Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5652. 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 10-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ac5116\Documents\Labs\Year 2\year_2_norg_comp\Bh3\AC51 16_bbr3_opt_B3LYP_631G_d_p_LANL2DZ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseu do=read ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------- BBr3 Optimisation mixed basis + pseudo -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. Br 0. 2.02 0. Br 1.74937 -1.01 0. Br -1.74937 -1.01 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.02 estimate D2E/DX2 ! ! R2 R(1,3) 2.02 estimate D2E/DX2 ! ! R3 R(1,4) 2.02 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 0.000000 0.000000 2 35 0 0.000000 2.020000 0.000000 3 35 0 1.749371 -1.010000 0.000000 4 35 0 -1.749371 -1.010000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 2.020000 0.000000 3 Br 2.020000 3.498743 0.000000 4 Br 2.020000 3.498743 3.498743 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),3C2(Br)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.020000 0.000000 3 35 0 -1.749371 -1.010000 0.000000 4 35 0 1.749371 -1.010000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0462736 1.0462736 0.5231368 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 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 49.7401661707 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 456. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 6.82D-02 NBF= 17 3 11 7 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 17 3 11 7 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 (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (E') (E') (A1') (A1') (E") (E") (A2") (E') (E') (A2') (E") (E") (A1') (E') (E') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=1164398. 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) = -64.4290350710 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.7255 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (E') (E') (A1') (A1') (E") (E") (A2") (E') (E') (A2') (E") (E") (A1') (E') (E') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.92145 -0.82169 -0.78560 -0.78560 -0.50766 Alpha occ. eigenvalues -- -0.41593 -0.41593 -0.36876 -0.32500 -0.32500 Alpha occ. eigenvalues -- -0.32069 -0.32069 -0.30082 Alpha virt. eigenvalues -- -0.09779 -0.05057 0.04274 0.04274 0.38893 Alpha virt. eigenvalues -- 0.40108 0.40108 0.44561 0.44561 0.44584 Alpha virt. eigenvalues -- 0.47544 0.50610 0.50610 0.52008 0.54996 Alpha virt. eigenvalues -- 0.54996 0.58129 1.17120 1.17120 1.30431 Alpha virt. eigenvalues -- 1.31869 1.31869 18.70538 18.89429 18.89429 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.935855 0.337145 0.337145 0.337145 2 Br 0.337145 6.794684 -0.057129 -0.057129 3 Br 0.337145 -0.057129 6.794684 -0.057129 4 Br 0.337145 -0.057129 -0.057129 6.794684 Mulliken charges: 1 1 B 0.052711 2 Br -0.017570 3 Br -0.017570 4 Br -0.017570 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.052711 2 Br -0.017570 3 Br -0.017570 4 Br -0.017570 Electronic spatial extent (au): = 421.0055 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= -51.8997 YY= -51.8997 ZZ= -50.8886 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3370 YY= -0.3370 ZZ= 0.6740 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.9424 ZZZ= 0.0000 XYY= 0.0000 XXY= -4.9424 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -592.5361 YYYY= -592.5361 ZZZZ= -70.6343 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -197.5120 XXZZ= -115.6093 YYZZ= -115.6093 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.974016617066D+01 E-N=-2.336481224969D+02 KE= 3.734013772411D+01 Symmetry A1 KE= 2.827879188785D+01 Symmetry A2 KE= 1.341998676023D+00 Symmetry B1 KE= 5.205875956141D+00 Symmetry B2 KE= 2.513471204105D+00 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 456. 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 0.000000000 0.000000000 0.000000000 2 35 0.000000000 -0.028361767 0.000000000 3 35 -0.024562011 0.014180884 0.000000000 4 35 0.024562011 0.014180884 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.028361767 RMS 0.014180884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028361767 RMS 0.018567135 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 0.13451 R2 0.00000 0.13451 R3 0.00000 0.00000 0.13451 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 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.13451 0.13451 0.13451 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-1.60298841D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.919 Iteration 1 RMS(Cart)= 0.11338934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.21D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81725 -0.02836 0.00000 -0.17321 -0.17321 3.64404 R2 3.81725 -0.02836 0.00000 -0.17321 -0.17321 3.64404 R3 3.81725 -0.02836 0.00000 -0.17321 -0.17321 3.64404 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.028362 0.000450 NO RMS Force 0.018567 0.000300 NO Maximum Displacement 0.173205 0.001800 NO RMS Displacement 0.113389 0.001200 NO Predicted change in Energy=-8.684164D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 1.928344 0.000000 3 35 0 1.669995 -0.964172 0.000000 4 35 0 -1.669995 -0.964172 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.928344 0.000000 3 Br 1.928344 3.339989 0.000000 4 Br 1.928344 3.339989 3.339989 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),3C2(Br)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 1.928344 0.000000 3 35 0 -1.669995 -0.964172 0.000000 4 35 0 1.669995 -0.964172 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1480983 1.1480983 0.5740492 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 52.1043678428 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. 12 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= 6.02D-02 NBF= 17 3 11 7 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 17 3 11 7 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ac5116\Documents\Labs\Year 2\year_2_norg_comp\Bh3\AC5116_bbr3_opt_B3LYP_631G_d_p_LANL2DZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2") (?A) (?A) (?B) (?B) (?A) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) 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=1164398. 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) = -64.4364132091 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.7149 12 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 0.000000000 0.000000000 0.000000000 2 35 0.000000000 0.002294980 0.000000000 3 35 0.001987511 -0.001147490 0.000000000 4 35 -0.001987511 -0.001147490 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002294980 RMS 0.001147490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002294980 RMS 0.001502417 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= -7.38D-03 DEPred=-8.68D-03 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.50D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14867 R2 0.01416 0.14867 R3 0.01416 0.01416 0.14867 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 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.13451 0.13451 0.17700 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.06129. Iteration 1 RMS(Cart)= 0.00694991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.25D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64404 0.00229 0.01062 0.00000 0.01062 3.65466 R2 3.64404 0.00229 0.01062 0.00000 0.01062 3.65466 R3 3.64404 0.00229 0.01062 0.00000 0.01062 3.65466 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002295 0.000450 NO RMS Force 0.001502 0.000300 NO Maximum Displacement 0.010616 0.001800 NO RMS Displacement 0.006950 0.001200 NO Predicted change in Energy=-4.316956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 1.933962 0.000000 3 35 0 1.674860 -0.966981 0.000000 4 35 0 -1.674860 -0.966981 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933962 0.000000 3 Br 1.933962 3.349720 0.000000 4 Br 1.933962 3.349720 3.349720 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),3C2(Br)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 1.933962 0.000000 3 35 0 -1.674860 -0.966981 0.000000 4 35 0 1.674860 -0.966981 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414379 1.1414379 0.5707190 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.9530134107 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. 12 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= 6.07D-02 NBF= 17 3 11 7 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 17 3 11 7 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ac5116\Documents\Labs\Year 2\year_2_norg_comp\Bh3\AC5116_bbr3_opt_B3LYP_631G_d_p_LANL2DZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2") (?A) (?A) (?B) (?B) (?A) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=1164398. 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) = -64.4364494686 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.7156 12 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 0.000000000 0.000000000 0.000000000 2 35 0.000000000 -0.000007688 0.000000000 3 35 -0.000006658 0.000003844 0.000000000 4 35 0.000006658 0.000003844 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007688 RMS 0.000003844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007688 RMS 0.000005033 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.63D-05 DEPred=-4.32D-05 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.4853D-01 5.5163D-02 Trust test= 8.40D-01 RLast= 1.84D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16198 R2 0.02746 0.16198 R3 0.02746 0.02746 0.16198 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 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.13451 0.13451 0.21690 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00338. Iteration 1 RMS(Cart)= 0.00002352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.00D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65466 -0.00001 -0.00004 0.00000 -0.00004 3.65462 R2 3.65466 -0.00001 -0.00004 0.00000 -0.00004 3.65462 R3 3.65466 -0.00001 -0.00004 0.00000 -0.00004 3.65462 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-4.086280D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.934 -DE/DX = 0.0 ! ! R2 R(1,3) 1.934 -DE/DX = 0.0 ! ! R3 R(1,4) 1.934 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -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 0.000000 0.000000 0.000000 2 35 0 0.000000 1.933962 0.000000 3 35 0 1.674860 -0.966981 0.000000 4 35 0 -1.674860 -0.966981 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933962 0.000000 3 Br 1.933962 3.349720 0.000000 4 Br 1.933962 3.349720 3.349720 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),3C2(Br)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 1.933962 0.000000 3 35 0 -1.674860 -0.966981 0.000000 4 35 0 1.674860 -0.966981 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414379 1.1414379 0.5707190 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?B) (?B) (?A) (?B) (?B) (A2") (?B) (?B) (?C) (?C) (?A) Virtual (A2") (?A) (?B) (?B) (A2") (?B) (?B) (?A) (?B) (?B) (?A) (?C) (?C) (A2") (?B) (?B) (?A) (?C) (?C) (?A) (?B) (?B) (?A) (?B) (?B) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -6.89864 -0.83672 -0.79054 -0.79054 -0.50782 Alpha occ. eigenvalues -- -0.42370 -0.42370 -0.37927 -0.32546 -0.32546 Alpha occ. eigenvalues -- -0.32051 -0.32051 -0.29605 Alpha virt. eigenvalues -- -0.08464 -0.00984 0.07169 0.07169 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 1.33980 Alpha virt. eigenvalues -- 1.35895 1.35895 18.82986 19.13253 19.13253 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922207 0.360652 0.360652 0.360652 2 Br 0.360652 6.790171 -0.076106 -0.076106 3 Br 0.360652 -0.076106 6.790171 -0.076106 4 Br 0.360652 -0.076106 -0.076106 6.790171 Mulliken charges: 1 1 B -0.004163 2 Br 0.001388 3 Br 0.001388 4 Br 0.001388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004163 2 Br 0.001388 3 Br 0.001388 4 Br 0.001388 Electronic spatial extent (au): = 394.7556 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= -51.6439 YY= -51.6439 ZZ= -50.4074 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4122 YY= -0.4122 ZZ= 0.8243 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.0877 ZZZ= 0.0000 XYY= 0.0000 XXY= -4.0877 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2420 YYYY= -549.2420 ZZZZ= -69.5394 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0807 XXZZ= -107.0248 YYZZ= -107.0248 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.195301341073D+01 E-N=-2.382192886044D+02 KE= 3.755901660865D+01 Symmetry A1 KE= 2.838736726708D+01 Symmetry A2 KE= 1.350847763010D+00 Symmetry B1 KE= 5.300606252848D+00 Symmetry B2 KE= 2.520195325714D+00 1|1| IMPERIAL COLLEGE-CHWS-133|FOpt|RB3LYP|Gen|B1Br3|AC5116|10-May-201 8|0||# opt b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseudo=read||BBr3 Optimisation mixed basis + pseudo||0,1|B,0.,0.,0.|B r,-0.0000000027,1.9339616524,0.|Br,1.6748599223,-0.9669808239,0.|Br,-1 .6748599196,-0.9669808286,0.||Version=EM64W-G09RevD.01|HF=-64.4364495| RMSD=3.364e-009|RMSF=3.844e-006|Dipole=0.,0.,0.|Quadrupole=-0.306428,- 0.306428,0.6128561,0.,0.,0.|PG=D03H [O(B1),3C2(Br1)]||@ THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 15:09:38 2018.