Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4920. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 1\BBr3\ELM_BBr3_OPT_631g_ dp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/gen geom=connectivity pseudo=read gfinput scf=conver =9 int=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- BH3optimisationbetterbasisset ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00217 0. Br -0.775 -1.34017 0. Br 1.54 0.00217 0. Br -0.765 1.32718 0. Add virtual bond connecting atoms Br4 and B1 Dist= 2.89D+00. Add virtual bond connecting atoms Br3 and B1 Dist= 2.91D+00. Add virtual bond connecting atoms Br2 and B1 Dist= 2.93D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.55 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,4) 1.53 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 -0.775000 -1.340174 0.000000 3 35 0 1.540000 0.002165 0.000000 4 35 0 -0.765000 1.327184 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.550000 0.000000 3 Br 1.540000 2.676023 0.000000 4 Br 1.530000 2.667377 2.658703 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 -0.775000 -1.336828 0.000000 3 35 0 1.540000 0.005511 0.000000 4 35 0 -0.765000 1.330530 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8137139 1.7867184 0.9000575 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 65.2447142690 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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=1163534. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -64.0881927392 A.U. after 12 cycles NFock= 12 Conv=0.75D-09 -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 -0.32006 -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 -- 0.35595 0.35989 0.37707 0.43132 0.43449 Alpha virt. eigenvalues -- 0.50108 0.50287 0.53899 0.55330 0.61688 Alpha virt. eigenvalues -- 0.63143 0.63520 1.09017 1.09104 1.45008 Alpha virt. eigenvalues -- 1.45459 1.48471 19.52504 20.56180 20.59068 Condensed to atoms (all electrons): 1 2 3 4 1 B 4.084180 0.509477 0.512462 0.515518 2 Br 0.509477 6.817332 -0.258878 -0.262263 3 Br 0.512462 -0.258878 6.805048 -0.265709 4 Br 0.515518 -0.262263 -0.265709 6.792226 Mulliken charges: 1 1 B -0.621637 2 Br 0.194332 3 Br 0.207076 4 Br 0.220229 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.621637 2 Br 0.194332 3 Br 0.207076 4 Br 0.220229 Electronic spatial extent (au): = 288.6974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0798 Z= 0.0000 Tot= 0.0798 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7906 YY= -50.7898 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= 0.7399 YYY= 0.2391 ZZZ= 0.0000 XYY= -0.7394 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= -377.6611 YYYY= -377.6601 ZZZZ= -62.4992 XXXY= -1.1877 XXXZ= 0.0000 YYYX= -1.2378 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.8866 XXZZ= -73.2703 YYZZ= -73.2693 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.4477 N-N= 6.524471426901D+01 E-N=-2.654162883284D+02 KE= 3.951462609819D+01 Symmetry A' KE= 3.539701575817D+01 Symmetry A" KE= 4.117610340019D+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 0.000387457 -0.028546874 0.000000000 2 35 -0.201925156 -0.351597058 0.000000000 3 35 0.423207653 -0.001884422 0.000000000 4 35 -0.221669954 0.382028354 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.423207653 RMS 0.212014315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.441681237 RMS 0.277384588 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 0.56111 R2 0.00000 0.58353 R3 0.00000 0.00000 0.60716 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 0.05265 ITU= 0 Eigenvalues --- 0.05265 0.25000 0.25000 0.56111 0.58353 Eigenvalues --- 0.60716 RFO step: Lambda=-4.97561911D-01 EMin= 5.26513368D-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)= 0.11339474 RMS(Int)= 0.00004873 Iteration 2 RMS(Cart)= 0.00006857 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.62D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92907 0.40545 0.00000 0.16944 0.16944 3.09852 R2 2.91018 0.42321 0.00000 0.17319 0.17319 3.08337 R3 2.89128 0.44168 0.00000 0.17689 0.17689 3.06817 A1 2.09440 -0.00273 0.00000 -0.00162 -0.00162 2.09278 A2 2.09440 -0.00002 0.00000 -0.00001 -0.00001 2.09438 A3 2.09440 0.00275 0.00000 0.00163 0.00163 2.09602 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.441681 0.000015 NO RMS Force 0.277385 0.000010 NO Maximum Displacement 0.173188 0.000060 NO RMS Displacement 0.113396 0.000040 NO Predicted change in Energy=-1.938275D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000002 0.001974 0.000000 2 35 0 -0.819073 -1.418455 0.000000 3 35 0 1.631647 0.000209 0.000000 4 35 0 -0.812572 1.407613 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.639664 0.000000 3 Br 1.631650 2.831720 0.000000 4 Br 1.623604 2.826076 2.820460 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 -0.819631 -1.414839 0.000000 3 35 0 1.631648 0.002860 0.000000 4 35 0 -0.812017 1.411226 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6110173 1.5962608 0.8018026 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 61.5798507535 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\elm111\3rdyearinorganiccomp\Part 1\BBr3\ELM_BBr3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000197 Ang= 0.02 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=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=1163534. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -64.2624235648 A.U. after 12 cycles NFock= 12 Conv=0.98D-09 -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 0.000192637 -0.015122180 0.000000000 2 35 -0.123378645 -0.214635005 0.000000000 3 35 0.256944445 -0.000952367 0.000000000 4 35 -0.133758438 0.230709552 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.256944445 RMS 0.128665835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.266679776 RMS 0.168366745 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 0.67746 R2 0.12081 0.70894 R3 0.12531 0.13003 0.74194 A1 -0.00236 -0.00248 -0.00260 0.25003 A2 -0.00003 -0.00003 -0.00004 0.00000 0.25000 A3 0.00239 0.00251 0.00263 -0.00003 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25003 D1 0.00000 0.05265 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 1.53D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09852 0.24757 0.33888 0.00000 0.33888 3.43740 R2 3.08337 0.25695 0.34639 0.00000 0.34639 3.42976 R3 3.06817 0.26668 0.35377 0.00000 0.35377 3.42194 A1 2.09278 -0.00104 -0.00323 0.00000 -0.00323 2.08954 A2 2.09438 0.00000 -0.00002 0.00000 -0.00002 2.09436 A3 2.09602 0.00104 0.00326 0.00000 0.00326 2.09928 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.266680 0.000015 NO RMS Force 0.168367 0.000010 NO Maximum Displacement 0.346373 0.000060 NO RMS Displacement 0.226795 0.000040 NO Predicted change in Energy=-9.423228D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.001814 0.000000 2 35 0 -0.906965 -1.574938 0.000000 3 35 0 1.814940 -0.004075 0.000000 4 35 0 -0.907975 1.568538 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.818992 0.000000 3 Br 1.814949 3.142670 0.000000 4 Br 1.810813 3.143477 3.144420 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 -0.906789 -1.571789 0.000000 3 35 0 1.814940 -0.000622 0.000000 4 35 0 -0.908151 1.571687 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2969276 1.2952588 0.6480463 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 55.3608696176 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\elm111\3rdyearinorganiccomp\Part 1\BBr3\ELM_BBr3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000253 Ang= -0.03 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=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=1163534. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -64.4167229320 A.U. after 13 cycles NFock= 13 Conv=0.76D-09 -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 0.000044104 -0.003457143 0.000000000 2 35 -0.031275165 -0.053975299 0.000000000 3 35 0.064162129 0.000196330 0.000000000 4 35 -0.032931068 0.057236113 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.064162129 RMS 0.032120435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066033211 RMS 0.042036432 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 0.56032 R2 -0.00460 0.57473 R3 -0.00879 -0.01341 0.58869 A1 -0.00087 -0.00089 -0.00090 0.25001 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00087 0.00089 0.00091 -0.00001 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25001 D1 0.00000 0.05265 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05265 0.25000 0.25001 0.55401 0.57218 Eigenvalues --- 0.59758 RFO step: Lambda=-2.97619544D-05 EMin= 5.26513368D-02 Quartic linear search produced a step of 0.75431. Iteration 1 RMS(Cart)= 0.13094895 RMS(Int)= 0.04019745 Iteration 2 RMS(Cart)= 0.04019262 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 1.18D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43740 0.06238 0.25562 0.00402 0.25964 3.69704 R2 3.42976 0.06416 0.26128 0.00011 0.26139 3.69115 R3 3.42194 0.06603 0.26686 -0.00372 0.26313 3.68507 A1 2.08954 0.00069 -0.00244 0.00493 0.00250 2.09204 A2 2.09436 0.00001 -0.00002 0.00004 0.00003 2.09439 A3 2.09928 -0.00070 0.00246 -0.00498 -0.00252 2.09676 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.066033 0.000015 NO RMS Force 0.042036 0.000010 NO Maximum Displacement 0.261385 0.000060 NO RMS Displacement 0.171130 0.000040 NO Predicted change in Energy=-6.717573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000010 0.000358 0.000000 2 35 0 -0.976876 -1.694689 0.000000 3 35 0 1.953258 -0.002714 0.000000 4 35 0 -0.976371 1.688386 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.956387 0.000000 3 Br 1.953271 3.383558 0.000000 4 Br 1.950056 3.383075 3.382684 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 0.003211 0.000000 2 35 0 -0.983907 -1.687759 0.000000 3 35 0 1.953239 -0.007984 0.000000 4 35 0 -0.969333 1.695284 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1193554 1.1186860 0.5595103 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 51.4403536252 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\elm111\3rdyearinorganiccomp\Part 1\BBr3\ELM_BBr3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002135 Ang= 0.24 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=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=1163534. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -64.4360308441 A.U. after 13 cycles NFock= 13 Conv=0.24D-09 -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 0.000018015 -0.001394800 0.000000000 2 35 0.004040138 0.007093177 0.000000000 3 35 -0.007460904 0.000096415 0.000000000 4 35 0.003402750 -0.005794792 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007460904 RMS 0.003757375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008162975 RMS 0.004891785 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=-6.72D-03 R= 2.87D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 8.4853D-01 1.3583D+00 Trust test= 2.87D+00 RLast= 4.53D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47231 R2 -0.09566 0.48053 R3 -0.10291 -0.11077 0.48808 A1 -0.00011 -0.00012 -0.00012 0.25002 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00011 0.00012 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 0.05265 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05265 0.25000 0.25003 0.27408 0.57014 Eigenvalues --- 0.59670 RFO step: Lambda=-2.87543537D-06 EMin= 5.26513368D-02 Quartic linear search produced a step of -0.14044. Iteration 1 RMS(Cart)= 0.02404733 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.29D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69704 -0.00816 -0.03646 -0.00150 -0.03796 3.65907 R2 3.69115 -0.00746 -0.03671 -0.00001 -0.03672 3.65443 R3 3.68507 -0.00672 -0.03695 0.00145 -0.03551 3.64957 A1 2.09204 0.00016 -0.00035 0.00082 0.00047 2.09251 A2 2.09439 0.00000 0.00000 0.00002 0.00001 2.09440 A3 2.09676 -0.00016 0.00035 -0.00084 -0.00048 2.09628 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008163 0.000015 NO RMS Force 0.004892 0.000010 NO Maximum Displacement 0.036728 0.000060 NO RMS Displacement 0.024047 0.000040 NO Predicted change in Energy=-2.670792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000018 -0.000165 0.000000 2 35 0 -0.967109 -1.677659 0.000000 3 35 0 1.933823 -0.002593 0.000000 4 35 0 -0.966696 1.671758 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.936298 0.000000 3 Br 1.933842 3.349814 0.000000 4 Br 1.931268 3.349417 3.349098 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 -0.981800 -1.666383 0.000000 3 35 0 1.933744 -0.016882 0.000000 4 35 0 -0.951944 1.682902 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1419085 1.1413445 0.5708132 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 51.9573267013 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\elm111\3rdyearinorganiccomp\Part 1\BBr3\ELM_BBr3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002316 Ang= 0.27 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=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=1163534. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -64.4364461903 A.U. after 11 cycles NFock= 11 Conv=0.21D-09 -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 0.000019897 -0.001213513 0.000000000 2 35 0.000255744 0.000513782 0.000000000 3 35 0.000045815 0.000070154 0.000000000 4 35 -0.000321457 0.000629578 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213513 RMS 0.000438664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000705936 RMS 0.000350924 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= -4.15D-04 DEPred=-2.67D-04 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 6.36D-02 DXNew= 1.4270D+00 1.9092D-01 Trust test= 1.56D+00 RLast= 6.36D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.43750 R2 -0.12445 0.45719 R3 -0.12528 -0.12828 0.47577 A1 0.00094 0.00082 0.00070 0.25000 A2 0.00002 0.00002 0.00001 0.00000 0.25000 A3 -0.00096 -0.00084 -0.00071 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.05265 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05265 0.20420 0.25000 0.25008 0.56981 Eigenvalues --- 0.59635 RFO step: Lambda=-1.54221332D-06 EMin= 5.26513368D-02 Quartic linear search produced a step of -0.00562. Iteration 1 RMS(Cart)= 0.00043606 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.81D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65907 -0.00057 0.00021 -0.00109 -0.00088 3.65819 R2 3.65443 0.00005 0.00021 0.00001 0.00022 3.65465 R3 3.64957 0.00071 0.00020 0.00111 0.00131 3.65087 A1 2.09251 0.00013 0.00000 0.00051 0.00051 2.09302 A2 2.09440 0.00000 0.00000 0.00001 0.00001 2.09441 A3 2.09628 -0.00013 0.00000 -0.00052 -0.00052 2.09575 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000706 0.000015 NO RMS Force 0.000351 0.000010 NO Maximum Displacement 0.000945 0.000060 NO RMS Displacement 0.000436 0.000040 NO Predicted change in Energy=-7.853141D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000022 -0.000665 0.000000 2 35 0 -0.967162 -1.677594 0.000000 3 35 0 1.933936 -0.002428 0.000000 4 35 0 -0.966752 1.672027 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.935833 0.000000 3 Br 1.933959 3.350008 0.000000 4 Br 1.931959 3.349621 3.349296 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 -0.991486 -1.660741 0.000000 3 35 0 1.933727 -0.028049 0.000000 4 35 0 -0.942240 1.688517 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1417716 1.1412108 0.5707456 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 51.9542401190 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\elm111\3rdyearinorganiccomp\Part 1\BBr3\ELM_BBr3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002895 Ang= 0.33 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=1163534. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -64.4364476088 A.U. after 8 cycles NFock= 8 Conv=0.23D-09 -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 0.000019267 -0.000927640 0.000000000 2 35 0.000217814 0.000424845 0.000000000 3 35 -0.000000940 0.000045438 0.000000000 4 35 -0.000236142 0.000457356 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927640 RMS 0.000336133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000514142 RMS 0.000268868 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= -1.42D-06 DEPred=-7.85D-07 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-03 DXNew= 1.4270D+00 5.2491D-03 Trust test= 1.81D+00 RLast= 1.75D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.24928 R2 -0.12067 0.46093 R3 0.08529 -0.12538 0.25353 A1 0.03702 0.00242 -0.03532 0.24450 A2 0.00050 0.00009 -0.00038 -0.00004 0.25000 A3 -0.03752 -0.00251 0.03569 0.00554 0.00004 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24441 D1 0.00000 0.05265 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.05265 0.12111 0.21397 0.25000 0.28397 Eigenvalues --- 0.58361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.38197756D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.00930 -3.00930 Iteration 1 RMS(Cart)= 0.00128209 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.61D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65819 -0.00048 -0.00265 -0.00093 -0.00358 3.65461 R2 3.65465 0.00000 0.00066 -0.00062 0.00004 3.65469 R3 3.65087 0.00051 0.00393 -0.00027 0.00366 3.65453 A1 2.09302 0.00008 0.00154 -0.00009 0.00145 2.09447 A2 2.09441 0.00000 0.00002 -0.00001 0.00002 2.09443 A3 2.09575 -0.00009 -0.00157 0.00010 -0.00146 2.09429 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000514 0.000015 NO RMS Force 0.000269 0.000010 NO Maximum Displacement 0.002898 0.000060 NO RMS Displacement 0.001282 0.000040 NO Predicted change in Energy=-1.917945D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000029 -0.002199 0.000000 2 35 0 -0.967022 -1.677025 0.000000 3 35 0 1.933951 -0.002084 0.000000 4 35 0 -0.966901 1.672648 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933938 0.000000 3 Br 1.933980 3.349787 0.000000 4 Br 1.933896 3.349673 3.349577 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 -0.000057 0.000000 2 35 0 0.344535 -1.903058 0.000000 3 35 0 1.475720 1.249955 0.000000 4 35 0 -1.820254 0.653111 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1415482 1.1413834 0.5707329 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 51.9536474725 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\elm111\3rdyearinorganiccomp\Part 1\BBr3\ELM_BBr3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.936371 0.000000 0.000000 -0.351011 Ang= -41.10 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=1163534. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -64.4364501387 A.U. after 8 cycles NFock= 8 Conv=0.33D-09 -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 0.000017536 -0.000001856 0.000000000 2 35 0.000005512 0.000000098 0.000000000 3 35 -0.000009074 -0.000009014 0.000000000 4 35 -0.000013975 0.000010773 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017536 RMS 0.000008248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019163 RMS 0.000012011 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= -2.53D-06 DEPred=-1.92D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-03 DXNew= 1.4270D+00 1.6559D-02 Trust test= 1.32D+00 RLast= 5.52D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.24455 R2 -0.12582 0.45717 R3 0.08448 -0.12690 0.24792 A1 0.03344 0.00119 -0.03496 0.24538 A2 0.00013 0.00002 -0.00014 0.00003 0.25000 A3 -0.03357 -0.00121 0.03509 0.00459 -0.00004 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24545 D1 0.00000 0.05265 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.05265 0.12216 0.20439 0.25000 0.28039 Eigenvalues --- 0.58352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01639 -0.05493 0.03854 Iteration 1 RMS(Cart)= 0.00006829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.23D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65461 0.00000 -0.00002 0.00001 -0.00002 3.65460 R2 3.65469 -0.00001 -0.00001 0.00000 -0.00001 3.65468 R3 3.65453 0.00002 0.00001 0.00004 0.00005 3.65458 A1 2.09447 -0.00002 0.00000 -0.00007 -0.00006 2.09441 A2 2.09443 0.00000 0.00000 -0.00001 -0.00001 2.09442 A3 2.09429 0.00002 0.00000 0.00007 0.00007 2.09436 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000019 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.000114 0.000060 NO RMS Displacement 0.000068 0.000040 NO Predicted change in Energy=-1.647299D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000021 -0.002174 0.000000 2 35 0 -0.966981 -1.677010 0.000000 3 35 0 1.933953 -0.002145 0.000000 4 35 0 -0.966951 1.672669 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933930 0.000000 3 Br 1.933974 3.349716 0.000000 4 Br 1.933921 3.349679 3.349663 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 -0.000029 0.000000 2 35 0 1.145643 -1.558101 0.000000 3 35 0 0.776504 1.771213 0.000000 4 35 0 -1.922147 -0.213107 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414823 1.1414399 0.5707306 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 51.9535408868 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\elm111\3rdyearinorganiccomp\Part 1\BBr3\ELM_BBr3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974245 0.000000 0.000000 -0.225493 Ang= -26.06 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=1163534. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -64.4364495975 A.U. after 7 cycles NFock= 7 Conv=0.13D-09 -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 0.000012586 -0.000000427 0.000000000 2 35 -0.000000422 -0.000001208 0.000000000 3 35 -0.000008446 -0.000003461 0.000000000 4 35 -0.000003719 0.000005096 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012586 RMS 0.000004859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008446 RMS 0.000004754 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= 5.41D-07 DEPred=-1.65D-09 R=-3.29D+02 Trust test=-3.29D+02 RLast= 1.07D-04 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25012 R2 -0.13291 0.43293 R3 0.08026 -0.08426 0.20961 A1 0.04107 -0.04088 -0.00476 0.22486 A2 0.00147 -0.00607 0.00371 -0.00231 0.24976 A3 -0.04255 0.04695 0.00105 0.02744 0.00254 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22002 D1 0.00000 0.05265 ITU= -1 1 1 1 1 0 1 0 Eigenvalues --- 0.05265 0.12209 0.19917 0.20788 0.25036 Eigenvalues --- 0.55780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.42532 -0.41899 -0.02722 0.02090 Iteration 1 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65460 0.00000 -0.00001 0.00001 0.00000 3.65459 R2 3.65468 -0.00001 -0.00001 -0.00001 -0.00002 3.65466 R3 3.65458 0.00001 0.00002 0.00001 0.00002 3.65460 A1 2.09441 0.00000 -0.00003 0.00000 -0.00003 2.09438 A2 2.09442 0.00000 0.00000 0.00000 0.00000 2.09441 A3 2.09436 0.00001 0.00003 0.00000 0.00003 2.09439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000049 0.000060 YES RMS Displacement 0.000030 0.000040 YES Predicted change in Energy=-2.970801D-10 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) 120.0007 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0012 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9981 -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 -0.000021 -0.002174 0.000000 2 35 0 -0.966981 -1.677010 0.000000 3 35 0 1.933953 -0.002145 0.000000 4 35 0 -0.966951 1.672669 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933930 0.000000 3 Br 1.933974 3.349716 0.000000 4 Br 1.933921 3.349679 3.349663 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 -0.000029 0.000000 2 35 0 1.145643 -1.558101 0.000000 3 35 0 0.776504 1.771213 0.000000 4 35 0 -1.922147 -0.213107 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414823 1.1414399 0.5707306 ********************************************************************** 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 -- 0.40501 0.40501 0.44410 0.45356 0.45356 Alpha virt. eigenvalues -- 0.46289 0.50985 0.50985 0.51791 0.52341 Alpha virt. eigenvalues -- 0.52341 0.58323 1.16386 1.16386 1.33981 Alpha virt. eigenvalues -- 1.35895 1.35897 18.82988 19.13255 19.13263 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922204 0.360659 0.360653 0.360661 2 Br 0.360659 6.790159 -0.076106 -0.076111 3 Br 0.360653 -0.076106 6.790195 -0.076115 4 Br 0.360661 -0.076111 -0.076115 6.790161 Mulliken charges: 1 1 B -0.004176 2 Br 0.001399 3 Br 0.001374 4 Br 0.001403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004176 2 Br 0.001399 3 Br 0.001374 4 Br 0.001403 Electronic spatial extent (au): = 394.7498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6437 YY= -51.6440 ZZ= -50.4073 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4121 YY= -0.4123 ZZ= 0.8244 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8658 YYY= 1.3288 ZZZ= 0.0000 XYY= 3.8651 XXY= -1.3296 XXZ= 0.0000 XZZ= -0.0002 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2236 YYYY= -549.2406 ZZZZ= -69.5391 XXXY= 0.0009 XXXZ= 0.0000 YYYX= 0.0013 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0778 XXZZ= -107.0213 YYZZ= -107.0244 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0005 N-N= 5.195354088679D+01 E-N=-2.382203767220D+02 KE= 3.755907236519D+01 Symmetry A' KE= 3.368802518757D+01 Symmetry A" KE= 3.871047177623D+00 1|1| IMPERIAL COLLEGE-CHWS-100|FOpt|RB3LYP|Gen|B1Br3|ELM111|24-Feb-201 4|0||# opt=tight b3lyp/gen geom=connectivity pseudo=read gfinput scf=c onver=9 int=ultrafine||BH3optimisationbetterbasisset||0,1|B,-0.0000212 18,-0.0021743023,0.|Br,-0.966981185,-1.6770098862,0.|Br,1.9339532726,- 0.0021445138,0.|Br,-0.9669508696,1.6726687022,0.||Version=EM64W-G09Rev D.01|State=1-A'|HF=-64.4364496|RMSD=1.324e-010|RMSF=4.859e-006|Dipole= -0.0001089,-0.0000024,0.|Quadrupole=-0.3066221,-0.3062656,0.6128877,0. 0000419,0.,0.|PG=CS [SG(B1Br3)]||@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 24 14:28:54 2014.