Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5048. 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 24-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\nl411\Desktop\3rdyearlab\NL_BBr3_OPT_GEN.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- BH3 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00217 0. Br -0.765 1.32719 0. Br 1.54 0.00216 0. Br -0.775 -1.34017 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.53 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,4) 1.55 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.002165 0.000000 2 35 0 -0.764999 1.327185 0.000000 3 35 0 1.540000 0.002164 0.000000 4 35 0 -0.775001 -1.340174 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.530000 0.000000 3 Br 1.540000 2.658703 0.000000 4 Br 1.550000 2.667378 2.676023 0.000000 Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.005511 0.000000 2 35 0 -0.764999 1.330531 0.000000 3 35 0 1.540000 0.005510 0.000000 4 35 0 -0.775001 -1.336828 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8137134 1.7867176 0.9000571 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 5 No pseudopotential on this center. 2 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 3 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 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 0.2068882250D+04 0.1866274590D-02 0.3106495700D+03 0.1425148170D-01 0.7068303300D+02 0.6955161850D-01 0.1986108030D+02 0.2325729330D+00 0.6299304840D+01 0.4670787120D+00 0.2127026970D+01 0.3634314400D+00 SP 3 1.00 0.000000000000 0.4727971071D+01 -0.1303937974D+00 0.7459757992D-01 0.1190337736D+01 -0.1307889514D+00 0.3078466771D+00 0.3594116829D+00 0.1130944484D+01 0.7434568342D+00 SP 1 1.00 0.000000000000 0.1267512469D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6000000000D+00 0.1000000000D+01 **** 2 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 **** 3 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 **** 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 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 65.2447020546 Hartrees. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 2.93D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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') 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=1161062. 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) = -64.0881965219 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.6219 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -6.79872 -0.94782 -0.83067 -0.82904 -0.49717 Alpha occ. eigenvalues -- -0.46394 -0.46349 -0.46254 -0.32007 -0.32005 Alpha occ. eigenvalues -- -0.31813 -0.31729 -0.25389 Alpha virt. eigenvalues -- -0.02157 0.16197 0.18929 0.19203 0.31513 Alpha virt. eigenvalues -- 0.35596 0.35990 0.37707 0.43132 0.43449 Alpha virt. eigenvalues -- 0.50108 0.50287 0.53900 0.55330 0.61688 Alpha virt. eigenvalues -- 0.63143 0.63520 1.09017 1.09104 1.45008 Alpha virt. eigenvalues -- 1.45459 1.48472 19.52504 20.56180 20.59068 Condensed to atoms (all electrons): 1 2 3 4 1 B 4.084160 0.515494 0.512505 0.509454 2 Br 0.515494 6.792260 -0.265708 -0.262259 3 Br 0.512505 -0.265708 6.804998 -0.258876 4 Br 0.509454 -0.262259 -0.258876 6.817365 Mulliken charges: 1 1 B -0.621613 2 Br 0.220214 3 Br 0.207082 4 Br 0.194317 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.621613 2 Br 0.220214 3 Br 0.207082 4 Br 0.194317 Electronic spatial extent (au): = 288.6975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0798 Z= 0.0000 Tot= 0.0798 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7906 YY= -50.7899 ZZ= -47.5065 XY= -0.0286 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0949 YY= -1.0942 ZZ= 2.1891 XY= -0.0286 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7402 YYY= 0.2391 ZZZ= 0.0000 XYY= -0.7392 XXY= 0.0797 XXZ= 0.0000 XZZ= -0.0001 YZZ= 0.1117 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -377.6613 YYYY= -377.6603 ZZZZ= -62.4991 XXXY= -1.1877 XXXZ= 0.0000 YYYX= -1.2378 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.8867 XXZZ= -73.2703 YYZZ= -73.2692 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.4477 N-N= 6.524470205455D+01 E-N=-2.654162754622D+02 KE= 3.951463215659D+01 Symmetry A' KE= 3.539702123078D+01 Symmetry A" KE= 4.117610925818D+00 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. 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 5 0.000415686 -0.028547059 0.000000000 2 35 -0.221677871 0.382038542 0.000000000 3 35 0.423192078 -0.001883093 0.000000000 4 35 -0.201929892 -0.351608390 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.423192078 RMS 0.212015891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.441694015 RMS 0.277386646 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.60716 R2 0.00000 0.58353 R3 0.00000 0.00000 0.56111 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 0.05001 ITU= 0 Eigenvalues --- 0.05001 0.25000 0.25000 0.56111 0.58353 Eigenvalues --- 0.60716 RFO step: Lambda=-4.97567162D-01 EMin= 5.00057123D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.11339475 RMS(Int)= 0.00004873 Iteration 2 RMS(Cart)= 0.00006858 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.66D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89128 0.44169 0.00000 0.17689 0.17689 3.06817 R2 2.91018 0.42319 0.00000 0.17318 0.17318 3.08336 R3 2.92908 0.40547 0.00000 0.16944 0.16944 3.09852 A1 2.09439 0.00275 0.00000 0.00163 0.00163 2.09602 A2 2.09440 -0.00002 0.00000 -0.00001 -0.00001 2.09438 A3 2.09440 -0.00273 0.00000 -0.00162 -0.00162 2.09278 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.441694 0.000450 NO RMS Force 0.277387 0.000300 NO Maximum Displacement 0.173183 0.001800 NO RMS Displacement 0.113396 0.001200 NO Predicted change in Energy=-1.938292D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.001974 0.000000 2 35 0 -0.812571 1.407616 0.000000 3 35 0 1.631644 0.000208 0.000000 4 35 0 -0.819074 -1.418457 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.623607 0.000000 3 Br 1.631645 2.820458 0.000000 4 Br 1.639666 2.826080 2.831719 0.000000 Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.005268 0.000000 2 35 0 -0.812564 1.410913 0.000000 3 35 0 1.631644 0.003494 0.000000 4 35 0 -0.819081 -1.415159 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6110167 1.5962603 0.8018023 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 61.5798398807 Hartrees. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 3.39D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\3rdyearlab\NL_BBr3_OPT_GEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=1161062. 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) = -64.2624277285 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.6531 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. 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 5 0.000200688 -0.015123169 0.000000000 2 35 -0.133757259 0.230713253 0.000000000 3 35 0.256932243 -0.000951398 0.000000000 4 35 -0.123375672 -0.214638686 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.256932243 RMS 0.128664539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.266682389 RMS 0.168365034 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.74D-01 DEPred=-1.94D-01 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.99D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.74196 R2 0.13004 0.70893 R3 0.12533 0.12082 0.67748 A1 0.00264 0.00252 0.00240 0.25003 A2 -0.00005 -0.00005 -0.00005 0.00000 0.25000 A3 -0.00259 -0.00247 -0.00235 -0.00003 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25003 D1 0.00000 0.05001 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13095169 RMS(Int)= 0.09588776 Iteration 2 RMS(Cart)= 0.09586300 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.50D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06817 0.26668 0.35378 0.00000 0.35378 3.42195 R2 3.08336 0.25693 0.34637 0.00000 0.34637 3.42973 R3 3.09852 0.24757 0.33889 0.00000 0.33889 3.43741 A1 2.09602 0.00103 0.00326 0.00000 0.00326 2.09928 A2 2.09438 0.00001 -0.00002 0.00000 -0.00002 2.09436 A3 2.09278 -0.00104 -0.00323 0.00000 -0.00323 2.08954 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.266682 0.000450 NO RMS Force 0.168365 0.000300 NO Maximum Displacement 0.346363 0.001800 NO RMS Displacement 0.226795 0.001200 NO Predicted change in Energy=-9.422357D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000005 0.001815 0.000000 2 35 0 -0.907973 1.568545 0.000000 3 35 0 1.814932 -0.004077 0.000000 4 35 0 -0.906964 -1.574943 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.810820 0.000000 3 Br 1.814936 3.144416 0.000000 4 Br 1.818999 3.143488 3.142664 0.000000 Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.005065 0.000000 2 35 0 -0.910064 1.570585 0.000000 3 35 0 1.814933 0.001590 0.000000 4 35 0 -0.904869 -1.572898 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2969272 1.2952583 0.6480461 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 55.3608608594 Hartrees. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 4.46D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\3rdyearlab\NL_BBr3_OPT_GEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000668 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (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= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=1161062. 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) = -64.4167262824 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.6970 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. 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 5 0.000042319 -0.003457473 0.000000000 2 35 -0.032929775 0.057232383 0.000000000 3 35 0.064161951 0.000196132 0.000000000 4 35 -0.031274494 -0.053971042 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.064161951 RMS 0.032119093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066029336 RMS 0.042034672 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 0.58869 R2 -0.01341 0.57473 R3 -0.00878 -0.00460 0.56032 A1 0.00090 0.00088 0.00086 0.25001 A2 0.00001 0.00001 0.00001 0.00000 0.25000 A3 -0.00091 -0.00089 -0.00087 -0.00001 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25001 D1 0.00000 0.05001 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05001 0.25000 0.25001 0.55401 0.57217 Eigenvalues --- 0.59758 RFO step: Lambda=-2.97535807D-05 EMin= 5.00057123D-02 Quartic linear search produced a step of 0.75406. Iteration 1 RMS(Cart)= 0.13094897 RMS(Int)= 0.04014081 Iteration 2 RMS(Cart)= 0.04013598 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.57D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42195 0.06603 0.26677 -0.00373 0.26304 3.68500 R2 3.42973 0.06416 0.26118 0.00012 0.26131 3.69104 R3 3.43741 0.06238 0.25554 0.00401 0.25955 3.69696 A1 2.09928 -0.00070 0.00246 -0.00496 -0.00250 2.09678 A2 2.09436 0.00001 -0.00002 0.00000 -0.00001 2.09435 A3 2.08954 0.00069 -0.00244 0.00496 0.00252 2.09206 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.066029 0.000450 NO RMS Force 0.042035 0.000300 NO Maximum Displacement 0.261332 0.001800 NO RMS Displacement 0.171073 0.001200 NO Predicted change in Energy=-6.698591D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000011 0.000357 0.000000 2 35 0 -0.976363 1.688331 0.000000 3 35 0 1.953223 -0.002715 0.000000 4 35 0 -0.976872 -1.694634 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.950016 0.000000 3 Br 1.953214 3.382619 0.000000 4 Br 1.956348 3.382965 3.383496 0.000000 Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.003210 0.000000 2 35 0 -0.984054 1.686719 0.000000 3 35 0 1.953205 0.009036 0.000000 4 35 0 -0.969151 -1.696214 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1194103 1.1187354 0.5595364 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.4415520142 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 5.39D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\3rdyearlab\NL_BBr3_OPT_GEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001612 Ang= -0.18 deg. Initial guess orbital symmetries: Occupied (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= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=1161062. 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) = -64.4360358798 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.7180 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. 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 5 0.000024895 -0.001395501 0.000000000 2 35 0.003392107 -0.005782749 0.000000000 3 35 -0.007446150 0.000095453 0.000000000 4 35 0.004029148 0.007082797 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007446150 RMS 0.003749988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008148493 RMS 0.004882023 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 DE= -1.93D-02 DEPred=-6.70D-03 R= 2.88D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 8.4853D-01 1.3578D+00 Trust test= 2.88D+00 RLast= 4.53D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48808 R2 -0.11076 0.48054 R3 -0.10291 -0.09565 0.47232 A1 0.00011 0.00010 0.00010 0.25002 A2 0.00002 0.00002 0.00002 0.00000 0.25000 A3 -0.00013 -0.00013 -0.00012 -0.00002 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25002 D1 0.00000 0.05001 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05001 0.25000 0.25003 0.27410 0.57014 Eigenvalues --- 0.59670 RFO step: Lambda=-2.87583535D-06 EMin= 5.00057123D-02 Quartic linear search produced a step of -0.14016. Iteration 1 RMS(Cart)= 0.02399240 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.32D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.68500 -0.00670 -0.03687 0.00145 -0.03542 3.64958 R2 3.69104 -0.00745 -0.03663 -0.00001 -0.03663 3.65441 R3 3.69696 -0.00815 -0.03638 -0.00150 -0.03788 3.65908 A1 2.09678 -0.00015 0.00035 -0.00082 -0.00047 2.09631 A2 2.09435 -0.00001 0.00000 -0.00002 -0.00002 2.09433 A3 2.09206 0.00016 -0.00035 0.00084 0.00048 2.09254 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008148 0.000450 NO RMS Force 0.004882 0.000300 NO Maximum Displacement 0.036623 0.001800 NO RMS Displacement 0.023992 0.001200 NO Predicted change in Energy=-2.660415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000016 -0.000165 0.000000 2 35 0 -0.966722 1.671730 0.000000 3 35 0 1.933843 -0.002595 0.000000 4 35 0 -0.967137 -1.677629 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.931273 0.000000 3 Br 1.933829 3.349125 0.000000 4 Br 1.936303 3.349359 3.349839 0.000000 Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.002545 0.000000 2 35 0 -0.979751 1.666848 0.000000 3 35 0 1.933788 0.015202 0.000000 4 35 0 -0.954037 -1.682413 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1419144 1.1413412 0.5708139 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.9573560224 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 5.26D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\3rdyearlab\NL_BBr3_OPT_GEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001623 Ang= -0.19 deg. Initial guess orbital symmetries: Occupied (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= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=1161062. 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) = -64.4364493828 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.7156 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. 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 5 0.000023074 -0.001214087 0.000000000 2 35 -0.000321533 0.000630347 0.000000000 3 35 0.000044336 0.000068649 0.000000000 4 35 0.000254123 0.000515091 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214087 RMS 0.000438923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000706640 RMS 0.000351135 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -4.14D-04 DEPred=-2.66D-04 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 6.35D-02 DXNew= 1.4270D+00 1.9049D-01 Trust test= 1.55D+00 RLast= 6.35D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47582 R2 -0.12825 0.45719 R3 -0.12525 -0.12446 0.43749 A1 -0.00072 -0.00084 -0.00096 0.25000 A2 0.00003 0.00002 0.00002 0.00000 0.25000 A3 0.00069 0.00082 0.00094 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24999 D1 0.00000 0.05001 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05001 0.20425 0.25000 0.25008 0.56981 Eigenvalues --- 0.59635 RFO step: Lambda=-1.54368683D-06 EMin= 5.00057123D-02 Quartic linear search produced a step of -0.00559. Iteration 1 RMS(Cart)= 0.00043528 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64958 0.00071 0.00020 0.00111 0.00131 3.65088 R2 3.65441 0.00004 0.00020 0.00001 0.00022 3.65462 R3 3.65908 -0.00057 0.00021 -0.00109 -0.00088 3.65820 A1 2.09631 -0.00013 0.00000 -0.00052 -0.00051 2.09580 A2 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A3 2.09254 0.00013 0.00000 0.00052 0.00051 2.09306 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000707 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.000944 0.001800 YES RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-7.857809D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000015 -0.000665 0.000000 2 35 0 -0.966781 1.671994 0.000000 3 35 0 1.933958 -0.002431 0.000000 4 35 0 -0.967192 -1.677559 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.931964 0.000000 3 Br 1.933944 3.349327 0.000000 4 Br 1.935837 3.349553 3.350034 0.000000 Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.001909 0.000000 2 35 0 -0.983759 1.664649 0.000000 3 35 0 1.933861 0.019814 0.000000 4 35 0 -0.950102 -1.684735 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1417779 1.1412095 0.5707468 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.9542957724 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 5.26D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\3rdyearlab\NL_BBr3_OPT_GEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001185 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (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=1161062. 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) = -64.4364507018 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.7156 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. 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 5 0.000021306 -0.000928161 0.000000000 2 35 -0.000235567 0.000458899 0.000000000 3 35 -0.000001945 0.000043734 0.000000000 4 35 0.000216205 0.000425529 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928161 RMS 0.000336372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515190 RMS 0.000269081 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.32D-06 DEPred=-7.86D-07 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-03 DXNew= 1.4270D+00 5.2478D-03 Trust test= 1.68D+00 RLast= 1.75D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25287 R2 -0.12496 0.46090 R3 0.08533 -0.12115 0.24950 A1 0.03554 -0.00252 -0.03715 0.24445 A2 -0.00017 -0.00002 0.00012 0.00005 0.25000 A3 -0.03537 0.00254 0.03703 0.00550 -0.00005 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24454 D1 0.00000 0.05001 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.05001 0.12115 0.21380 0.25000 0.28375 Eigenvalues --- 0.58356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.38432017D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.01552 -3.01552 Iteration 1 RMS(Cart)= 0.00128231 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.36D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65088 0.00052 0.00394 -0.00027 0.00367 3.65455 R2 3.65462 0.00000 0.00065 -0.00062 0.00003 3.65466 R3 3.65820 -0.00048 -0.00266 -0.00092 -0.00358 3.65462 A1 2.09580 -0.00008 -0.00155 0.00010 -0.00146 2.09434 A2 2.09433 0.00000 0.00000 0.00001 0.00001 2.09434 A3 2.09306 0.00008 0.00155 -0.00010 0.00145 2.09451 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.002897 0.001800 NO RMS Displacement 0.001282 0.001200 NO Predicted change in Energy=-1.921211D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000014 -0.002198 0.000000 2 35 0 -0.966938 1.672614 0.000000 3 35 0 1.933976 -0.002091 0.000000 4 35 0 -0.967052 -1.676985 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933906 0.000000 3 Br 1.933962 3.349618 0.000000 4 Br 1.933942 3.349599 3.349811 0.000000 Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 -0.000046 0.000000 2 35 0 -0.218257 1.921505 0.000000 3 35 0 1.773334 -0.771728 0.000000 4 35 0 -1.555077 -1.149770 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1415603 1.1413754 0.5707339 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.9536940414 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 5.26D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\3rdyearlab\NL_BBr3_OPT_GEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977961 0.000000 0.000000 0.208788 Ang= 24.10 deg. Initial guess orbital symmetries: Occupied (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=1161062. 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) = -64.4364505428 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.7156 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. 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 5 0.000022948 -0.000006988 0.000000000 2 35 -0.000015840 0.000014023 0.000000000 3 35 -0.000015682 0.000004534 0.000000000 4 35 0.000008575 -0.000011569 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022948 RMS 0.000011169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020064 RMS 0.000011102 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= 1.59D-07 DEPred=-1.92D-06 R=-8.28D-02 Trust test=-8.28D-02 RLast= 5.52D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.24663 R2 -0.12561 0.45716 R3 0.08374 -0.12710 0.24731 A1 0.03699 -0.00147 -0.03509 0.24457 A2 -0.00112 0.00001 0.00118 0.00025 0.25002 A3 -0.03587 0.00146 0.03391 0.00518 -0.00027 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24508 D1 0.00000 0.05001 ITU= -1 1 1 1 0 1 0 Eigenvalues --- 0.05001 0.12084 0.20438 0.25004 0.28201 Eigenvalues --- 0.58350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99580 0.04612 -0.04192 Iteration 1 RMS(Cart)= 0.00004361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.21D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65455 0.00002 0.00004 0.00003 0.00007 3.65462 R2 3.65466 -0.00002 0.00001 -0.00003 -0.00002 3.65464 R3 3.65462 0.00001 -0.00002 0.00002 -0.00001 3.65461 A1 2.09434 0.00000 -0.00002 0.00002 0.00000 2.09434 A2 2.09434 0.00001 0.00000 0.00003 0.00003 2.09437 A3 2.09451 -0.00001 0.00002 -0.00005 -0.00003 2.09448 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-1.113676D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9339 -DE/DX = 0.0 ! ! R2 R(1,3) 1.934 -DE/DX = 0.0 ! ! R3 R(1,4) 1.9339 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9968 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9967 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0064 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000014 -0.002198 0.000000 2 35 0 -0.966938 1.672614 0.000000 3 35 0 1.933976 -0.002091 0.000000 4 35 0 -0.967052 -1.676985 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933906 0.000000 3 Br 1.933962 3.349618 0.000000 4 Br 1.933942 3.349599 3.349811 0.000000 Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 -0.000046 0.000000 2 35 0 -0.218257 1.921505 0.000000 3 35 0 1.773334 -0.771728 0.000000 4 35 0 -1.555077 -1.149770 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1415603 1.1413754 0.5707339 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -6.89863 -0.83673 -0.79055 -0.79054 -0.50782 Alpha occ. eigenvalues -- -0.42371 -0.42370 -0.37927 -0.32546 -0.32546 Alpha occ. eigenvalues -- -0.32051 -0.32051 -0.29605 Alpha virt. eigenvalues -- -0.08464 -0.00983 0.07170 0.07171 0.39368 Alpha virt. eigenvalues -- 0.40500 0.40501 0.44410 0.45356 0.45357 Alpha virt. eigenvalues -- 0.46289 0.50985 0.50985 0.51791 0.52339 Alpha virt. eigenvalues -- 0.52342 0.58323 1.16386 1.16386 1.33981 Alpha virt. eigenvalues -- 1.35894 1.35899 18.82989 19.13260 19.13261 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922206 0.360660 0.360666 0.360652 2 Br 0.360660 6.790183 -0.076123 -0.076125 3 Br 0.360666 -0.076123 6.790158 -0.076088 4 Br 0.360652 -0.076125 -0.076088 6.790168 Mulliken charges: 1 1 B -0.004184 2 Br 0.001405 3 Br 0.001387 4 Br 0.001393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004184 2 Br 0.001405 3 Br 0.001387 4 Br 0.001393 Electronic spatial extent (au): = 394.7481 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6435 YY= -51.6441 ZZ= -50.4073 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4119 YY= -0.4125 ZZ= 0.8243 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3603 YYY= 3.8560 ZZZ= 0.0000 XYY= -1.3605 XXY= -3.8539 XXZ= 0.0000 XZZ= -0.0001 YZZ= 0.0004 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2623 YYYY= -549.1940 ZZZZ= -69.5391 XXXY= -0.0013 XXXZ= 0.0000 YYYX= -0.0022 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0778 XXZZ= -107.0291 YYZZ= -107.0157 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0008 N-N= 5.195369404141D+01 E-N=-2.382206865236D+02 KE= 3.755908469595D+01 Symmetry A' KE= 3.368803923748D+01 Symmetry A" KE= 3.871045458464D+00 1|1| IMPERIAL COLLEGE-CHWS-109|FOpt|RB3LYP|Gen|B1Br3|NL411|24-Feb-2014 |0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||BH3 optimis ation||0,1|B,0.0000143311,-0.002197928,0.|Br,-0.9669380446,1.672613981 6,0.|Br,1.9339758739,-0.0020908692,0.|Br,-0.9670521603,-1.6769851844,0 .||Version=EM64W-G09RevD.01|State=1-A'|HF=-64.4364505|RMSD=2.753e-009| RMSF=1.117e-005|Dipole=-0.0000135,0.0000037,0.|Quadrupole=-0.3064085,- 0.3064687,0.6128772,0.0002647,0.,0.|PG=CS [SG(B1Br3)]||@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 24 15:32:51 2014.