Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4168. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64W-G09RevD.01 13-Apr-2013 03-May-2019 ****************************************** %chk=H:\2nd Yr Inorganic Comp\Al.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt freq b3lyp/gen geom=connectivity gfinput pseudo=read ---------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -- Al -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.82037 0. 0. Cl 0. -0.82358 0. Cl 0. 0.82358 0. Br -2.18139 0. -1.96462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1625 estimate D2E/DX2 ! ! R2 R(1,3) 1.1625 estimate D2E/DX2 ! ! R3 R(1,4) 2.39 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.2236 estimate D2E/DX2 ! ! A2 A(2,1,4) 113.6962 estimate D2E/DX2 ! ! A3 A(3,1,4) 113.6962 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -101.3778 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 -0.820373 0.000000 0.000000 2 17 0 0.000000 -0.823580 0.000000 3 17 0 0.000000 0.823580 0.000000 4 35 0 -2.181395 0.000000 -1.964617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 1.162452 0.000000 3 Cl 1.162452 1.647160 0.000000 4 Br 2.390000 3.049014 3.049014 0.000000 Stoichiometry AlBrCl2 Framework group CS[SG(AlBr),X(Cl2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.838556 -0.240770 0.000000 2 17 0 0.838556 -1.061142 0.823580 3 17 0 0.838556 -1.061142 -0.823580 4 35 0 -1.126061 1.120252 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3762925 1.4567970 1.3029039 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 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 3 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 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 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+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 A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 27 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7501546281 Hartrees. Warning! Cl atom 2 may be hypervalent but has no d functions. Warning! Cl atom 3 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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 664. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 2.25D-03 NBF= 27 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 27 15 ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1295999. 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) = -282.242029828 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0617 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -56.20617 -4.58674 -3.13157 -3.11529 -3.03604 Alpha occ. eigenvalues -- -1.17853 -0.83865 -0.73766 -0.65615 -0.63776 Alpha occ. eigenvalues -- -0.47659 -0.42444 -0.39727 -0.32960 -0.28328 Alpha occ. eigenvalues -- -0.27270 -0.17084 Alpha virt. eigenvalues -- -0.10974 0.02430 0.06155 0.06914 0.09146 Alpha virt. eigenvalues -- 0.11278 0.24146 0.25991 0.30756 0.37237 Alpha virt. eigenvalues -- 0.37747 0.47682 0.53425 0.54974 0.55627 Alpha virt. eigenvalues -- 0.67879 0.72634 0.73824 0.77509 0.81044 Alpha virt. eigenvalues -- 0.82550 1.73468 18.86052 19.12787 19.36394 Condensed to atoms (all electrons): 1 2 3 4 1 Al 13.612143 0.324776 0.324776 0.347092 2 Cl 0.324776 8.068689 -2.278412 -0.043474 3 Cl 0.324776 -2.278412 8.068689 -0.043474 4 Br 0.347092 -0.043474 -0.043474 6.987910 Mulliken charges: 1 1 Al -1.608787 2 Cl 0.928421 3 Cl 0.928421 4 Br -0.248054 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -1.608787 2 Cl 0.928421 3 Cl 0.928421 4 Br -0.248054 Electronic spatial extent (au): = 334.7644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7991 Y= -1.4629 Z= 0.0000 Tot= 4.0710 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3334 YY= -49.6163 ZZ= -55.3488 XY= 2.9961 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4328 YY= 0.1499 ZZ= -5.5827 XY= 2.9961 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.6620 YYY= 17.6677 ZZZ= 0.0000 XYY= -7.2795 XXY= 7.2775 XXZ= 0.0000 XZZ= -14.5681 YZZ= 13.5519 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.6738 YYYY= -333.0260 ZZZZ= -190.5754 XXXY= 119.6611 XXXZ= 0.0000 YYYX= 125.2376 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.1109 XXZZ= -86.2699 YYZZ= -92.8840 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 47.9680 N-N= 1.357501546281D+02 E-N=-9.325829066902D+02 KE= 2.658430069838D+02 Symmetry A' KE= 2.341472810570D+02 Symmetry A" KE= 3.169572592685D+01 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 664. 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 -4.176648043 0.000000000 -0.061912700 2 17 2.094166006 -3.139537483 0.024569497 3 17 2.094166006 3.139537483 0.024569497 4 35 -0.011683970 0.000000000 0.012773706 ------------------------------------------------------------------- Cartesian Forces: Max 4.176648043 RMS 1.956488836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 3.702220742 RMS 2.025265838 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 17.34000 R2 0.00000 17.34000 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 --- 0.08435 0.08882 0.25000 0.25000 17.34000 Eigenvalues --- 17.34000 RFO step: Lambda=-2.01369238D+00 EMin= 8.43539144D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.13753093 RMS(Int)= 0.01571611 Iteration 2 RMS(Cart)= 0.01274084 RMS(Int)= 0.00070672 Iteration 3 RMS(Cart)= 0.00014884 RMS(Int)= 0.00069290 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00069290 ClnCor: largest displacement from symmetrization is 2.28D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19672 3.70222 0.00000 0.11556 0.11556 2.31228 R2 2.19672 3.70222 0.00000 0.11556 0.11556 2.31228 R3 4.51645 -0.00385 0.00000 -0.00110 -0.00110 4.51534 A1 1.57470 0.81687 0.00000 0.22638 0.22764 1.80234 A2 1.98437 -0.30009 0.00000 -0.07639 -0.07583 1.90854 A3 1.98437 -0.30009 0.00000 -0.07639 -0.07583 1.90854 D1 -1.76938 -0.67204 0.00000 -0.19350 -0.19244 -1.96181 Item Value Threshold Converged? Maximum Force 3.702221 0.000450 NO RMS Force 2.025266 0.000300 NO Maximum Displacement 0.256605 0.001800 NO RMS Displacement 0.145914 0.001200 NO Predicted change in Energy=-9.768999D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.788692 0.000000 0.016163 2 17 0 -0.029964 -0.959370 -0.017711 3 17 0 -0.029964 0.959370 -0.017711 4 35 0 -2.153147 0.000000 -1.945359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 1.223603 0.000000 3 Cl 1.223603 1.918739 0.000000 4 Br 2.389415 3.023925 3.023925 0.000000 Stoichiometry AlBrCl2 Framework group CS[SG(AlBr),X(Cl2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.862377 -0.229560 0.000000 2 17 0 0.862377 -0.989044 0.959370 3 17 0 0.862377 -0.989044 -0.959370 4 35 0 -1.158049 1.046050 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1724135 1.5155480 1.2900835 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 27 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.5274724772 Hartrees. Warning! Cl atom 2 may be hypervalent but has no d functions. Warning! Cl atom 3 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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 664. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 2.81D-03 NBF= 27 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 27 15 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999731 0.000000 0.000000 -0.023193 Ang= -2.66 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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=1295999. 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) = -283.239424465 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0708 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 664. 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 -2.914114320 0.000000000 0.066729043 2 17 1.467312834 -2.367548575 -0.035389675 3 17 1.467312834 2.367548575 -0.035389675 4 35 -0.020511348 0.000000000 0.004050306 ------------------------------------------------------------------- Cartesian Forces: Max 2.914114320 RMS 1.414686168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.767105993 RMS 1.492196090 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= -9.97D-01 DEPred=-9.77D-01 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 5.0454D-01 1.0694D+00 Trust test= 1.02D+00 RLast= 3.56D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 11.08133 R2 -6.25867 11.08133 R3 -0.02736 -0.02736 0.08918 A1 0.76888 0.76888 -0.01316 0.72094 A2 -0.37648 -0.37648 0.00596 -0.21398 0.34713 A3 -0.37648 -0.37648 0.00596 -0.21398 0.09713 D1 -0.75692 -0.75692 0.00994 -0.36044 0.16316 A3 D1 A3 0.34713 D1 0.16316 0.27582 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.19579582 RMS(Int)= 0.12880457 Iteration 2 RMS(Cart)= 0.10401830 RMS(Int)= 0.02361584 Iteration 3 RMS(Cart)= 0.01739891 RMS(Int)= 0.00273106 Iteration 4 RMS(Cart)= 0.00038490 RMS(Int)= 0.00270897 Iteration 5 RMS(Cart)= 0.00000188 RMS(Int)= 0.00270897 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00270897 ClnCor: largest displacement from symmetrization is 1.65D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31228 2.76711 0.23112 0.00000 0.23112 2.54339 R2 2.31228 2.76711 0.23112 0.00000 0.23112 2.54339 R3 4.51534 0.00839 -0.00221 0.00000 -0.00221 4.51313 A1 1.80234 0.37322 0.45528 0.00000 0.46018 2.26252 A2 1.90854 -0.09927 -0.15166 0.00000 -0.14967 1.75887 A3 1.90854 -0.09927 -0.15166 0.00000 -0.14967 1.75887 D1 -1.96181 -0.33722 -0.38487 0.00000 -0.38046 -2.34228 Item Value Threshold Converged? Maximum Force 2.767106 0.000450 NO RMS Force 1.492196 0.000300 NO Maximum Displacement 0.488696 0.001800 NO RMS Displacement 0.296144 0.001200 NO Predicted change in Energy=-7.849694D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.683200 0.000000 0.041493 2 17 0 -0.118776 -1.217976 -0.055577 3 17 0 -0.118776 1.217976 -0.055577 4 35 0 -2.081015 0.000000 -1.894955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 1.345906 0.000000 3 Cl 1.345906 2.435953 0.000000 4 Br 2.388246 2.952484 2.952484 0.000000 Stoichiometry AlBrCl2 Framework group CS[SG(AlBr),X(Cl2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.915698 -0.210441 0.000000 2 17 0 0.915698 -0.783150 1.217976 3 17 0 0.915698 -0.783150 -1.217976 4 35 0 -1.229651 0.838938 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6759919 1.6865715 1.2663929 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 27 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 119.9305540078 Hartrees. Warning! Cl atom 2 may be hypervalent but has no d functions. Warning! Cl atom 3 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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 663. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 5.17D-03 NBF= 27 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 27 15 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997819 0.000000 0.000000 -0.066007 Ang= -7.57 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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=1295999. 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) = -284.351294113 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0840 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 663. 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 -1.289159726 0.000000000 0.151436506 2 17 0.661605443 -1.469550741 -0.069867214 3 17 0.661605443 1.469550741 -0.069867214 4 35 -0.034051161 0.000000000 -0.011702077 ------------------------------------------------------------------- Cartesian Forces: Max 1.469550741 RMS 0.757766860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.612360299 RMS 0.863649261 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 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 10.53299 R2 -6.80701 10.53299 R3 -0.02823 -0.02823 0.08934 A1 0.25089 0.25089 -0.00889 0.39456 A2 -0.16668 -0.16668 0.00447 -0.07412 0.28774 A3 -0.16668 -0.16668 0.00447 -0.07412 0.03774 D1 -0.33693 -0.33693 0.00618 -0.10524 0.05314 A3 D1 A3 0.28774 D1 0.05314 0.07709 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.208 exceeds DXMaxT= 0.505 scaled by 0.835 Quartic linear search produced a step of 1.67057. Iteration 1 RMS(Cart)= 0.22907955 RMS(Int)= 0.30061042 Iteration 2 RMS(Cart)= 0.17269551 RMS(Int)= 0.19362166 Iteration 3 RMS(Cart)= 0.09870851 RMS(Int)= 0.09057744 Iteration 4 RMS(Cart)= 0.07642622 RMS(Int)= 0.02493471 Iteration 5 RMS(Cart)= 0.01278219 RMS(Int)= 0.02366988 Iteration 6 RMS(Cart)= 0.00470885 RMS(Int)= 0.02358984 Iteration 7 RMS(Cart)= 0.00215639 RMS(Int)= 0.02357361 Iteration 8 RMS(Cart)= 0.00094026 RMS(Int)= 0.02357055 Iteration 9 RMS(Cart)= 0.00042044 RMS(Int)= 0.02356994 Iteration 10 RMS(Cart)= 0.00018630 RMS(Int)= 0.02356982 Iteration 11 RMS(Cart)= 0.00008295 RMS(Int)= 0.02356980 Iteration 12 RMS(Cart)= 0.00003687 RMS(Int)= 0.02356979 Iteration 13 RMS(Cart)= 0.00001640 RMS(Int)= 0.02356979 Iteration 14 RMS(Cart)= 0.00000729 RMS(Int)= 0.02356979 Iteration 15 RMS(Cart)= 0.00000324 RMS(Int)= 0.02356979 Iteration 16 RMS(Cart)= 0.00000144 RMS(Int)= 0.02356979 Iteration 17 RMS(Cart)= 0.00000064 RMS(Int)= 0.02356979 ClnCor: largest displacement from symmetrization is 1.55D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54339 1.61236 0.38610 0.00000 0.38610 2.92949 R2 2.54339 1.61236 0.38610 0.00000 0.38610 2.92949 R3 4.51313 0.02942 -0.00369 0.00000 -0.00369 4.50944 A1 2.26252 0.01344 0.76877 0.00000 0.72745 2.98997 A2 1.75887 0.08082 -0.25003 0.00000 -0.22820 1.53067 A3 1.75887 0.08082 -0.25003 0.00000 -0.22820 1.53067 D1 -2.34228 -0.08779 -0.63559 0.00000 -0.67064 -3.01291 Item Value Threshold Converged? Maximum Force 1.612360 0.000450 NO RMS Force 0.863649 0.000300 NO Maximum Displacement 0.619436 0.001800 NO RMS Displacement 0.476792 0.001200 NO Predicted change in Energy=-1.160851D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.382985 0.000000 0.020135 2 17 0 -0.347129 -1.545768 -0.091667 3 17 0 -0.347129 1.545768 -0.091667 4 35 0 -1.924524 0.000000 -1.801417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 1.550220 0.000000 3 Cl 1.550220 3.091536 0.000000 4 Br 2.386293 2.792994 2.792994 0.000000 Stoichiometry AlBrCl2 Framework group CS[SG(AlBr),X(Cl2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.863975 0.588100 0.000000 2 17 0 0.863975 0.470689 1.545768 3 17 0 0.863975 0.470689 -1.545768 4 35 0 -1.160194 -0.675678 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0206259 2.1148727 1.2451656 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 27 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 109.2616783871 Hartrees. Warning! Cl atom 2 may be hypervalent but has no d functions. Warning! Cl atom 3 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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 659. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 1.18D-02 NBF= 27 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 27 15 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.846879 0.000000 0.000000 -0.531786 Ang= -64.25 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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=1295999. 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) = -285.139079450 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0967 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 659. 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 -0.078371303 0.000000000 0.030795530 2 17 0.064837161 -0.683568017 0.009954872 3 17 0.064837161 0.683568017 0.009954872 4 35 -0.051303018 0.000000000 -0.050705274 ------------------------------------------------------------------- Cartesian Forces: Max 0.683568017 RMS 0.282168660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.682385611 RMS 0.380338371 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 The second derivative matrix: R1 R2 R3 A1 A2 R1 10.00893 R2 -7.33107 10.00893 R3 -0.04820 -0.04820 0.09105 A1 -0.33998 -0.33998 0.00472 0.25754 A2 -0.02626 -0.02626 0.00474 0.00974 0.26059 A3 -0.02626 -0.02626 0.00474 0.00974 0.01059 D1 -0.19565 -0.19565 0.00915 0.01870 0.02026 A3 D1 A3 0.26059 D1 0.02026 0.04136 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.935 exceeds DXMaxT= 0.505 scaled by 0.522 Quartic linear search produced a step of 1.04301. Iteration 1 RMS(Cart)= 0.16161778 RMS(Int)= 0.41488790 Iteration 2 RMS(Cart)= 0.13439550 RMS(Int)= 0.38161156 Iteration 3 RMS(Cart)= 0.03020283 RMS(Int)= 0.38568429 Iteration 4 RMS(Cart)= 0.02076486 RMS(Int)= 0.39377903 Iteration 5 RMS(Cart)= 0.01761430 RMS(Int)= 0.40016658 Iteration 6 RMS(Cart)= 0.01612448 RMS(Int)= 0.40727855 Iteration 7 RMS(Cart)= 0.01502029 RMS(Int)= 0.41397363 Iteration 8 RMS(Cart)= 0.01414291 RMS(Int)= 0.42071248 Iteration 9 RMS(Cart)= 0.01149160 RMS(Int)= 0.42651781 Iteration 10 RMS(Cart)= 0.00779748 RMS(Int)= 0.42998517 Iteration 11 RMS(Cart)= 0.00365132 RMS(Int)= 0.43187213 Iteration 12 RMS(Cart)= 0.00257502 RMS(Int)= 0.43299492 Iteration 13 RMS(Cart)= 0.00116335 RMS(Int)= 0.43359767 Iteration 14 RMS(Cart)= 0.00083854 RMS(Int)= 0.43395711 Iteration 15 RMS(Cart)= 0.00037130 RMS(Int)= 0.43414872 Iteration 16 RMS(Cart)= 0.00027172 RMS(Int)= 0.43426339 Iteration 17 RMS(Cart)= 0.00011864 RMS(Int)= 0.43432421 Iteration 18 RMS(Cart)= 0.00008796 RMS(Int)= 0.43436075 Iteration 19 RMS(Cart)= 0.00003796 RMS(Int)= 0.43438005 Iteration 20 RMS(Cart)= 0.00002849 RMS(Int)= 0.43439169 Iteration 21 RMS(Cart)= 0.00001217 RMS(Int)= 0.43439781 Iteration 22 RMS(Cart)= 0.00000924 RMS(Int)= 0.43440152 Iteration 23 RMS(Cart)= 0.00000391 RMS(Int)= 0.43440346 Iteration 24 RMS(Cart)= 0.00000300 RMS(Int)= 0.43440465 Iteration 25 RMS(Cart)= 0.00000126 RMS(Int)= 0.43440526 Iteration 26 RMS(Cart)= 0.00000098 RMS(Int)= 0.43440564 ClnCor: largest displacement from symmetrization is 3.81D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92949 0.68239 0.40270 0.00000 0.40270 3.33220 R2 2.92949 0.68239 0.40270 0.00000 0.40270 3.33220 R3 4.50944 0.07185 -0.00385 0.00000 -0.00385 4.50559 A1 2.98997 0.10562 0.75874 0.00000 -0.36694 2.62303 A2 1.53067 0.16951 -0.23801 0.00000 -0.11788 1.41280 A3 1.53067 0.16951 -0.23801 0.00000 -0.11788 1.41280 D1 -3.01291 0.08670 -0.69948 0.00000 -0.54157 2.72870 Item Value Threshold Converged? Maximum Force 0.682386 0.000450 NO RMS Force 0.380338 0.000300 NO Maximum Displacement 0.554014 0.001800 NO RMS Displacement 0.351532 0.001200 NO Predicted change in Energy=-2.359279D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.089813 0.000000 -0.123274 2 17 0 -0.535863 -1.704382 -0.049603 3 17 0 -0.535863 1.704382 -0.049603 4 35 0 -1.840229 0.000000 -1.742137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 1.763322 0.000000 3 Cl 1.763322 3.408764 0.000000 4 Br 2.384256 2.733306 2.733306 0.000000 Stoichiometry AlBrCl2 Framework group CS[SG(AlBr),X(Cl2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.803491 -0.811997 0.000000 2 17 0 0.803491 -0.359904 1.704382 3 17 0 0.803491 -0.359904 -1.704382 4 35 0 -1.078973 0.651220 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4525319 2.3576552 1.2188997 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 27 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 101.3956624700 Hartrees. Warning! Cl atom 2 may be hypervalent but has no d functions. Warning! Cl atom 3 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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 649. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 2.07D-02 NBF= 27 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 27 15 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.859083 0.000000 0.000000 0.511837 Ang= 61.57 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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=1295999. 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) = -285.429677543 A.U. after 16 cycles NFock= 16 Conv=0.16D-08 -V/T= 2.1036 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 649. 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 0.049410225 0.000000000 -0.064342964 2 17 -0.001396401 -0.264194073 0.071985160 3 17 -0.001396401 0.264194073 0.071985160 4 35 -0.046617424 0.000000000 -0.079627357 ------------------------------------------------------------------- Cartesian Forces: Max 0.264194073 RMS 0.117281616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.258727044 RMS 0.194248906 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 The second derivative matrix: R1 R2 R3 A1 A2 R1 9.39440 R2 -7.94560 9.39440 R3 -0.02841 -0.02841 0.09042 A1 -0.04109 -0.04109 -0.00571 0.15700 A2 -0.01861 -0.01861 0.00465 -0.00286 0.26225 A3 -0.01861 -0.01861 0.00465 -0.00286 0.01225 D1 0.33117 0.33117 -0.01070 -0.07553 -0.01838 A3 D1 A3 0.26225 D1 -0.01838 0.17514 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.546 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.78039. Iteration 1 RMS(Cart)= 0.14656269 RMS(Int)= 0.11706513 Iteration 2 RMS(Cart)= 0.10128524 RMS(Int)= 0.04699091 Iteration 3 RMS(Cart)= 0.03837322 RMS(Int)= 0.04124389 Iteration 4 RMS(Cart)= 0.00437195 RMS(Int)= 0.04119994 Iteration 5 RMS(Cart)= 0.00061465 RMS(Int)= 0.04119923 Iteration 6 RMS(Cart)= 0.00008702 RMS(Int)= 0.04119921 Iteration 7 RMS(Cart)= 0.00001234 RMS(Int)= 0.04119921 Iteration 8 RMS(Cart)= 0.00000175 RMS(Int)= 0.04119921 Iteration 9 RMS(Cart)= 0.00000025 RMS(Int)= 0.04119921 ClnCor: largest displacement from symmetrization is 1.82D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33220 0.25873 0.31427 0.00000 0.31427 3.64646 R2 3.33220 0.25873 0.31427 0.00000 0.31427 3.64646 R3 4.50559 0.08829 -0.00300 0.00000 -0.00300 4.50259 A1 2.62303 0.15473 -0.28636 0.00000 -0.36016 2.26287 A2 1.41280 0.20587 -0.09199 0.00000 -0.05760 1.35519 A3 1.41280 0.20587 -0.09199 0.00000 -0.05760 1.35519 D1 2.72870 -0.11727 -0.42263 0.00000 -0.35884 2.36986 Item Value Threshold Converged? Maximum Force 0.258727 0.000450 NO RMS Force 0.194249 0.000300 NO Maximum Displacement 0.361216 0.001800 NO RMS Displacement 0.237370 0.001200 NO Predicted change in Energy=-3.417831D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.101334 0.000000 -0.282296 2 17 0 -0.658773 -1.746354 0.027439 3 17 0 -0.658773 1.746354 0.027439 4 35 0 -1.785556 0.000000 -1.737199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 1.929624 0.000000 3 Cl 1.929624 3.492708 0.000000 4 Br 2.382666 2.726415 2.726415 0.000000 Stoichiometry AlBrCl2 Framework group CS[SG(AlBr),X(Cl2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.879002 -0.851823 0.000000 2 17 0 0.879002 -0.031032 1.746354 3 17 0 0.879002 -0.031032 -1.746354 4 35 0 -1.180374 0.346536 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3662917 2.2431628 1.2181855 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 27 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 96.5670352744 Hartrees. Warning! Cl atom 2 may be hypervalent but has no d functions. Warning! Cl atom 3 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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 645. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 2.62D-02 NBF= 27 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 27 15 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992297 0.000000 0.000000 -0.123885 Ang= -14.23 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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=1295999. 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) = -285.502814761 A.U. after 20 cycles NFock= 20 Conv=0.97D-08 -V/T= 2.1065 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 645. 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 -0.000929088 0.000000000 -0.051348403 2 17 0.019798702 -0.118967613 0.073419377 3 17 0.019798702 0.118967613 0.073419377 4 35 -0.038668316 0.000000000 -0.095490352 ------------------------------------------------------------------- Cartesian Forces: Max 0.118967613 RMS 0.066534791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.250947219 RMS 0.164807064 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 The second derivative matrix: R1 R2 R3 A1 A2 R1 8.93755 R2 -8.40245 8.93755 R3 -0.00458 -0.00458 0.08953 A1 0.09275 0.09275 -0.00969 0.14353 A2 -0.05074 -0.05074 0.00356 -0.01714 0.28179 A3 -0.05074 -0.05074 0.00356 -0.01714 0.03179 D1 -0.01800 -0.01800 0.00162 -0.02379 0.00358 A3 D1 A3 0.28179 D1 0.00358 0.00755 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03071 0.08972 0.25000 0.25333 0.54858 Eigenvalues --- 17.34000 RFO step: Lambda=-3.34514884D-01 EMin= 3.07120670D-02 Quartic linear search produced a step of 0.62558. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.710 Iteration 1 RMS(Cart)= 0.28226638 RMS(Int)= 0.12301527 Iteration 2 RMS(Cart)= 0.22206667 RMS(Int)= 0.06639806 Iteration 3 RMS(Cart)= 0.03015990 RMS(Int)= 0.06239668 Iteration 4 RMS(Cart)= 0.00208221 RMS(Int)= 0.06239111 Iteration 5 RMS(Cart)= 0.00040587 RMS(Int)= 0.06239092 Iteration 6 RMS(Cart)= 0.00007651 RMS(Int)= 0.06239091 Iteration 7 RMS(Cart)= 0.00001445 RMS(Int)= 0.06239091 Iteration 8 RMS(Cart)= 0.00000273 RMS(Int)= 0.06239091 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.06239091 ClnCor: largest displacement from symmetrization is 3.35D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64646 0.11165 0.19660 0.05307 0.24966 3.89612 R2 3.64646 0.11165 0.19660 0.05307 0.24966 3.89612 R3 4.50259 0.08893 -0.00188 0.14846 0.14658 4.64917 A1 2.26287 0.13759 -0.22531 0.11601 -0.22583 2.03704 A2 1.35519 0.25095 -0.03603 0.32631 0.27839 1.63358 A3 1.35519 0.25095 -0.03603 0.32631 0.27839 1.63358 D1 2.36986 -0.11140 -0.22448 -0.21761 -0.32640 2.04346 Item Value Threshold Converged? Maximum Force 0.250947 0.000450 NO RMS Force 0.164807 0.000300 NO Maximum Displacement 0.717977 0.001800 NO RMS Displacement 0.489702 0.001200 NO Predicted change in Energy=-1.727992D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.015599 0.000000 -0.557514 2 17 0 -0.565125 -1.755226 0.355017 3 17 0 -0.565125 1.755226 0.355017 4 35 0 -1.887116 0.000000 -2.117136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.061740 0.000000 3 Cl 2.061740 3.510453 0.000000 4 Br 2.460233 3.307569 3.307569 0.000000 Stoichiometry AlBrCl2 Framework group CS[SG(AlBr),X(Cl2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.042563 -0.322902 0.000000 2 17 0 1.042563 0.758742 1.755226 3 17 0 1.042563 0.758742 -1.755226 4 35 0 -1.400013 -0.617129 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1568783 1.5197323 0.9550495 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 27 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 89.3519050635 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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 641. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 2.65D-02 NBF= 27 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 27 15 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.946626 0.000000 0.000000 -0.322335 Ang= -37.61 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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=1295999. 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) = -285.633269283 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.1095 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 641. 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 -0.059214217 0.000000000 -0.026556541 2 17 0.018392541 -0.023979963 0.018571897 3 17 0.018392541 0.023979963 0.018571897 4 35 0.022429134 0.000000000 -0.010587253 ------------------------------------------------------------------- Cartesian Forces: Max 0.059214217 RMS 0.024737300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096752211 RMS 0.054674339 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.30D-01 DEPred=-1.73D-01 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 6.77D-01 DXNew= 8.4853D-01 2.0318D+00 Trust test= 7.55D-01 RLast= 6.77D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 8.88773 R2 -8.45227 8.88773 R3 0.03389 0.03389 0.14826 A1 0.15067 0.15067 0.06702 0.24292 A2 -0.03790 -0.03790 0.08697 0.09607 0.37696 A3 -0.03790 -0.03790 0.08697 0.09607 0.12696 D1 -0.09081 -0.09081 -0.08465 -0.13479 -0.12801 A3 D1 A3 0.37696 D1 -0.12801 0.13072 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03899 0.09684 0.25000 0.39318 0.56299 Eigenvalues --- 17.34000 RFO step: Lambda=-4.26217408D-02 EMin= 3.89946489D-02 Quartic linear search produced a step of 0.36621. Iteration 1 RMS(Cart)= 0.23155973 RMS(Int)= 0.08691661 Iteration 2 RMS(Cart)= 0.08120684 RMS(Int)= 0.04994947 Iteration 3 RMS(Cart)= 0.01535388 RMS(Int)= 0.04934642 Iteration 4 RMS(Cart)= 0.00181672 RMS(Int)= 0.04933854 Iteration 5 RMS(Cart)= 0.00024651 RMS(Int)= 0.04933840 Iteration 6 RMS(Cart)= 0.00003293 RMS(Int)= 0.04933840 Iteration 7 RMS(Cart)= 0.00000441 RMS(Int)= 0.04933840 Iteration 8 RMS(Cart)= 0.00000059 RMS(Int)= 0.04933840 ClnCor: largest displacement from symmetrization is 2.16D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89612 0.02345 0.09143 0.02793 0.11936 4.01549 R2 3.89612 0.02345 0.09143 0.02793 0.11936 4.01549 R3 4.64917 -0.01064 0.05368 -0.37445 -0.32077 4.32839 A1 2.03704 0.00990 -0.08270 0.19432 0.02366 2.06070 A2 1.63358 0.09675 0.10195 0.18097 0.23752 1.87110 A3 1.63358 0.09675 0.10195 0.18097 0.23752 1.87110 D1 2.04346 0.02986 -0.11953 0.23292 0.18536 2.22882 Item Value Threshold Converged? Maximum Force 0.096752 0.000450 NO RMS Force 0.054674 0.000300 NO Maximum Displacement 0.501892 0.001800 NO RMS Displacement 0.277344 0.001200 NO Predicted change in Energy=-4.573883D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.249990 0.000000 -0.618975 2 17 0 -0.450503 -1.822059 0.455787 3 17 0 -0.450503 1.822059 0.455787 4 35 0 -1.850771 0.000000 -2.257215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.124905 0.000000 3 Cl 2.124905 3.644119 0.000000 4 Br 2.290487 3.555423 3.555423 0.000000 Stoichiometry AlBrCl2 Framework group CS[SG(AlBr),X(Cl2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.799913 0.108756 0.000000 2 17 0 0.799913 1.202062 1.822059 3 17 0 0.799913 1.202062 -1.822059 4 35 0 -1.074169 -1.208113 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0875736 1.3698128 0.8548021 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 27 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 88.0499599229 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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 645. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 3.12D-02 NBF= 27 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 27 15 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980051 0.000000 0.000000 -0.198744 Ang= -22.93 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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=1295999. 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) = -285.677204375 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.1100 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 645. 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 -0.037143968 0.000000000 0.011165747 2 17 0.014193511 0.001431989 -0.000607961 3 17 0.014193511 -0.001431989 -0.000607961 4 35 0.008756945 0.000000000 -0.009949825 ------------------------------------------------------------------- Cartesian Forces: Max 0.037143968 RMS 0.013190221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040326420 RMS 0.026233296 Search for a local minimum. Step number 8 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 7 8 DE= -4.39D-02 DEPred=-4.57D-02 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 5.28D-01 DXNew= 1.4270D+00 1.5850D+00 Trust test= 9.61D-01 RLast= 5.28D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 8.90392 R2 -8.43608 8.90392 R3 0.02933 0.02933 0.14704 A1 0.15028 0.15028 0.07797 0.19595 A2 -0.01574 -0.01574 0.09335 0.04087 0.34368 A3 -0.01574 -0.01574 0.09335 0.04087 0.09368 D1 -0.08729 -0.08729 -0.09525 -0.09324 -0.07475 A3 D1 A3 0.34368 D1 -0.07475 0.09458 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02998 0.10369 0.25000 0.26144 0.55921 Eigenvalues --- 17.34000 RFO step: Lambda=-1.86298246D-02 EMin= 2.99819189D-02 Quartic linear search produced a step of 0.54380. Iteration 1 RMS(Cart)= 0.19012813 RMS(Int)= 0.14537733 Iteration 2 RMS(Cart)= 0.11894791 RMS(Int)= 0.06994135 Iteration 3 RMS(Cart)= 0.03980342 RMS(Int)= 0.06418092 Iteration 4 RMS(Cart)= 0.00135126 RMS(Int)= 0.06417228 Iteration 5 RMS(Cart)= 0.00014384 RMS(Int)= 0.06417220 Iteration 6 RMS(Cart)= 0.00001812 RMS(Int)= 0.06417220 Iteration 7 RMS(Cart)= 0.00000228 RMS(Int)= 0.06417220 Iteration 8 RMS(Cart)= 0.00000029 RMS(Int)= 0.06417220 ClnCor: largest displacement from symmetrization is 1.47D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01549 -0.00288 0.06491 -0.05694 0.00797 4.02346 R2 4.01549 -0.00288 0.06491 -0.05694 0.00797 4.02346 R3 4.32839 0.00100 -0.17444 0.14705 -0.02739 4.30100 A1 2.06070 -0.00773 0.01286 0.30465 0.21665 2.27734 A2 1.87110 0.03946 0.12917 0.06702 0.10289 1.97399 A3 1.87110 0.03946 0.12917 0.06702 0.10289 1.97399 D1 2.22882 0.04033 0.10080 0.45688 0.59296 2.82178 Item Value Threshold Converged? Maximum Force 0.040326 0.000450 NO RMS Force 0.026233 0.000300 NO Maximum Displacement 0.542381 0.001800 NO RMS Displacement 0.299927 0.001200 NO Predicted change in Energy=-2.343010D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.537006 0.000000 -0.450555 2 17 0 -0.337908 -1.933410 0.418614 3 17 0 -0.337908 1.933410 0.418614 4 35 0 -1.788945 0.000000 -2.351289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.129123 0.000000 3 Cl 2.129123 3.866819 0.000000 4 Br 2.275993 3.676403 3.676403 0.000000 Stoichiometry AlBrCl2 Framework group CS[SG(AlBr),X(Cl2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.339726 0.540400 0.000000 2 17 0 0.339726 1.432081 1.933410 3 17 0 0.339726 1.432081 -1.933410 4 35 0 -0.456203 -1.591884 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9247870 1.3363444 0.7915333 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 27 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 87.2042471126 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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 642. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 3.12D-02 NBF= 27 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 27 15 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977552 0.000000 0.000000 -0.210695 Ang= -24.33 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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=1295999. 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) = -285.696952803 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.1101 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 642. 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 -0.014392064 0.000000000 0.001282631 2 17 0.005542202 0.009845100 0.000600447 3 17 0.005542202 -0.009845100 0.000600447 4 35 0.003307660 0.000000000 -0.002483524 ------------------------------------------------------------------- Cartesian Forces: Max 0.014392064 RMS 0.006336996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018078909 RMS 0.012268766 Search for a local minimum. Step number 9 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 8 9 DE= -1.97D-02 DEPred=-2.34D-02 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 6.49D-01 DXNew= 2.4000D+00 1.9456D+00 Trust test= 8.43D-01 RLast= 6.49D-01 DXMaxT set to 1.95D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 8.87741 R2 -8.46259 8.87741 R3 -0.00457 -0.00457 0.10526 A1 0.14684 0.14684 0.07105 0.19954 A2 0.00022 0.00022 0.10598 0.05539 0.37248 A3 0.00022 0.00022 0.10598 0.05539 0.12248 D1 -0.05058 -0.05058 -0.05650 -0.07534 -0.05634 A3 D1 A3 0.37248 D1 -0.05634 0.08648 ITU= 1 1 1 0 0 0 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.03846 0.10209 0.15090 0.25000 0.51990 Eigenvalues --- 17.34000 RFO step: Lambda=-1.99836019D-03 EMin= 3.84576512D-02 Quartic linear search produced a step of 0.31356. Iteration 1 RMS(Cart)= 0.10484246 RMS(Int)= 0.02192373 Iteration 2 RMS(Cart)= 0.00777123 RMS(Int)= 0.02056006 Iteration 3 RMS(Cart)= 0.00000867 RMS(Int)= 0.02056006 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.02056006 ClnCor: largest displacement from symmetrization is 7.94D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02346 -0.00818 0.00250 0.00377 0.00627 4.02973 R2 4.02346 -0.00818 0.00250 0.00377 0.00627 4.02973 R3 4.30100 0.00025 -0.00859 -0.02519 -0.03378 4.26722 A1 2.27734 -0.01808 0.06793 -0.07235 -0.03593 2.24142 A2 1.97399 0.01284 0.03226 0.04265 0.04366 2.01765 A3 1.97399 0.01284 0.03226 0.04265 0.04366 2.01765 D1 2.82178 0.01623 0.18593 0.01871 0.20828 3.03006 Item Value Threshold Converged? Maximum Force 0.018079 0.000450 NO RMS Force 0.012269 0.000300 NO Maximum Displacement 0.218218 0.001800 NO RMS Displacement 0.103116 0.001200 NO Predicted change in Energy=-2.674336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.652482 0.000000 -0.427540 2 17 0 -0.289211 -1.920070 0.426087 3 17 0 -0.289211 1.920070 0.426087 4 35 0 -1.770864 0.000000 -2.389250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.132443 0.000000 3 Cl 2.132443 3.840139 0.000000 4 Br 2.258116 3.715924 3.715924 0.000000 Stoichiometry AlBrCl2 Framework group CS[SG(AlBr),X(Cl2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.111364 0.572714 0.000000 2 17 0 0.111364 1.500424 1.920070 3 17 0 0.111364 1.500424 -1.920070 4 35 0 -0.149546 -1.670277 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9591009 1.3002249 0.7818421 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 27 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 87.1979018746 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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 3.15D-02 NBF= 27 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 27 15 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995884 0.000000 0.000000 -0.090637 Ang= -10.40 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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=1295999. 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) = -285.700407789 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.1101 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. 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 -0.002809354 0.000000000 0.004205237 2 17 0.001700233 0.010710779 -0.000216468 3 17 0.001700233 -0.010710779 -0.000216468 4 35 -0.000591111 0.000000000 -0.003772302 ------------------------------------------------------------------- Cartesian Forces: Max 0.010710779 RMS 0.004791251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013938464 RMS 0.008616082 Search for a local minimum. Step number 10 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 9 10 DE= -3.45D-03 DEPred=-2.67D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 3.2720D+00 6.6882D-01 Trust test= 1.29D+00 RLast= 2.23D-01 DXMaxT set to 1.95D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 8.84201 R2 -8.49799 8.84201 R3 -0.02986 -0.02986 0.09293 A1 0.09392 0.09392 0.04144 0.13213 A2 0.01437 0.01437 0.10791 0.06485 0.37849 A3 0.01437 0.01437 0.10791 0.06485 0.12849 D1 0.00104 0.00104 -0.03714 -0.02321 -0.05199 A3 D1 A3 0.37849 D1 -0.05199 0.06470 ITU= 1 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04001 0.07667 0.15195 0.25000 0.39679 Eigenvalues --- 17.34000 RFO step: Lambda=-1.07844143D-03 EMin= 4.00051461D-02 Quartic linear search produced a step of 0.79812. Iteration 1 RMS(Cart)= 0.09420054 RMS(Int)= 0.00930122 Iteration 2 RMS(Cart)= 0.00547537 RMS(Int)= 0.00765027 Iteration 3 RMS(Cart)= 0.00001739 RMS(Int)= 0.00765025 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00765025 ClnCor: largest displacement from symmetrization is 1.07D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02973 -0.00944 0.00501 -0.01962 -0.01461 4.01512 R2 4.02973 -0.00944 0.00501 -0.01962 -0.01461 4.01512 R3 4.26722 0.00357 -0.02696 0.02182 -0.00514 4.26208 A1 2.24142 -0.01394 -0.02867 -0.03716 -0.07753 2.16389 A2 2.01765 0.00733 0.03485 0.01831 0.04148 2.05913 A3 2.01765 0.00733 0.03485 0.01831 0.04148 2.05913 D1 3.03006 0.00519 0.16623 -0.00729 0.15842 -3.09471 Item Value Threshold Converged? Maximum Force 0.013938 0.000450 NO RMS Force 0.008616 0.000300 NO Maximum Displacement 0.165895 0.001800 NO RMS Displacement 0.094741 0.001200 NO Predicted change in Energy=-1.258234D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.740269 0.000000 -0.422873 2 17 0 -0.247778 -1.875850 0.444905 3 17 0 -0.247778 1.875850 0.444905 4 35 0 -1.765941 0.000000 -2.431554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.124711 0.000000 3 Cl 2.124711 3.751700 0.000000 4 Br 2.255394 3.754683 3.754683 0.000000 Stoichiometry AlBrCl2 Framework group CS[SG(AlBr),X(Cl2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.042436 0.548014 0.000000 2 17 0 -0.042436 1.545804 1.875850 3 17 0 -0.042436 1.545804 -1.875850 4 35 0 0.056986 -1.705187 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0533981 1.2498776 0.7770041 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 27 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 87.4030861857 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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 644. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 3.26D-02 NBF= 27 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 27 15 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998293 0.000000 0.000000 -0.058412 Ang= -6.70 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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=1295999. 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) = -285.702154172 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.1101 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 644. 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 0.003898267 0.000000000 0.003667469 2 17 -0.000959457 0.007609059 -0.000478915 3 17 -0.000959457 -0.007609059 -0.000478915 4 35 -0.001979353 0.000000000 -0.002709638 ------------------------------------------------------------------- Cartesian Forces: Max 0.007609059 RMS 0.003628615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007506337 RMS 0.005370426 Search for a local minimum. Step number 11 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 9 10 11 DE= -1.75D-03 DEPred=-1.26D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 3.2720D+00 5.6127D-01 Trust test= 1.39D+00 RLast= 1.87D-01 DXMaxT set to 1.95D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 8.81868 R2 -8.52132 8.81868 R3 -0.03154 -0.03154 0.09305 A1 0.06527 0.06527 0.04090 0.11094 A2 0.03336 0.03336 0.10818 0.07870 0.36952 A3 0.03336 0.03336 0.10818 0.07870 0.11952 D1 0.02632 0.02632 -0.03781 -0.01415 -0.05760 A3 D1 A3 0.36952 D1 -0.05760 0.07197 ITU= 1 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04153 0.06157 0.16509 0.25000 0.33046 Eigenvalues --- 17.34000 RFO step: Lambda=-5.35503736D-04 EMin= 4.15348578D-02 Quartic linear search produced a step of 0.44201. Iteration 1 RMS(Cart)= 0.05462077 RMS(Int)= 0.00170257 Iteration 2 RMS(Cart)= 0.00105149 RMS(Int)= 0.00124469 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00124469 ClnCor: largest displacement from symmetrization is 2.61D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01512 -0.00714 -0.00646 -0.01595 -0.02241 3.99272 R2 4.01512 -0.00714 -0.00646 -0.01595 -0.02241 3.99272 R3 4.26208 0.00331 -0.00227 -0.01409 -0.01636 4.24572 A1 2.16389 -0.00751 -0.03427 -0.02531 -0.06148 2.10241 A2 2.05913 0.00380 0.01833 0.01360 0.03003 2.08916 A3 2.05913 0.00380 0.01833 0.01360 0.03003 2.08916 D1 -3.09471 -0.00196 0.07003 -0.04207 0.02783 -3.06688 Item Value Threshold Converged? Maximum Force 0.007506 0.000450 NO RMS Force 0.005370 0.000300 NO Maximum Displacement 0.079075 0.001800 NO RMS Displacement 0.054762 0.001200 NO Predicted change in Energy=-4.370534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.763914 0.000000 -0.441584 2 17 0 -0.233137 -1.834005 0.463321 3 17 0 -0.233137 1.834005 0.463321 4 35 0 -1.771580 0.000000 -2.449675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.112854 0.000000 3 Cl 2.112854 3.668011 0.000000 4 Br 2.246736 3.770402 3.770402 0.000000 Stoichiometry AlBrCl2 Framework group CS[SG(AlBr),X(Cl2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.062659 0.521938 0.000000 2 17 0 -0.062659 1.571021 1.834005 3 17 0 -0.062659 1.571021 -1.834005 4 35 0 0.084142 -1.719997 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1479042 1.2219524 0.7789737 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 27 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 87.8398551550 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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 644. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 3.33D-02 NBF= 27 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 27 15 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000000 0.000000 -0.007335 Ang= -0.84 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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=1295999. 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) = -285.702707942 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.1100 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 644. 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 0.005427036 0.000000000 0.004914658 2 17 -0.001184049 0.003215072 -0.000311227 3 17 -0.001184049 -0.003215072 -0.000311227 4 35 -0.003058939 0.000000000 -0.004292204 ------------------------------------------------------------------- Cartesian Forces: Max 0.005427036 RMS 0.002958853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005208258 RMS 0.003051891 Search for a local minimum. Step number 12 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 9 10 11 12 DE= -5.54D-04 DEPred=-4.37D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 8.73D-02 DXNew= 3.2720D+00 2.6205D-01 Trust test= 1.27D+00 RLast= 8.73D-02 DXMaxT set to 1.95D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 8.78267 R2 -8.55733 8.78267 R3 -0.00720 -0.00720 0.09862 A1 0.04449 0.04449 0.07380 0.10915 A2 0.05503 0.05503 0.08848 0.09305 0.35196 A3 0.05503 0.05503 0.08848 0.09305 0.10196 D1 0.01605 0.01605 -0.04964 -0.02999 -0.05287 A3 D1 A3 0.35196 D1 -0.05287 0.07925 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03481 0.08885 0.15584 0.23048 0.25000 Eigenvalues --- 17.34000 RFO step: Lambda=-3.63919203D-04 EMin= 3.48132241D-02 Quartic linear search produced a step of 0.27147. Iteration 1 RMS(Cart)= 0.03239788 RMS(Int)= 0.00015826 Iteration 2 RMS(Cart)= 0.00014038 RMS(Int)= 0.00002298 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002298 ClnCor: largest displacement from symmetrization is 8.51D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99272 -0.00322 -0.00608 -0.00811 -0.01419 3.97853 R2 3.99272 -0.00322 -0.00608 -0.00811 -0.01419 3.97853 R3 4.24572 0.00521 -0.00444 0.05828 0.05383 4.29955 A1 2.10241 -0.00235 -0.01669 -0.00580 -0.02253 2.07989 A2 2.08916 0.00127 0.00815 0.00277 0.01089 2.10005 A3 2.08916 0.00127 0.00815 0.00277 0.01089 2.10005 D1 -3.06688 -0.00292 0.00755 0.00417 0.01172 -3.05515 Item Value Threshold Converged? Maximum Force 0.005208 0.000450 NO RMS Force 0.003052 0.000300 NO Maximum Displacement 0.050706 0.001800 NO RMS Displacement 0.032367 0.001200 NO Predicted change in Energy=-2.112063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.768930 0.000000 -0.440241 2 17 0 -0.224445 -1.815599 0.476066 3 17 0 -0.224445 1.815599 0.476066 4 35 0 -1.783949 0.000000 -2.476508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.105346 0.000000 3 Cl 2.105346 3.631197 0.000000 4 Br 2.275224 3.800808 3.800808 0.000000 Stoichiometry AlBrCl2 Framework group CS[SG(AlBr),X(Cl2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.071540 0.526547 0.000000 2 17 0 -0.071540 1.592419 1.815599 3 17 0 -0.071540 1.592419 -1.815599 4 35 0 0.096068 -1.742496 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1915241 1.1895217 0.7711731 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 27 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 87.6956836584 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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 3.31D-02 NBF= 27 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 27 15 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002930 Ang= -0.34 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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=1295999. 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) = -285.702834605 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.1100 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. 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 0.001833578 0.000000000 -0.002773184 2 17 -0.001109884 0.000757110 -0.000003386 3 17 -0.001109884 -0.000757110 -0.000003386 4 35 0.000386191 0.000000000 0.002779955 ------------------------------------------------------------------- Cartesian Forces: Max 0.002779955 RMS 0.001370523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003281946 RMS 0.001675355 Search for a local minimum. Step number 13 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 9 10 11 12 13 DE= -1.27D-04 DEPred=-2.11D-04 R= 6.00D-01 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 3.2720D+00 1.9403D-01 Trust test= 6.00D-01 RLast= 6.47D-02 DXMaxT set to 1.95D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 8.76373 R2 -8.57627 8.76373 R3 -0.00254 -0.00254 0.13258 A1 0.06293 0.06293 0.01942 0.15041 A2 0.09067 0.09067 0.05538 0.09823 0.29035 A3 0.09067 0.09067 0.05538 0.09823 0.04035 D1 -0.00350 -0.00350 -0.00938 -0.04368 -0.04850 A3 D1 A3 0.29035 D1 -0.04850 0.07134 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05851 0.07548 0.14575 0.19881 0.25000 Eigenvalues --- 17.34000 RFO step: Lambda=-2.01855511D-04 EMin= 5.85135837D-02 Quartic linear search produced a step of -0.28131. Iteration 1 RMS(Cart)= 0.02137010 RMS(Int)= 0.00038139 Iteration 2 RMS(Cart)= 0.00031818 RMS(Int)= 0.00021360 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00021360 ClnCor: largest displacement from symmetrization is 1.01D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97853 -0.00094 0.00399 -0.01298 -0.00899 3.96954 R2 3.97853 -0.00094 0.00399 -0.01298 -0.00899 3.96954 R3 4.29955 -0.00266 -0.01514 -0.01252 -0.02767 4.27188 A1 2.07989 0.00015 0.00634 -0.01372 -0.00771 2.07217 A2 2.10005 0.00005 -0.00306 0.00852 0.00513 2.10519 A3 2.10005 0.00005 -0.00306 0.00852 0.00513 2.10519 D1 -3.05515 -0.00328 -0.00330 -0.04419 -0.04750 -3.10265 Item Value Threshold Converged? Maximum Force 0.003282 0.000450 NO RMS Force 0.001675 0.000300 NO Maximum Displacement 0.031493 0.001800 NO RMS Displacement 0.021363 0.001200 NO Predicted change in Energy=-1.224733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.752264 0.000000 -0.456237 2 17 0 -0.231419 -1.807382 0.478947 3 17 0 -0.231419 1.807382 0.478947 4 35 0 -1.786665 0.000000 -2.466274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.100590 0.000000 3 Cl 2.100590 3.614764 0.000000 4 Br 2.260583 3.789426 3.789426 0.000000 Stoichiometry AlBrCl2 Framework group CS[SG(AlBr),X(Cl2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.031725 0.520519 0.000000 2 17 0 -0.031725 1.590962 1.807382 3 17 0 -0.031725 1.590962 -1.807382 4 35 0 0.042602 -1.738842 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2119832 1.1964966 0.7765144 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 27 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 88.0097775086 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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 644. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 3.28D-02 NBF= 27 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 27 15 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.000000 0.000000 0.014453 Ang= 1.66 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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=1295999. 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) = -285.702965362 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.1099 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 644. 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 0.001520865 0.000000000 0.000216571 2 17 -0.000314809 -0.000820922 0.000313472 3 17 -0.000314809 0.000820922 0.000313472 4 35 -0.000891247 0.000000000 -0.000843515 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520865 RMS 0.000683638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001475904 RMS 0.000896986 Search for a local minimum. Step number 14 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 9 10 11 12 13 14 DE= -1.31D-04 DEPred=-1.22D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.74D-02 DXNew= 3.2720D+00 1.7221D-01 Trust test= 1.07D+00 RLast= 5.74D-02 DXMaxT set to 1.95D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 8.78204 R2 -8.55796 8.78204 R3 0.01500 0.01500 0.14669 A1 0.06883 0.06883 0.01698 0.08582 A2 0.07386 0.07386 0.02952 0.05761 0.29785 A3 0.07386 0.07386 0.02952 0.05761 0.04785 D1 -0.01037 -0.01037 -0.00712 -0.02367 -0.02608 A3 D1 A3 0.29785 D1 -0.02608 0.04430 ITU= 1 1 1 1 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.04379 0.09376 0.14288 0.23209 0.25000 Eigenvalues --- 17.34000 RFO step: Lambda=-6.65028262D-05 EMin= 4.37923463D-02 Quartic linear search produced a step of 0.05987. Iteration 1 RMS(Cart)= 0.01414651 RMS(Int)= 0.00017499 Iteration 2 RMS(Cart)= 0.00014332 RMS(Int)= 0.00009935 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009935 ClnCor: largest displacement from symmetrization is 1.92D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96954 0.00077 -0.00054 0.00196 0.00142 3.97096 R2 3.96954 0.00077 -0.00054 0.00196 0.00142 3.97096 R3 4.27188 0.00116 -0.00166 0.00844 0.00678 4.27867 A1 2.07217 0.00080 -0.00046 0.01079 0.01017 2.08234 A2 2.10519 -0.00038 0.00031 -0.00494 -0.00478 2.10041 A3 2.10519 -0.00038 0.00031 -0.00494 -0.00478 2.10041 D1 -3.10265 -0.00148 -0.00284 -0.02806 -0.03091 -3.13356 Item Value Threshold Converged? Maximum Force 0.001476 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.028318 0.001800 NO RMS Displacement 0.014184 0.001200 NO Predicted change in Energy=-3.406450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.737279 0.000000 -0.458255 2 17 0 -0.237263 -1.813454 0.478236 3 17 0 -0.237263 1.813454 0.478236 4 35 0 -1.789963 0.000000 -2.462834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.101344 0.000000 3 Cl 2.101344 3.626907 0.000000 4 Br 2.264173 3.788058 3.788058 0.000000 Stoichiometry AlBrCl2 Framework group CS[SG(AlBr),X(Cl2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.006630 0.526209 0.000000 2 17 0 -0.006630 1.587827 1.813454 3 17 0 -0.006630 1.587827 -1.813454 4 35 0 0.008904 -1.737910 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1973130 1.1993949 0.7758837 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 27 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 87.9404782727 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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 3.30D-02 NBF= 27 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 27 15 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000000 0.000000 0.009156 Ang= 1.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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=1295999. 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) = -285.703005157 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.1099 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. 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 0.000151069 0.000000000 -0.000272308 2 17 0.000028906 -0.000353255 0.000244315 3 17 0.000028906 0.000353255 0.000244315 4 35 -0.000208881 0.000000000 -0.000216322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353255 RMS 0.000215644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420618 RMS 0.000276644 Search for a local minimum. Step number 15 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 9 10 11 12 13 14 15 DE= -3.98D-05 DEPred=-3.41D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 3.2720D+00 1.0194D-01 Trust test= 1.17D+00 RLast= 3.40D-02 DXMaxT set to 1.95D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 8.77931 R2 -8.56069 8.77931 R3 0.00918 0.00918 0.14295 A1 0.06856 0.06856 0.00289 0.08432 A2 0.07898 0.07898 0.02013 0.05002 0.29195 A3 0.07898 0.07898 0.02013 0.05002 0.04195 D1 -0.00100 -0.00100 -0.00118 -0.00849 -0.01035 A3 D1 A3 0.29195 D1 -0.01035 0.03787 ITU= 1 1 1 1 1 1 1 1 Eigenvalues --- 0.03792 0.09607 0.14390 0.22249 0.25000 Eigenvalues --- 17.34000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.42020804D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21604 -0.21604 Iteration 1 RMS(Cart)= 0.00321798 RMS(Int)= 0.00002559 Iteration 2 RMS(Cart)= 0.00000679 RMS(Int)= 0.00002467 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002467 ClnCor: largest displacement from symmetrization is 9.14D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97096 0.00042 0.00031 0.00146 0.00177 3.97274 R2 3.97096 0.00042 0.00031 0.00146 0.00177 3.97274 R3 4.27867 0.00029 0.00147 0.00026 0.00172 4.28039 A1 2.08234 -0.00005 0.00220 -0.00208 0.00008 2.08243 A2 2.10041 0.00003 -0.00103 0.00104 -0.00003 2.10038 A3 2.10041 0.00003 -0.00103 0.00104 -0.00003 2.10038 D1 -3.13356 -0.00031 -0.00668 -0.00119 -0.00786 -3.14142 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000277 0.000300 YES Maximum Displacement 0.006105 0.001800 NO RMS Displacement 0.003218 0.001200 NO Predicted change in Energy=-2.223946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.734048 0.000000 -0.459933 2 17 0 -0.238156 -1.814306 0.479198 3 17 0 -0.238156 1.814306 0.479198 4 35 0 -1.791407 0.000000 -2.463080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.102281 0.000000 3 Cl 2.102281 3.628613 0.000000 4 Br 2.265084 3.789631 3.789631 0.000000 Stoichiometry AlBrCl2 Framework group CS[SG(AlBr),X(Cl2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.000139 0.526456 0.000000 2 17 0 -0.000139 1.588472 1.814306 3 17 0 -0.000139 1.588472 -1.814306 4 35 0 0.000187 -1.738628 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1952530 1.1984394 0.7752257 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 27 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 87.9024557897 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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 3.31D-02 NBF= 27 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 27 15 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002372 Ang= 0.27 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1295999. 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) = -285.703007590 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.1099 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. 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 -0.000048436 0.000000000 -0.000103538 2 17 0.000031988 -0.000078642 0.000064597 3 17 0.000031988 0.000078642 0.000064597 4 35 -0.000015540 0.000000000 -0.000025656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103538 RMS 0.000055323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104272 RMS 0.000063236 Search for a local minimum. Step number 16 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 9 10 11 12 13 14 15 16 DE= -2.43D-06 DEPred=-2.22D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 8.43D-03 DXNew= 3.2720D+00 2.5294D-02 Trust test= 1.09D+00 RLast= 8.43D-03 DXMaxT set to 1.95D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 8.76453 R2 -8.57547 8.76453 R3 0.00306 0.00306 0.14117 A1 0.04024 0.04024 -0.01734 0.06086 A2 0.04250 0.04250 -0.00450 0.02327 0.26035 A3 0.04250 0.04250 -0.00450 0.02327 0.01035 D1 0.00313 0.00313 -0.00076 0.01388 0.01777 A3 D1 A3 0.26035 D1 0.01777 0.03951 ITU= 1 1 1 1 1 1 1 1 Eigenvalues --- 0.03920 0.09742 0.14317 0.18971 0.25000 Eigenvalues --- 17.34000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-6.84783188D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37849 -0.46368 0.08519 Iteration 1 RMS(Cart)= 0.00061419 RMS(Int)= 0.00000913 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000913 ClnCor: largest displacement from symmetrization is 2.43D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97274 0.00010 0.00055 0.00007 0.00062 3.97336 R2 3.97274 0.00010 0.00055 0.00007 0.00062 3.97336 R3 4.28039 0.00003 0.00007 0.00005 0.00012 4.28051 A1 2.08243 -0.00006 -0.00084 0.00011 -0.00071 2.08172 A2 2.10038 0.00003 0.00040 -0.00005 0.00036 2.10073 A3 2.10038 0.00003 0.00040 -0.00005 0.00036 2.10073 D1 -3.14142 -0.00001 -0.00034 0.00020 -0.00014 -3.14157 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000742 0.001800 YES RMS Displacement 0.000614 0.001200 YES Predicted change in Energy=-8.270210D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1023 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.1023 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.2651 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.3143 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 120.3428 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.3428 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -179.9903 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.734048 0.000000 -0.459933 2 17 0 -0.238156 -1.814306 0.479198 3 17 0 -0.238156 1.814306 0.479198 4 35 0 -1.791407 0.000000 -2.463080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.102281 0.000000 3 Cl 2.102281 3.628613 0.000000 4 Br 2.265084 3.789631 3.789631 0.000000 Stoichiometry AlBrCl2 Framework group CS[SG(AlBr),X(Cl2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.000139 0.526456 0.000000 2 17 0 -0.000139 1.588472 1.814306 3 17 0 -0.000139 1.588472 -1.814306 4 35 0 0.000187 -1.738628 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1952530 1.1984394 0.7752257 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -56.15427 -4.24693 -2.80198 -2.79842 -2.79829 Alpha occ. eigenvalues -- -0.84328 -0.83040 -0.78666 -0.46682 -0.40678 Alpha occ. eigenvalues -- -0.39643 -0.37238 -0.35649 -0.35331 -0.35028 Alpha occ. eigenvalues -- -0.33186 -0.32201 Alpha virt. eigenvalues -- -0.07888 -0.06234 0.04630 0.05275 0.09141 Alpha virt. eigenvalues -- 0.14176 0.17196 0.18449 0.38086 0.39068 Alpha virt. eigenvalues -- 0.40089 0.47841 0.48400 0.52805 0.54569 Alpha virt. eigenvalues -- 0.60314 0.68931 0.72003 0.72786 0.74103 Alpha virt. eigenvalues -- 0.75226 0.76806 7.98771 8.11768 18.97742 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.296750 0.402622 0.402622 0.409649 2 Cl 0.402622 6.794484 -0.012806 -0.015507 3 Cl 0.402622 -0.012806 6.794484 -0.015507 4 Br 0.409649 -0.015507 -0.015507 6.772136 Mulliken charges: 1 1 Al 0.488356 2 Cl -0.168793 3 Cl -0.168793 4 Br -0.150771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.488356 2 Cl -0.168793 3 Cl -0.168793 4 Br -0.150771 Electronic spatial extent (au): = 499.0642 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.3536 Z= 0.0000 Tot= 0.3536 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.9581 YY= -56.1895 ZZ= -57.1444 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8059 YY= -2.4255 ZZ= -3.3804 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0046 YYY= -60.0237 ZZZ= 0.0000 XYY= 0.0034 XXY= -15.4801 XXZ= 0.0000 XZZ= 0.0030 YZZ= -25.4518 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.9091 YYYY= -723.0530 ZZZZ= -550.1283 XXXY= 0.0329 XXXZ= 0.0000 YYYX= 0.0320 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -131.7144 XXZZ= -101.4394 YYZZ= -221.7587 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0128 N-N= 8.790245578968D+01 E-N=-8.397380231593D+02 KE= 2.574048376517D+02 Symmetry A' KE= 2.298309874096D+02 Symmetry A" KE= 2.757385024205D+01 1|1| IMPERIAL COLLEGE-SKCH-135-008|FOpt|RB3LYP|Gen|Al1Br1Cl2|RLK3917|0 3-May-2019|0||# opt freq b3lyp/gen geom=connectivity gfinput pseudo=re ad||Al||0,1|Al,-0.7340483273,0.,-0.4599333144|Cl,-0.2381557724,-1.8143 063295,0.4791983685|Cl,-0.2381557724,1.8143063295,0.4791983685|Br,-1.7 914073079,0.,-2.4630802125||Version=EM64W-G09RevD.01|State=1-A'|HF=-28 5.7030076|RMSD=8.659e-009|RMSF=5.532e-005|Dipole=-0.0651048,0.,-0.1229 273|Quadrupole=2.9825399,-2.5132621,-0.4692778,0.,-2.5267407,0.|PG=CS [SG(Al1Br1),X(Cl2)]||@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 3 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 12:51:45 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al.chk" -- Al -- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,-0.7340483273,0.,-0.4599333144 Cl,0,-0.2381557724,-1.8143063295,0.4791983685 Cl,0,-0.2381557724,1.8143063295,0.4791983685 Br,0,-1.7914073079,0.,-2.4630802125 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1023 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1023 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2651 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.3143 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.3428 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.3428 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -179.9903 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.734048 0.000000 -0.459933 2 17 0 -0.238156 -1.814306 0.479198 3 17 0 -0.238156 1.814306 0.479198 4 35 0 -1.791407 0.000000 -2.463080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.102281 0.000000 3 Cl 2.102281 3.628613 0.000000 4 Br 2.265084 3.789631 3.789631 0.000000 Stoichiometry AlBrCl2 Framework group CS[SG(AlBr),X(Cl2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.000139 0.526456 0.000000 2 17 0 -0.000139 1.588472 1.814306 3 17 0 -0.000139 1.588472 -1.814306 4 35 0 0.000187 -1.738628 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1952530 1.1984394 0.7752257 Basis read from chk: "H:\2nd Yr Inorganic Comp\Al.chk" (5D, 7F) Pseudo-potential data read from chk file. 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 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+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 A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 27 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 87.9024557897 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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 3.31D-02 NBF= 27 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 27 15 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al.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 (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=1295999. 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) = -285.703007590 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.1099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 42 NOA= 17 NOB= 17 NVA= 25 NVB= 25 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1270969. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.54D-15 8.33D-09 XBig12= 5.97D+01 3.83D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.54D-15 8.33D-09 XBig12= 5.87D+00 7.33D-01. 12 vectors produced by pass 2 Test12= 3.54D-15 8.33D-09 XBig12= 4.49D-02 6.73D-02. 12 vectors produced by pass 3 Test12= 3.54D-15 8.33D-09 XBig12= 1.77D-04 3.88D-03. 12 vectors produced by pass 4 Test12= 3.54D-15 8.33D-09 XBig12= 3.96D-07 1.88D-04. 6 vectors produced by pass 5 Test12= 3.54D-15 8.33D-09 XBig12= 4.17D-10 8.19D-06. 2 vectors produced by pass 6 Test12= 3.54D-15 8.33D-09 XBig12= 5.62D-13 2.56D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 68 with 12 vectors. Isotropic polarizability for W= 0.000000 45.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -56.15427 -4.24693 -2.80198 -2.79842 -2.79829 Alpha occ. eigenvalues -- -0.84328 -0.83040 -0.78666 -0.46682 -0.40678 Alpha occ. eigenvalues -- -0.39643 -0.37238 -0.35649 -0.35331 -0.35028 Alpha occ. eigenvalues -- -0.33186 -0.32201 Alpha virt. eigenvalues -- -0.07888 -0.06234 0.04630 0.05275 0.09141 Alpha virt. eigenvalues -- 0.14176 0.17196 0.18449 0.38086 0.39068 Alpha virt. eigenvalues -- 0.40089 0.47841 0.48400 0.52805 0.54569 Alpha virt. eigenvalues -- 0.60314 0.68931 0.72003 0.72786 0.74103 Alpha virt. eigenvalues -- 0.75226 0.76806 7.98771 8.11768 18.97742 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.296750 0.402622 0.402622 0.409649 2 Cl 0.402622 6.794484 -0.012806 -0.015507 3 Cl 0.402622 -0.012806 6.794484 -0.015507 4 Br 0.409649 -0.015507 -0.015507 6.772136 Mulliken charges: 1 1 Al 0.488356 2 Cl -0.168793 3 Cl -0.168793 4 Br -0.150771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.488356 2 Cl -0.168793 3 Cl -0.168793 4 Br -0.150771 APT charges: 1 1 Al 1.655912 2 Cl -0.576899 3 Cl -0.576899 4 Br -0.502114 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.655912 2 Cl -0.576899 3 Cl -0.576899 4 Br -0.502114 Electronic spatial extent (au): = 499.0642 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.3536 Z= 0.0000 Tot= 0.3536 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.9581 YY= -56.1895 ZZ= -57.1444 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8059 YY= -2.4255 ZZ= -3.3804 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0046 YYY= -60.0237 ZZZ= 0.0000 XYY= 0.0034 XXY= -15.4801 XXZ= 0.0000 XZZ= 0.0030 YZZ= -25.4518 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.9091 YYYY= -723.0530 ZZZZ= -550.1283 XXXY= 0.0329 XXXZ= 0.0000 YYYX= 0.0320 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -131.7144 XXZZ= -101.4394 YYZZ= -221.7587 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0128 N-N= 8.790245578968D+01 E-N=-8.397380233397D+02 KE= 2.574048376700D+02 Symmetry A' KE= 2.298309874258D+02 Symmetry A" KE= 2.757385024426D+01 Exact polarizability: 26.943 -0.004 60.334 0.000 0.000 50.592 Approx polarizability: 31.207 -0.006 82.593 0.000 0.000 67.569 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0024 -0.0024 -0.0020 1.8269 2.9309 4.9652 Low frequencies --- 119.7790 132.7679 182.5577 Diagonal vibrational polarizability: 31.9015832 29.3127855 23.1417575 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 119.7789 132.7679 182.5577 Red. masses -- 37.6570 39.5074 28.4778 Frc consts -- 0.3183 0.4103 0.5592 IR Inten -- 5.6950 7.7955 39.5075 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.47 0.00 0.25 0.00 0.93 0.00 0.00 2 17 0.00 0.55 0.18 0.00 -0.48 0.43 -0.24 0.00 0.00 3 17 0.00 -0.55 0.18 0.00 -0.48 -0.43 -0.24 0.00 0.00 4 35 0.00 0.00 -0.32 0.00 0.34 0.00 -0.10 0.00 0.00 4 5 6 A' A' A" Frequencies -- 310.3915 550.9213 604.2213 Red. masses -- 39.7330 29.6741 29.1668 Frc consts -- 2.2554 5.3065 6.2738 IR Inten -- 5.8153 178.0538 169.0281 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.37 0.00 0.00 0.89 0.00 0.00 0.00 0.85 2 17 0.00 0.27 0.54 0.00 -0.17 -0.26 0.00 -0.18 -0.32 3 17 0.00 0.27 -0.54 0.00 -0.17 0.26 0.00 0.18 -0.32 4 35 0.00 -0.36 0.00 0.00 -0.15 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 175.83758 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 822.110791505.909432328.02022 X -0.00010 0.00000 1.00000 Y 1.00000 0.00000 0.00010 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10536 0.05752 0.03720 Rotational constants (GHZ): 2.19525 1.19844 0.77523 Zero-point vibrational energy 11368.3 (Joules/Mol) 2.71710 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.33 191.02 262.66 446.58 792.65 (Kelvin) 869.34 Zero-point correction= 0.004330 (Hartree/Particle) Thermal correction to Energy= 0.009876 Thermal correction to Enthalpy= 0.010821 Thermal correction to Gibbs Free Energy= -0.027904 Sum of electronic and zero-point Energies= -285.698678 Sum of electronic and thermal Energies= -285.693131 Sum of electronic and thermal Enthalpies= -285.692187 Sum of electronic and thermal Free Energies= -285.730911 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.198 15.493 81.502 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.400 Rotational 0.889 2.981 29.445 Vibrational 4.420 9.531 10.657 Vibration 1 0.609 1.933 3.104 Vibration 2 0.613 1.921 2.906 Vibration 3 0.630 1.864 2.302 Vibration 4 0.699 1.654 1.360 Vibration 5 0.906 1.138 0.542 Vibration 6 0.963 1.023 0.442 Q Log10(Q) Ln(Q) Total Bot 0.683643D+13 12.834830 29.553287 Total V=0 0.670617D+15 14.826475 34.139220 Vib (Bot) 0.122745D+00 -0.910998 -2.097649 Vib (Bot) 1 0.170621D+01 0.232033 0.534275 Vib (Bot) 2 0.153443D+01 0.185946 0.428156 Vib (Bot) 3 0.109923D+01 0.041088 0.094608 Vib (Bot) 4 0.609069D+00 -0.215333 -0.495823 Vib (Bot) 5 0.284603D+00 -0.545761 -1.256661 Vib (Bot) 6 0.246054D+00 -0.608969 -1.402204 Vib (V=0) 0.120406D+02 1.080648 2.488283 Vib (V=0) 1 0.227796D+01 0.357547 0.823282 Vib (V=0) 2 0.211383D+01 0.325071 0.748504 Vib (V=0) 3 0.170760D+01 0.232386 0.535090 Vib (V=0) 4 0.128801D+01 0.109920 0.253101 Vib (V=0) 5 0.107532D+01 0.031540 0.072623 Vib (V=0) 6 0.105726D+01 0.024183 0.055684 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.916480D+08 7.962123 18.333465 Rotational 0.607721D+06 5.783704 13.317472 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000048425 0.000000000 -0.000103525 2 17 0.000031986 -0.000078641 0.000064596 3 17 0.000031986 0.000078641 0.000064596 4 35 -0.000015547 0.000000000 -0.000025666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103525 RMS 0.000055320 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104270 RMS 0.000063235 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16925 R2 0.00438 0.16925 R3 0.00440 0.00440 0.14128 A1 0.00406 0.00406 -0.00788 0.05998 A2 0.00386 -0.00792 0.00394 -0.02999 0.05728 A3 -0.00792 0.00386 0.00394 -0.02999 -0.02729 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.05728 D1 0.00000 0.03827 ITU= 0 Eigenvalues --- 0.03827 0.08287 0.08747 0.14230 0.16657 Eigenvalues --- 0.17511 Angle between quadratic step and forces= 19.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060983 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.77D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97274 0.00010 0.00000 0.00062 0.00062 3.97336 R2 3.97274 0.00010 0.00000 0.00062 0.00062 3.97336 R3 4.28039 0.00003 0.00000 0.00011 0.00011 4.28050 A1 2.08243 -0.00006 0.00000 -0.00071 -0.00071 2.08172 A2 2.10038 0.00003 0.00000 0.00035 0.00035 2.10073 A3 2.10038 0.00003 0.00000 0.00035 0.00035 2.10073 D1 -3.14142 -0.00001 0.00000 -0.00017 -0.00017 -3.14159 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000729 0.001800 YES RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-9.870604D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1023 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.1023 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.2651 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.3143 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 120.3428 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.3428 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -179.9903 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-008|Freq|RB3LYP|Gen|Al1Br1Cl2|RLK3917|0 3-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/C hkBas Freq||Al||0,1|Al,-0.7340483273,0.,-0.4599333144|Cl,-0.2381557724 ,-1.8143063295,0.4791983685|Cl,-0.2381557724,1.8143063295,0.4791983685 |Br,-1.7914073079,0.,-2.4630802125||Version=EM64W-G09RevD.01|State=1-A '|HF=-285.7030076|RMSD=1.340e-009|RMSF=5.532e-005|ZeroPoint=0.00433|Th ermal=0.0098764|Dipole=-0.0651047,0.,-0.1229271|DipoleDeriv=1.1958985, 0.,0.4726509,0.,1.9301347,0.,0.4726414,0.,1.841702,-0.3911215,0.111774 ,-0.1096718,0.1218441,-0.7986403,0.2307979,-0.109654,0.2116697,-0.5409 342,-0.3911215,-0.111774,-0.1096718,-0.1218441,-0.7986403,-0.2307979,- 0.109654,-0.2116697,-0.5409342,-0.4136556,0.,-0.2533072,0.,-0.3328542, 0.,-0.2533334,0.,-0.7598336|Polar=34.2198943,0.,50.5915785,13.7854809, 0.,53.0567945|PG=CS [SG(Al1Br1),X(Cl2)]|NImag=0||0.07223980,0.,0.25292 148,0.08372556,0.,0.18663475,-0.01827053,0.03052558,-0.01652680,0.0137 8478,0.03009655,-0.12168450,0.05699851,-0.03216576,0.12893421,-0.01652 647,0.05780987,-0.04084310,0.01994162,-0.06091733,0.04102335,-0.018270 53,-0.03052558,-0.01652680,0.00314897,0.00099610,-0.00018020,0.0137847 8,-0.03009655,-0.12168450,-0.05699851,-0.00099610,-0.00741189,-0.00188 641,0.03216576,0.12893421,-0.01652647,-0.05780987,-0.04084310,-0.00018 020,0.00188641,0.00290292,0.01994162,0.06091733,0.04102335,-0.03569874 ,0.,-0.05067196,0.00133678,0.00107311,-0.00323495,0.00133678,-0.001073 11,-0.00323495,0.03302517,0.,-0.00955248,0.,0.00263629,0.00016219,0.00 499387,-0.00263629,0.00016219,-0.00499387,0.,0.00922811,-0.05067263,0. ,-0.10494855,-0.00323462,0.00203242,-0.00308317,-0.00323462,-0.0020324 2,-0.00308317,0.05714187,0.,0.11111489||0.00004843,0.,0.00010353,-0.00 003199,0.00007864,-0.00006460,-0.00003199,-0.00007864,-0.00006460,0.00 001555,0.,0.00002567|||@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 12:52:09 2019.