Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106956/Gau-9560.inp" -scrdir="/home/scan-user-1/run/106956/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9561. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 7-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9036222.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput integral=grid=ul trafine ---------------------------------------------------------------------- 1/14=-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=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-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; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; -------------- LL_AlCl2Br_OPT -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -0.55573 Cl 0. 1.9399 -1.67573 Cl 0. -1.9399 -1.67573 Br 0. 0. 1.83427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.24 estimate D2E/DX2 ! ! R2 R(1,3) 2.24 estimate D2E/DX2 ! ! R3 R(1,4) 2.39 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 0.000000 0.000000 -0.555732 2 17 0 0.000000 1.939897 -1.675732 3 17 0 0.000000 -1.939897 -1.675732 4 35 0 0.000000 0.000000 1.834268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.240000 0.000000 3 Cl 2.240000 3.879794 0.000000 4 Br 2.390000 4.010399 4.010399 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 17 0 0.000000 1.939897 -1.675732 3 17 0 0.000000 -1.939897 -1.675732 4 35 0 0.000000 0.000000 1.834268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9202091 1.0767653 0.6899006 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 195.3886054082 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 185 LenP2D= 1290. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 4.39D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=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) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2833740. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1176.17460920 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.54300-101.54300 -56.18106 -9.47437 -9.47436 Alpha occ. eigenvalues -- -7.23477 -7.23476 -7.22949 -7.22947 -7.22878 Alpha occ. eigenvalues -- -7.22878 -4.26428 -2.82052 -2.81584 -2.81532 Alpha occ. eigenvalues -- -0.83084 -0.82360 -0.77861 -0.46226 -0.39858 Alpha occ. eigenvalues -- -0.38682 -0.35849 -0.34720 -0.34454 -0.34204 Alpha occ. eigenvalues -- -0.32677 -0.31943 Alpha virt. eigenvalues -- -0.11351 -0.08093 0.02389 0.02545 0.07998 Alpha virt. eigenvalues -- 0.14535 0.15120 0.15520 0.34377 0.34846 Alpha virt. eigenvalues -- 0.35231 0.36665 0.39285 0.46945 0.47129 Alpha virt. eigenvalues -- 0.47348 0.49349 0.51667 0.51968 0.55288 Alpha virt. eigenvalues -- 0.56217 0.56816 0.61127 0.64933 0.85267 Alpha virt. eigenvalues -- 0.85320 0.85334 0.85569 0.87644 0.88637 Alpha virt. eigenvalues -- 0.90881 0.94010 1.12212 1.17843 18.86572 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.256120 0.334373 0.334373 0.373923 2 Cl 0.334373 16.948907 -0.012604 -0.013249 3 Cl 0.334373 -0.012604 16.948907 -0.013249 4 Br 0.373923 -0.013249 -0.013249 6.838935 Mulliken charges: 1 1 Al 0.701212 2 Cl -0.257426 3 Cl -0.257426 4 Br -0.186360 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.701212 2 Cl -0.257426 3 Cl -0.257426 4 Br -0.186360 Electronic spatial extent (au): = 1020.6459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1569 Tot= 0.1569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0931 YY= -58.7768 ZZ= -58.3771 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6559 YY= -3.0278 ZZ= -2.6281 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 71.2079 XYY= 0.0000 XXY= 0.0000 XXZ= 19.3774 XZZ= 0.0000 YZZ= 0.0000 YYZ= 27.0508 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.6658 YYYY= -649.1401 ZZZZ= -829.3023 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1533 XXZZ= -151.0398 YYZZ= -252.3128 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.953886054082D+02 E-N=-3.182967416530D+03 KE= 1.164484868259D+03 Symmetry A1 KE= 6.166191148240D+02 Symmetry A2 KE= 4.562220949340D+01 Symmetry B1 KE= 6.623295356651D+01 Symmetry B2 KE= 4.360105903755D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 185 LenP2D= 1290. 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 -0.010888444 2 17 0.000000000 -0.033226835 0.018898550 3 17 0.000000000 0.033226835 0.018898550 4 35 0.000000000 0.000000000 -0.026908656 ------------------------------------------------------------------- Cartesian Forces: Max 0.033226835 RMS 0.017712965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038224558 RMS 0.022825540 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 0.17088 R2 0.00000 0.17088 R3 0.00000 0.00000 0.08882 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 0.00373 ITU= 0 Eigenvalues --- 0.00373 0.08882 0.17088 0.17088 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-2.17251035D-02 EMin= 3.72915823D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.807 Iteration 1 RMS(Cart)= 0.11310581 RMS(Int)= 0.00003772 Iteration 2 RMS(Cart)= 0.00006976 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.96D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.03822 0.00000 -0.16025 -0.16025 4.07273 R2 4.23299 -0.03822 0.00000 -0.16025 -0.16025 4.07273 R3 4.51645 -0.02691 0.00000 -0.19655 -0.19655 4.31989 A1 2.09440 -0.00070 0.00000 -0.00207 -0.00207 2.09233 A2 2.09440 0.00035 0.00000 0.00103 0.00103 2.09543 A3 2.09440 0.00035 0.00000 0.00103 0.00103 2.09543 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.038225 0.000450 NO RMS Force 0.022826 0.000300 NO Maximum Displacement 0.185652 0.001800 NO RMS Displacement 0.113109 0.001200 NO Predicted change in Energy=-1.143750D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.549964 2 17 0 0.000000 1.865340 -1.629494 3 17 0 0.000000 -1.865340 -1.629494 4 35 0 0.000000 0.000000 1.736026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.155198 0.000000 3 Cl 2.155198 3.730681 0.000000 4 Br 2.285990 3.847885 3.847885 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 -0.528117 2 17 0 0.000000 1.865340 -1.607647 3 17 0 0.000000 -1.865340 -1.607647 4 35 0 0.000000 0.000000 1.757873 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0767760 1.1716941 0.7490745 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 203.3157893451 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1311. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.97D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2833740. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1176.18745145 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0098 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1311. 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 -0.013977109 2 17 0.000000000 -0.017288659 0.009681787 3 17 0.000000000 0.017288659 0.009681787 4 35 0.000000000 0.000000000 -0.005386465 ------------------------------------------------------------------- Cartesian Forces: Max 0.017288659 RMS 0.009172618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019813032 RMS 0.010790170 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= -1.28D-02 DEPred=-1.14D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.12D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14292 R2 -0.02796 0.14292 R3 -0.00004 -0.00004 0.10958 A1 -0.00128 -0.00128 -0.00088 0.24998 A2 0.00064 0.00064 0.00044 0.00001 0.24999 A3 0.00064 0.00064 0.00044 0.00001 -0.00001 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24999 D1 0.00000 0.00373 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.10957 0.11493 0.17088 0.25000 Eigenvalues --- 0.25001 RFO step: Lambda=-1.69472911D-03 EMin= 3.72915823D-03 Quartic linear search produced a step of 0.53863. Iteration 1 RMS(Cart)= 0.07267054 RMS(Int)= 0.00007220 Iteration 2 RMS(Cart)= 0.00012800 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.70D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07273 -0.01981 -0.08632 -0.05502 -0.14133 3.93140 R2 4.07273 -0.01981 -0.08632 -0.05502 -0.14133 3.93140 R3 4.31989 -0.00539 -0.10587 0.09405 -0.01182 4.30808 A1 2.09233 -0.00076 -0.00111 -0.00321 -0.00433 2.08800 A2 2.09543 0.00038 0.00056 0.00161 0.00216 2.09759 A3 2.09543 0.00038 0.00056 0.00161 0.00216 2.09759 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.019813 0.000450 NO RMS Force 0.010790 0.000300 NO Maximum Displacement 0.126594 0.001800 NO RMS Displacement 0.072635 0.001200 NO Predicted change in Energy=-3.364008D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.565186 2 17 0 0.000000 1.798350 -1.611146 3 17 0 0.000000 -1.798350 -1.611146 4 35 0 0.000000 0.000000 1.714551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.080407 0.000000 3 Cl 2.080407 3.596699 0.000000 4 Br 2.279737 3.780784 3.780784 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 -0.539367 2 17 0 0.000000 1.798350 -1.585328 3 17 0 0.000000 -1.798350 -1.585328 4 35 0 0.000000 0.000000 1.740369 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2343830 1.1980121 0.7798688 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 209.3830598786 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.62D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2833740. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1176.19006506 A.U. after 11 cycles NFock= 11 Conv=0.10D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.004995631 2 17 0.000000000 0.002680036 -0.001209160 3 17 0.000000000 -0.002680036 -0.001209160 4 35 0.000000000 0.000000000 -0.002577310 ------------------------------------------------------------------- Cartesian Forces: Max 0.004995631 RMS 0.002018419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002924608 RMS 0.001878079 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= -2.61D-03 DEPred=-3.36D-03 R= 7.77D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 8.4853D-01 6.0089D-01 Trust test= 7.77D-01 RLast= 2.00D-01 DXMaxT set to 6.01D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16562 R2 -0.00526 0.16562 R3 0.00536 0.00536 0.10957 A1 0.00166 0.00166 0.00004 0.25021 A2 -0.00083 -0.00083 -0.00002 -0.00010 0.25005 A3 -0.00083 -0.00083 -0.00002 -0.00010 0.00005 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25005 D1 0.00000 0.00373 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.10846 0.16137 0.17088 0.25000 Eigenvalues --- 0.25040 RFO step: Lambda=-8.02593665D-05 EMin= 3.72915823D-03 Quartic linear search produced a step of -0.10751. Iteration 1 RMS(Cart)= 0.01200088 RMS(Int)= 0.00000603 Iteration 2 RMS(Cart)= 0.00001038 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.33D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93140 0.00292 0.01519 0.00152 0.01672 3.94812 R2 3.93140 0.00292 0.01519 0.00152 0.01672 3.94812 R3 4.30808 -0.00258 0.00127 -0.02669 -0.02542 4.28266 A1 2.08800 0.00079 0.00047 0.00244 0.00290 2.09090 A2 2.09759 -0.00040 -0.00023 -0.00122 -0.00145 2.09614 A3 2.09759 -0.00040 -0.00023 -0.00122 -0.00145 2.09614 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002925 0.000450 NO RMS Force 0.001878 0.000300 NO Maximum Displacement 0.017340 0.001800 NO RMS Displacement 0.012008 0.001200 NO Predicted change in Energy=-8.926661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.560908 2 17 0 0.000000 1.807519 -1.608697 3 17 0 0.000000 -1.807519 -1.608697 4 35 0 0.000000 0.000000 1.705375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.089255 0.000000 3 Cl 2.089255 3.615037 0.000000 4 Br 2.266284 3.774944 3.774944 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 -0.532867 2 17 0 0.000000 1.807519 -1.580656 3 17 0 0.000000 -1.807519 -1.580656 4 35 0 0.000000 0.000000 1.733416 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2117715 1.2069456 0.7808449 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.8682038572 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.67D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2833740. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1176.19013781 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.000938839 2 17 0.000000000 -0.000025943 0.000077322 3 17 0.000000000 0.000025943 0.000077322 4 35 0.000000000 0.000000000 0.000784196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938839 RMS 0.000354693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000784196 RMS 0.000305341 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= -7.27D-05 DEPred=-8.93D-05 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 3.49D-02 DXNew= 1.0106D+00 1.0470D-01 Trust test= 8.15D-01 RLast= 3.49D-02 DXMaxT set to 6.01D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17218 R2 0.00131 0.17218 R3 -0.00340 -0.00340 0.12814 A1 -0.00028 -0.00028 0.00228 0.24827 A2 0.00014 0.00014 -0.00114 0.00086 0.24957 A3 0.00014 0.00014 -0.00114 0.00086 -0.00043 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24957 D1 0.00000 0.00373 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.12757 0.17088 0.17399 0.24748 Eigenvalues --- 0.25000 RFO step: Lambda=-2.48913547D-06 EMin= 3.72915823D-03 Quartic linear search produced a step of -0.11340. Iteration 1 RMS(Cart)= 0.00180946 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.43D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94812 -0.00006 -0.00190 0.00167 -0.00023 3.94789 R2 3.94812 -0.00006 -0.00190 0.00167 -0.00023 3.94789 R3 4.28266 0.00078 0.00288 0.00321 0.00609 4.28874 A1 2.09090 0.00014 -0.00033 0.00085 0.00052 2.09142 A2 2.09614 -0.00007 0.00016 -0.00042 -0.00026 2.09588 A3 2.09614 -0.00007 0.00016 -0.00042 -0.00026 2.09588 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000784 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.004067 0.001800 NO RMS Displacement 0.001809 0.001200 NO Predicted change in Energy=-2.458505D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.561978 2 17 0 0.000000 1.807684 -1.609238 3 17 0 0.000000 -1.807684 -1.609238 4 35 0 0.000000 0.000000 1.707528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.089133 0.000000 3 Cl 2.089133 3.615368 0.000000 4 Br 2.269506 3.777388 3.777388 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 -0.534461 2 17 0 0.000000 1.807684 -1.581722 3 17 0 0.000000 -1.807684 -1.581722 4 35 0 0.000000 0.000000 1.735044 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2113664 1.2048572 0.7799199 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.8190873788 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.67D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2833740. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1176.19014015 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.000091750 2 17 0.000000000 -0.000018293 0.000076094 3 17 0.000000000 0.000018293 0.000076094 4 35 0.000000000 0.000000000 -0.000060439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091750 RMS 0.000045019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149159 RMS 0.000078241 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= -2.34D-06 DEPred=-2.46D-06 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 6.13D-03 DXNew= 1.0106D+00 1.8390D-02 Trust test= 9.51D-01 RLast= 6.13D-03 DXMaxT set to 6.01D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17587 R2 0.00500 0.17587 R3 0.00558 0.00558 0.14183 A1 0.00039 0.00039 -0.02108 0.23965 A2 -0.00019 -0.00019 0.01054 0.00518 0.24741 A3 -0.00019 -0.00019 0.01054 0.00518 -0.00259 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24741 D1 0.00000 0.00373 ITU= 1 1 1 1 0 Eigenvalues --- 0.00373 0.13382 0.17088 0.18214 0.24121 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.88897444D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95573 0.04427 Iteration 1 RMS(Cart)= 0.00054075 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.26D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94789 -0.00005 0.00001 -0.00030 -0.00029 3.94760 R2 3.94789 -0.00005 0.00001 -0.00030 -0.00029 3.94760 R3 4.28874 -0.00006 -0.00027 0.00000 -0.00027 4.28848 A1 2.09142 0.00015 -0.00002 0.00064 0.00061 2.09203 A2 2.09588 -0.00007 0.00001 -0.00032 -0.00031 2.09558 A3 2.09588 -0.00007 0.00001 -0.00032 -0.00031 2.09558 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.000797 0.001800 YES RMS Displacement 0.000541 0.001200 YES Predicted change in Energy=-9.241428D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0891 -DE/DX = -0.0001 ! ! R2 R(1,3) 2.0891 -DE/DX = -0.0001 ! ! R3 R(1,4) 2.2695 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 119.8293 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 120.0854 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 120.0854 -DE/DX = -0.0001 ! ! 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 -0.561978 2 17 0 0.000000 1.807684 -1.609238 3 17 0 0.000000 -1.807684 -1.609238 4 35 0 0.000000 0.000000 1.707528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.089133 0.000000 3 Cl 2.089133 3.615368 0.000000 4 Br 2.269506 3.777388 3.777388 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 -0.534461 2 17 0 0.000000 1.807684 -1.581722 3 17 0 0.000000 -1.807684 -1.581722 4 35 0 0.000000 0.000000 1.735044 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2113664 1.2048572 0.7799199 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53976-101.53976 -56.14800 -9.47372 -9.47370 Alpha occ. eigenvalues -- -7.23330 -7.23328 -7.22899 -7.22898 -7.22815 Alpha occ. eigenvalues -- -7.22815 -4.23875 -2.79428 -2.79032 -2.78984 Alpha occ. eigenvalues -- -0.84466 -0.83292 -0.78137 -0.46804 -0.40754 Alpha occ. eigenvalues -- -0.39281 -0.36948 -0.35309 -0.35098 -0.34723 Alpha occ. eigenvalues -- -0.32711 -0.31730 Alpha virt. eigenvalues -- -0.07146 -0.05949 0.04771 0.05091 0.08900 Alpha virt. eigenvalues -- 0.14392 0.16492 0.17407 0.33294 0.33747 Alpha virt. eigenvalues -- 0.36290 0.37749 0.37981 0.45480 0.45955 Alpha virt. eigenvalues -- 0.46164 0.48495 0.53244 0.55039 0.56068 Alpha virt. eigenvalues -- 0.59623 0.61683 0.62010 0.65792 0.84732 Alpha virt. eigenvalues -- 0.84891 0.84923 0.85565 0.89706 0.91339 Alpha virt. eigenvalues -- 0.95076 0.99836 1.19895 1.27342 19.06119 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.271455 0.385442 0.385442 0.419339 2 Cl 0.385442 16.844594 -0.019548 -0.019389 3 Cl 0.385442 -0.019548 16.844594 -0.019389 4 Br 0.419339 -0.019389 -0.019389 6.775561 Mulliken charges: 1 1 Al 0.538322 2 Cl -0.191099 3 Cl -0.191099 4 Br -0.156123 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.538322 2 Cl -0.191099 3 Cl -0.191099 4 Br -0.156123 Electronic spatial extent (au): = 910.3520 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1069 Tot= 0.1069 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5847 YY= -56.7546 ZZ= -56.8408 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8087 YY= -2.3613 ZZ= -2.4474 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.1873 XYY= 0.0000 XXY= 0.0000 XXZ= 17.9085 XZZ= 0.0000 YZZ= 0.0000 YYZ= 23.3289 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.2437 YYYY= -563.9149 ZZZZ= -740.0977 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.5779 XXZZ= -135.6544 YYZZ= -220.9241 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.088190873788D+02 E-N=-3.210399273530D+03 KE= 1.164927233382D+03 Symmetry A1 KE= 6.168571842166D+02 Symmetry A2 KE= 4.563150220682D+01 Symmetry B1 KE= 6.619362051578D+01 Symmetry B2 KE= 4.362449264431D+02 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\Gen\Al1Br1Cl2\SCAN-USER-1\07-Mar-2015 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput integral=gri d=ultrafine\\LL_AlCl2Br_OPT\\0,1\Al,0.,0.,-0.5619777974\Cl,0.,1.807684 154,-1.6092384278\Cl,0.,-1.807684154,-1.6092384278\Br,0.,0.,1.70752781 3\\Version=ES64L-G09RevD.01\State=1-A1\HF=-1176.1901401\RMSD=4.737e-09 \RMSF=4.502e-05\Dipole=0.,0.,-0.0420705\Quadrupole=3.5751185,-1.755543 8,-1.8195746,0.,0.,0.\PG=C02V [C2(Al1Br1),SGV(Cl2)]\\@ MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 0 minutes 42.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Sat Mar 7 15:24:58 2015.