Entering Link 1 = C:\G09W\l1.exe PID= 3712. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 16-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\jt2010\Desktop\3rdyearlab\BBR3_opt.chk ------------------------------------------------------------- # opt b3lyp/gen nosymm geom=connectivity pseudo=cards gfinput ------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- BH3_opt_3 --------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0.00002 0. -0.09151 Br -0.00003 0. -2.11151 Br -0.00003 -1.74974 0.91786 Br -0.00003 1.74974 0.91786 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) 119.9792 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.9792 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0417 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 179.9953 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 0.000021 0.000000 -0.091507 2 35 0 -0.000026 0.000000 -2.111507 3 35 0 -0.000026 -1.749738 0.917857 4 35 0 -0.000026 1.749738 0.917857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 2.020000 0.000000 3 Br 2.020000 3.498375 0.000000 4 Br 2.020000 3.498375 3.499477 0.000000 Symmetry turned off by external request. Stoichiometry BBr3 Framework group CS[SG(BBr),X(Br2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 1.0467131 1.0458346 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 **** Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 49.7401673897 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 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 NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1229281. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -64.4290375449 A.U. after 13 cycles Convg = 0.3382D-08 -V/T = 2.7255 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -6.92145 -0.82169 -0.78562 -0.78558 -0.50766 Alpha occ. eigenvalues -- -0.41596 -0.41591 -0.36876 -0.32502 -0.32498 Alpha occ. eigenvalues -- -0.32070 -0.32067 -0.30082 Alpha virt. eigenvalues -- -0.09779 -0.05057 0.04269 0.04278 0.38893 Alpha virt. eigenvalues -- 0.40107 0.40110 0.44560 0.44562 0.44585 Alpha virt. eigenvalues -- 0.47544 0.50607 0.50613 0.52008 0.54993 Alpha virt. eigenvalues -- 0.54999 0.58129 1.17119 1.17121 1.30431 Alpha virt. eigenvalues -- 1.31862 1.31876 18.70538 18.89400 18.89458 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.935841 0.337157 0.337136 0.337136 2 Br 0.337157 6.794803 -0.057178 -0.057178 3 Br 0.337136 -0.057178 6.794636 -0.057032 4 Br 0.337136 -0.057178 -0.057032 6.794636 Mulliken atomic charges: 1 1 B 0.052730 2 Br -0.017605 3 Br -0.017562 4 Br -0.017562 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.052730 2 Br -0.017605 3 Br -0.017562 4 Br -0.017562 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 421.7892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0012 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.8886 YY= -51.8973 ZZ= -51.9025 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6742 YY= -0.3345 ZZ= -0.3397 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0032 YYY= 0.0000 ZZZ= 9.3659 XYY= 0.0007 XXY= 0.0000 XXZ= 4.6764 XZZ= 0.0007 YZZ= 0.0000 YYZ= 9.7113 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -70.6343 YYYY= -592.7126 ZZZZ= -593.1556 XXXY= 0.0000 XXXZ= -0.0003 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0005 ZZZY= 0.0000 XXYY= -115.6466 XXZZ= -116.0019 YYZZ= -198.8686 XXYZ= 0.0000 YYXZ= -0.0007 ZZXY= 0.0000 N-N= 4.974016738971D+01 E-N=-2.336481207777D+02 KE= 3.734014221817D+01 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000005901 0.000000000 -0.000071097 2 35 0.000001968 0.000000000 0.028341211 3 35 0.000001967 0.024600470 -0.014135057 4 35 0.000001967 -0.024600470 -0.014135057 ------------------------------------------------------------------- Cartesian Forces: Max 0.028341211 RMS 0.014180959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028372180 RMS 0.018567285 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=-1.60300586D-02 EMin= 2.30000041D-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)= 0.11338975 RMS(Int)= 0.00001017 Iteration 2 RMS(Cart)= 0.00001602 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81725 -0.02834 0.00000 -0.17308 -0.17308 3.64417 R2 3.81725 -0.02837 0.00000 -0.17327 -0.17327 3.64398 R3 3.81725 -0.02837 0.00000 -0.17327 -0.17327 3.64398 A1 2.09403 0.00006 0.00000 0.00021 0.00021 2.09425 A2 2.09403 0.00006 0.00000 0.00021 0.00021 2.09425 A3 2.09512 -0.00012 0.00000 -0.00043 -0.00043 2.09469 D1 3.14151 0.00000 0.00000 0.00022 0.00022 -3.14146 Item Value Threshold Converged? Maximum Force 0.028372 0.000450 NO RMS Force 0.018567 0.000300 NO Maximum Displacement 0.172761 0.001800 NO RMS Displacement 0.113390 0.001200 NO Predicted change in Energy=-8.684254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000071 0.000000 -0.091675 2 35 0 0.000004 0.000000 -2.020086 3 35 0 0.000004 -1.670111 0.872230 4 35 0 0.000004 1.670111 0.872230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.928411 0.000000 3 Br 1.928311 3.339874 0.000000 4 Br 1.928311 3.339874 3.340221 0.000000 Symmetry turned off by external request. Stoichiometry BBr3 Framework group C1[X(BBr3)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1482572 1.1479391 0.5740491 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 52.1043639623 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1229281. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -64.4364165181 A.U. after 12 cycles Convg = 0.3843D-08 -V/T = 2.7149 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000007898 0.000000000 -0.000055198 2 35 -0.000002636 0.000000000 -0.002286157 3 35 -0.000002631 -0.001978040 0.001170677 4 35 -0.000002631 0.001978040 0.001170677 ------------------------------------------------------------------- Cartesian Forces: Max 0.002286157 RMS 0.001147312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002298368 RMS 0.001502245 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 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 0.14863 R2 0.01415 0.14870 R3 0.01415 0.01418 0.14870 A1 0.00004 0.00004 0.00004 0.25000 A2 0.00004 0.00004 0.00004 0.00000 0.25000 A3 -0.00009 -0.00009 -0.00009 0.00000 0.00000 D1 -0.00002 -0.00002 -0.00002 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 0.17699 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-4.95804646D-08 EMin= 2.30000176D-03 Quartic linear search produced a step of -0.06126. Iteration 1 RMS(Cart)= 0.00703377 RMS(Int)= 0.00000383 Iteration 2 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64417 0.00229 0.01060 -0.00005 0.01056 3.65473 R2 3.64398 0.00230 0.01061 0.00002 0.01064 3.65462 R3 3.64398 0.00230 0.01061 0.00002 0.01064 3.65462 A1 2.09425 0.00003 -0.00001 0.00013 0.00012 2.09436 A2 2.09425 0.00003 -0.00001 0.00013 0.00012 2.09436 A3 2.09469 -0.00006 0.00003 -0.00026 -0.00024 2.09446 D1 -3.14146 -0.00001 -0.00001 -0.00317 -0.00318 3.13855 Item Value Threshold Converged? Maximum Force 0.002298 0.000450 NO RMS Force 0.001502 0.000300 NO Maximum Displacement 0.010764 0.001800 NO RMS Displacement 0.007034 0.001200 NO Predicted change in Energy=-4.316521D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.001260 0.000000 -0.091785 2 35 0 -0.000439 0.000000 -2.025781 3 35 0 -0.000440 -1.674870 0.875133 4 35 0 -0.000440 1.674870 0.875133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933998 0.000000 3 Br 1.933940 3.349700 0.000000 4 Br 1.933940 3.349700 3.349740 0.000000 Symmetry turned off by external request. Stoichiometry BBr3 Framework group C1[X(BBr3)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1414601 1.1414240 0.5707210 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.9530970371 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=1229281. SCF Done: E(RB3LYP) = -64.4364524739 A.U. after 7 cycles Convg = 0.5243D-08 -V/T = 2.7156 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000182340 0.000000000 -0.000030106 2 35 0.000060841 0.000000000 0.000017322 3 35 0.000060750 0.000006437 0.000006392 4 35 0.000060750 -0.000006437 0.000006392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182340 RMS 0.000061713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000192347 RMS 0.000073665 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= -3.60D-05 DEPred=-4.32D-05 R= 8.33D-01 SS= 1.41D+00 RLast= 1.87D-02 DXNew= 8.4853D-01 5.5960D-02 Trust test= 8.33D-01 RLast= 1.87D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16195 R2 0.02702 0.16111 R3 0.02702 0.02660 0.16111 A1 -0.00030 -0.00030 -0.00030 0.24999 A2 -0.00031 -0.00031 -0.00031 -0.00001 0.24999 A3 0.00062 0.00063 0.00063 0.00002 0.00002 D1 -0.00603 -0.00602 -0.00602 -0.00006 -0.00006 A3 D1 A3 0.24995 D1 0.00012 0.00285 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.13451 0.13451 0.21561 0.24998 Eigenvalues --- 0.25000 RFO step: Lambda=-1.55987738D-05 EMin= 2.33678989D-03 Quartic linear search produced a step of -0.01150. Iteration 1 RMS(Cart)= 0.02811969 RMS(Int)= 0.00090826 Iteration 2 RMS(Cart)= 0.00065950 RMS(Int)= 0.00062530 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00062530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65473 -0.00002 -0.00012 0.00228 0.00216 3.65688 R2 3.65462 0.00000 -0.00012 0.00241 0.00229 3.65690 R3 3.65462 0.00000 -0.00012 0.00241 0.00229 3.65690 A1 2.09436 0.00001 0.00000 0.00014 -0.00082 2.09355 A2 2.09436 0.00001 0.00000 0.00014 -0.00081 2.09355 A3 2.09446 -0.00002 0.00000 -0.00007 -0.00102 2.09343 D1 3.13855 0.00019 0.00004 0.08131 0.08128 -3.06335 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.064388 0.001800 NO RMS Displacement 0.028114 0.001200 NO Predicted change in Energy=-7.559475D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.032813 0.000001 -0.091859 2 35 0 0.010918 -0.000002 -2.026505 3 35 0 0.010918 -1.675423 0.875531 4 35 0 0.010918 1.675424 0.875533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.935140 0.000000 3 Br 1.935149 3.350947 0.000000 4 Br 1.935149 3.350951 3.350847 0.000000 Symmetry turned off by external request. Stoichiometry BBr3 Framework group C1[X(BBr3)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1406182 1.1405256 0.5703118 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.9271453916 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1229281. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -64.4362578709 A.U. after 11 cycles Convg = 0.3813D-08 -V/T = 2.7157 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.004705291 -0.000000152 -0.000004467 2 35 -0.001569708 0.000000207 0.000380928 3 35 -0.001567791 0.000326006 -0.000188096 4 35 -0.001567791 -0.000326061 -0.000188366 ------------------------------------------------------------------- Cartesian Forces: Max 0.004705291 RMS 0.001579775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004940184 RMS 0.001889387 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 1 2 4 3 DE= 1.95D-04 DEPred=-7.56D-06 R=-2.57D+01 Trust test=-2.57D+01 RLast= 8.14D-02 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16231 R2 0.02741 0.16151 R3 0.02741 0.02699 0.16151 A1 -0.00046 -0.00031 -0.00031 0.24706 A2 -0.00068 -0.00053 -0.00053 -0.00296 0.24715 A3 0.00021 0.00042 0.00042 -0.00298 -0.00286 D1 -0.00095 -0.00100 -0.00099 0.00302 0.00030 A3 D1 A3 0.24688 D1 0.00046 0.06326 ITU= -1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.96294. Iteration 1 RMS(Cart)= 0.02706565 RMS(Int)= 0.00061324 Iteration 2 RMS(Cart)= 0.00061284 RMS(Int)= 0.00002230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65688 -0.00042 -0.00208 0.00000 -0.00208 3.65481 R2 3.65690 -0.00041 -0.00220 0.00000 -0.00220 3.65470 R3 3.65690 -0.00041 -0.00220 0.00000 -0.00220 3.65470 A1 2.09355 -0.00004 0.00079 0.00000 0.00082 2.09437 A2 2.09355 0.00019 0.00078 0.00000 0.00082 2.09437 A3 2.09343 0.00019 0.00098 0.00000 0.00102 2.09445 D1 -3.06335 -0.00494 -0.07827 0.00000 -0.07827 3.14156 Item Value Threshold Converged? Maximum Force 0.004940 0.000450 NO RMS Force 0.001889 0.000300 NO Maximum Displacement 0.062004 0.001800 NO RMS Displacement 0.027073 0.001200 NO Predicted change in Energy=-2.183393D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000001 0.000000 -0.091787 2 35 0 -0.000019 0.000000 -2.025827 3 35 0 -0.000019 -1.674907 0.875157 4 35 0 -0.000019 1.674907 0.875157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.934040 0.000000 3 Br 1.933984 3.349780 0.000000 4 Br 1.933984 3.349780 3.349814 0.000000 Symmetry turned off by external request. Stoichiometry BBr3 Framework group C1[X(BBr3)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1414049 1.1413736 0.5706946 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.9519061793 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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 NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1229281. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -64.4364527627 A.U. after 11 cycles Convg = 0.3638D-08 -V/T = 2.7156 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000001903 -0.000000006 -0.000029187 2 35 0.000000635 0.000000008 0.000035026 3 35 0.000000634 0.000021941 -0.000002915 4 35 0.000000634 -0.000021943 -0.000002925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035026 RMS 0.000015978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000035026 RMS 0.000019650 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 1 2 4 3 5 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16254 R2 0.02762 0.16170 R3 0.02762 0.02718 0.16170 A1 -0.00065 -0.00051 -0.00051 0.24686 A2 -0.00039 -0.00026 -0.00026 -0.00301 0.24713 A3 0.00049 0.00071 0.00071 -0.00297 -0.00283 D1 -0.00001 -0.00006 -0.00006 -0.00016 -0.00008 A3 D1 A3 0.24683 D1 0.00011 0.06319 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06319 0.13449 0.13451 0.21685 0.24982 Eigenvalues --- 0.25001 RFO step: Lambda=-1.24391690D-08 EMin= 6.31858118D-02 Quartic linear search produced a step of -0.00011. Iteration 1 RMS(Cart)= 0.00009255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65481 -0.00004 0.00000 -0.00019 -0.00019 3.65462 R2 3.65470 -0.00002 0.00000 -0.00008 -0.00008 3.65462 R3 3.65470 -0.00002 0.00000 -0.00008 -0.00008 3.65462 A1 2.09437 0.00001 0.00000 0.00004 0.00004 2.09441 A2 2.09437 0.00001 0.00000 0.00004 0.00004 2.09441 A3 2.09445 -0.00002 0.00000 -0.00008 -0.00008 2.09437 D1 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000144 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-6.219588D-09 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) 119.9984 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9984 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0033 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -180.0018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000001 0.000000 -0.091787 2 35 0 -0.000019 0.000000 -2.025827 3 35 0 -0.000019 -1.674907 0.875157 4 35 0 -0.000019 1.674907 0.875157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.934040 0.000000 3 Br 1.933984 3.349780 0.000000 4 Br 1.933984 3.349780 3.349814 0.000000 Symmetry turned off by external request. Stoichiometry BBr3 Framework group C1[X(BBr3)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1414049 1.1413736 0.5706946 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -6.89865 -0.83671 -0.79055 -0.79054 -0.50782 Alpha occ. eigenvalues -- -0.42370 -0.42370 -0.37926 -0.32546 -0.32546 Alpha occ. eigenvalues -- -0.32051 -0.32051 -0.29605 Alpha virt. eigenvalues -- -0.08465 -0.00986 0.07167 0.07169 0.39368 Alpha virt. eigenvalues -- 0.40501 0.40501 0.44411 0.45355 0.45356 Alpha virt. eigenvalues -- 0.46290 0.50985 0.50985 0.51791 0.52342 Alpha virt. eigenvalues -- 0.52343 0.58323 1.16386 1.16387 1.33978 Alpha virt. eigenvalues -- 1.35893 1.35894 18.82979 19.13236 19.13246 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922195 0.360635 0.360640 0.360640 2 Br 0.360635 6.790215 -0.076097 -0.076097 3 Br 0.360640 -0.076097 6.790165 -0.076090 4 Br 0.360640 -0.076097 -0.076090 6.790165 Mulliken atomic charges: 1 1 B -0.004110 2 Br 0.001344 3 Br 0.001383 4 Br 0.001383 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004110 2 Br 0.001344 3 Br 0.001383 4 Br 0.001383 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 395.5511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0004 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4076 YY= -51.6437 ZZ= -51.6446 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8243 YY= -0.4117 ZZ= -0.4126 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0026 YYY= 0.0000 ZZZ= 10.1420 XYY= 0.0008 XXY= 0.0000 XXZ= 4.6296 XZZ= 0.0008 YZZ= 0.0000 YYZ= 8.8312 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.5399 YYYY= -549.2656 ZZZZ= -550.3724 XXXY= 0.0000 XXXZ= -0.0002 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -107.0295 XXZZ= -107.4534 YYZZ= -184.2748 XXYZ= 0.0000 YYXZ= -0.0003 ZZXY= 0.0000 N-N= 5.195190617927D+01 E-N=-2.382170010142D+02 KE= 3.755890617748D+01 1|1|UNPC-CHWS-LAP60|FOpt|RB3LYP|Gen|B1Br3|JT2010|16-Oct-2012|0||# opt b3lyp/gen nosymm geom=connectivity pseudo=cards gfinput||BH3_opt_3||0, 1|B,-0.0000012779,0.0000000389,-0.091787333|Br,-0.0000189463,-0.000000 0647,-2.0258272692|Br,-0.0000190424,-1.6749071014,0.8751570763|Br,-0.0 000190435,1.6749071272,0.8751571659||Version=EM64W-G09RevC.01|HF=-64.4 364528|RMSD=3.638e-009|RMSF=1.598e-005|Dipole=0.0000067,0.,0.0001606|Q uadrupole=0.6128821,-0.3061232,-0.3067589,0.,-0.0000011,0.0000002|PG=C 01 [X(B1Br3)]||@ WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 16 15:15:03 2012.