lyp/sdd geom=connectivity int=ultrafine scf=conver=9 \\Title Card Required\\0,1\Al,1.1484152828,0.3554268205,0.\Br,0.000524 8216,2.3436314192,0.\Cl,0.0745877487,-1.5209872998,0.\Cl,3.3103513461, 0.3471816858,0.\\Version=ES64L-G09RevD.01\State=1-A1\HF=-1176.3375212\ RMSD=6.092e-10\RMSF=1.769e-06\Dipole=-0.0773703,0.1340093,0.\Quadrupol e=-2.8129187,-2.4566573,5.269576,-0.3085314,0.,0.\PG=C02V [C2(Al1Br1), SGV(Cl2)]\\@ KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 1 minutes 6.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 17:26:17 2014.