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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 11-Oct-2012 ****************************************** %chk=H:\3rdyearlab - Module2\BBr3\Optimising BBr3 molecule.chk ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-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 ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B -0.81818 0.9697 0. Br 1.20182 0.9697 0. Br -1.82818 2.71907 0. Br -1.82818 -0.77967 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 -0.818182 0.969697 0.000000 2 35 0 1.201818 0.969697 0.000000 3 35 0 -1.828182 2.719068 0.000000 4 35 0 -1.828182 -0.779674 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 Standard basis: 3-21G (6D, 7F) There are 34 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 186 primitive gaussians, 78 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 693.3694324650 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 34 7 24 13 NBsUse= 78 1.00D-06 NBFU= 34 7 24 13 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (E') (E') (A1') (A2") (E') (E') (E") (E") (A2') (A1') (E') (E') (E") (E") (A1") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (A2') (E') (E') (A1') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. 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=5723925. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7710.18959720 A.U. after 11 cycles Convg = 0.6537D-08 -V/T = 1.9975 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2") (E") (E") (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A1") (E") (E") (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (A2') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -479.56548-479.56548-479.56542 -62.11972 -62.11972 Alpha occ. eigenvalues -- -62.11969 -55.72328 -55.72328 -55.72300 -55.72021 Alpha occ. eigenvalues -- -55.72016 -55.72016 -55.71970 -55.71952 -55.71952 Alpha occ. eigenvalues -- -8.63629 -8.63629 -8.63626 -6.87560 -6.42836 Alpha occ. eigenvalues -- -6.42836 -6.42836 -6.41774 -6.41774 -6.41774 Alpha occ. eigenvalues -- -6.41528 -6.41528 -6.41528 -2.52158 -2.52135 Alpha occ. eigenvalues -- -2.52135 -2.51848 -2.51770 -2.51770 -2.51684 Alpha occ. eigenvalues -- -2.51684 -2.51571 -2.50768 -2.50768 -2.50768 Alpha occ. eigenvalues -- -2.50761 -2.50759 -2.50759 -0.81901 -0.78497 Alpha occ. eigenvalues -- -0.78497 -0.50014 -0.40748 -0.40748 -0.35863 Alpha occ. eigenvalues -- -0.31067 -0.31067 -0.30661 -0.30661 -0.28804 Alpha virt. eigenvalues -- -0.08895 -0.03801 0.05754 0.05754 0.41770 Alpha virt. eigenvalues -- 0.43132 0.43132 0.55095 0.58086 0.58086 Alpha virt. eigenvalues -- 0.61841 0.62745 0.62745 0.65749 0.66372 Alpha virt. eigenvalues -- 0.66372 0.70486 0.84959 0.84959 0.87354 Alpha virt. eigenvalues -- 23.56435 24.12145 24.12145 Condensed to atoms (all electrons): 1 2 3 4 1 B 4.384132 0.251001 0.251001 0.251001 2 Br 0.251001 34.811672 -0.054192 -0.054192 3 Br 0.251001 -0.054192 34.811672 -0.054192 4 Br 0.251001 -0.054192 -0.054192 34.811672 Mulliken atomic charges: 1 1 B -0.137134 2 Br 0.045711 3 Br 0.045711 4 Br 0.045711 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.137134 2 Br 0.045711 3 Br 0.045711 4 Br 0.045711 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1663.8011 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= -59.9084 YY= -59.9084 ZZ= -60.1580 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0832 YY= 0.0832 ZZ= -0.1664 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 5.7323 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.7323 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -689.6047 YYYY= -689.6047 ZZZZ= -68.0027 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -229.8682 XXZZ= -131.6727 YYZZ= -131.6727 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.933694324650D+02 E-N=-1.985892335065D+04 KE= 7.729585115261D+03 Symmetry A1 KE= 4.065068360223D+03 Symmetry A2 KE= 4.224327177700D+02 Symmetry B1 KE= 2.527337091222D+03 Symmetry B2 KE= 7.147469460462D+02 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 -0.027447244 0.000000000 0.000000000 3 35 0.013723622 -0.023770011 0.000000000 4 35 0.013723622 0.023770011 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.027447244 RMS 0.013723622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027447244 RMS 0.017968439 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=-1.51055350D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.944 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 4.74D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81725 -0.02745 0.00000 -0.17321 -0.17321 3.64404 R2 3.81725 -0.02745 0.00000 -0.17321 -0.17321 3.64404 R3 3.81725 -0.02745 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 0.027447 0.000450 NO RMS Force 0.017968 0.000300 NO Maximum Displacement 0.173205 0.001800 NO RMS Displacement 0.113389 0.001200 NO Predicted change in Energy=-8.208963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.818182 0.969697 0.000000 2 35 0 1.110162 0.969697 0.000000 3 35 0 -1.782354 2.639692 0.000000 4 35 0 -1.782354 -0.700298 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 Standard basis: 3-21G (6D, 7F) There are 34 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 186 primitive gaussians, 78 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 726.3260005229 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 34 7 24 13 NBsUse= 78 1.00D-06 NBFU= 34 7 24 13 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. Initial guess orbital symmetries: Occupied (?A) (?A) (A1') (?A) (?A) (A1') (?B) (?B) (?C) (A2") (E") (E") (?C) (?B) (?B) (?A) (?A) (?C) (?C) (?A) (?A) (?C) (E") (E") (A2") (?C) (?A) (?A) (?C) (?A) (?A) (?D) (?E) (?E) (?A) (?A) (?C) (?D) (?E) (?E) (?C) (?A) (?A) (?C) (?A) (?A) (?C) (?A) (?A) (?D) (?A) (?A) (E") (E") (?C) Virtual (?D) (?C) (?A) (?A) (?D) (?A) (?A) (?C) (?A) (?A) (?C) (E") (E") (?D) (?A) (?A) (?C) (?A) (?A) (?C) (?C) (?A) (?A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 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. Petite list 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=5723925. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7710.19712410 A.U. after 10 cycles Convg = 0.6983D-08 -V/T = 1.9974 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 0.000492477 0.000000000 0.000000000 3 35 -0.000246238 0.000426497 0.000000000 4 35 -0.000246238 -0.000426497 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492477 RMS 0.000246238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000492477 RMS 0.000322402 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.53D-03 DEPred=-8.21D-03 R= 9.17D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.17D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14344 R2 0.00893 0.14344 R3 0.00893 0.00893 0.14344 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 0.16131 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01444. Iteration 1 RMS(Cart)= 0.00163706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.79D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64404 0.00049 0.00250 0.00000 0.00250 3.64654 R2 3.64404 0.00049 0.00250 0.00000 0.00250 3.64654 R3 3.64404 0.00049 0.00250 0.00000 0.00250 3.64654 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 0.000492 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.002501 0.001800 NO RMS Displacement 0.001637 0.001200 NO Predicted change in Energy=-2.181467D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.818182 0.969697 0.000000 2 35 0 1.111485 0.969697 0.000000 3 35 0 -1.783015 2.640838 0.000000 4 35 0 -1.783015 -0.701444 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.929667 0.000000 3 Br 1.929667 3.342281 0.000000 4 Br 1.929667 3.342281 3.342281 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 1.929667 0.000000 3 35 0 -1.671141 -0.964834 0.000000 4 35 0 1.671141 -0.964834 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1465242 1.1465242 0.5732621 Standard basis: 3-21G (6D, 7F) There are 34 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 186 primitive gaussians, 78 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 725.8279164882 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 34 7 24 13 NBsUse= 78 1.00D-06 NBFU= 34 7 24 13 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. Initial guess orbital symmetries: Occupied (?A) (?A) (A1') (?A) (?A) (A1') (?B) (?B) (?C) (A2") (E") (E") (?C) (?B) (?B) (?A) (?A) (?C) (?C) (?C) (?A) (?A) (E") (E") (A2") (?C) (?A) (?A) (?C) (?A) (?A) (?D) (?E) (?E) (?A) (?A) (?C) (?D) (?E) (?E) (?C) (?A) (?A) (?C) (?A) (?A) (?C) (?A) (?A) (?D) (?A) (?A) (E") (E") (?C) Virtual (?D) (?C) (?A) (?A) (?D) (?A) (?A) (?C) (?A) (?A) (?C) (E") (E") (?A) (?A) (?D) (?C) (?C) (?A) (?A) (?C) (?A) (?A) 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=5723925. SCF Done: E(RB3LYP) = -7710.19712593 A.U. after 6 cycles Convg = 0.4109D-08 -V/T = 1.9974 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 -0.000005325 0.000000000 0.000000000 3 35 0.000002663 -0.000004612 0.000000000 4 35 0.000002663 0.000004612 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005325 RMS 0.000002663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005325 RMS 0.000003486 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.83D-06 DEPred=-2.18D-06 R= 8.37D-01 SS= 1.41D+00 RLast= 4.33D-03 DXNew= 8.4853D-01 1.2994D-02 Trust test= 8.37D-01 RLast= 4.33D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15603 R2 0.02152 0.15603 R3 0.02152 0.02152 0.15603 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 Eigenvalues --- 0.00230 0.13451 0.13451 0.19907 0.25000 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.89813159D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.98930 0.01070 Iteration 1 RMS(Cart)= 0.00001751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.37D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.64654 -0.00001 -0.00003 0.00000 -0.00003 3.64652 R2 3.64654 -0.00001 -0.00003 0.00000 -0.00003 3.64652 R3 3.64654 -0.00001 -0.00003 0.00000 -0.00003 3.64652 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 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-2.136864D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9297 -DE/DX = 0.0 ! ! R2 R(1,3) 1.9297 -DE/DX = 0.0 ! ! R3 R(1,4) 1.9297 -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 -0.818182 0.969697 0.000000 2 35 0 1.111485 0.969697 0.000000 3 35 0 -1.783015 2.640838 0.000000 4 35 0 -1.783015 -0.701444 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.929667 0.000000 3 Br 1.929667 3.342281 0.000000 4 Br 1.929667 3.342281 3.342281 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 1.929667 0.000000 3 35 0 -1.671141 -0.964834 0.000000 4 35 0 1.671141 -0.964834 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1465242 1.1465242 0.5732621 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (A1') (?A) (?A) (A1') (?B) (?B) (?C) (A2") (E") (E") (?C) (?B) (?B) (?A) (?A) (?C) (?C) (?C) (?A) (?A) (E") (E") (A2") (?C) (?A) (?A) (?C) (?A) (?A) (?D) (?E) (?E) (?A) (?A) (?C) (?D) (?E) (?E) (?C) (?A) (?A) (?C) (?A) (?A) (?C) (?A) (?A) (?D) (?A) (?A) (E") (E") (?C) Virtual (?D) (?C) (?A) (?A) (?D) (?A) (?A) (?C) (?A) (?A) (?C) (E") (E") (?A) (?A) (?D) (?C) (?C) (?A) (?A) (?C) (?A) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -479.56223-479.56223-479.56216 -62.11726 -62.11726 Alpha occ. eigenvalues -- -62.11722 -55.72056 -55.72056 -55.72027 -55.71773 Alpha occ. eigenvalues -- -55.71770 -55.71770 -55.71720 -55.71699 -55.71699 Alpha occ. eigenvalues -- -8.63462 -8.63462 -8.63459 -6.85410 -6.42628 Alpha occ. eigenvalues -- -6.42628 -6.42628 -6.41642 -6.41642 -6.41642 Alpha occ. eigenvalues -- -6.41373 -6.41372 -6.41372 -2.51990 -2.51982 Alpha occ. eigenvalues -- -2.51982 -2.51691 -2.51592 -2.51592 -2.51523 Alpha occ. eigenvalues -- -2.51523 -2.51372 -2.50636 -2.50636 -2.50636 Alpha occ. eigenvalues -- -2.50628 -2.50625 -2.50625 -0.83515 -0.79075 Alpha occ. eigenvalues -- -0.79075 -0.50113 -0.41680 -0.41680 -0.37055 Alpha occ. eigenvalues -- -0.31123 -0.31123 -0.30659 -0.30659 -0.28335 Alpha virt. eigenvalues -- -0.07486 0.00461 0.08833 0.08833 0.42200 Alpha virt. eigenvalues -- 0.42906 0.42906 0.55187 0.58539 0.58539 Alpha virt. eigenvalues -- 0.59823 0.63188 0.63188 0.64933 0.64933 Alpha virt. eigenvalues -- 0.65500 0.71154 0.86711 0.88194 0.88194 Alpha virt. eigenvalues -- 23.56550 24.32275 24.32275 Condensed to atoms (all electrons): 1 2 3 4 1 B 4.502512 0.241258 0.241258 0.241258 2 Br 0.241258 34.837990 -0.077339 -0.077339 3 Br 0.241258 -0.077339 34.837990 -0.077339 4 Br 0.241258 -0.077339 -0.077339 34.837990 Mulliken atomic charges: 1 1 B -0.226286 2 Br 0.075429 3 Br 0.075429 4 Br 0.075429 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.226286 2 Br 0.075429 3 Br 0.075429 4 Br 0.075429 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1529.4710 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= -59.7412 YY= -59.7412 ZZ= -59.7535 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0041 YY= 0.0041 ZZ= -0.0082 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.8410 ZZZ= 0.0000 XYY= 0.0000 XXY= -4.8410 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -635.4897 YYYY= -635.4897 ZZZZ= -67.2298 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -211.8299 XXZZ= -121.4171 YYZZ= -121.4171 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.258279164882D+02 E-N=-1.992429896656D+04 KE= 7.729974544875D+03 Symmetry A1 KE= 4.065329445838D+03 Symmetry A2 KE= 4.224564952514D+02 Symmetry B1 KE= 2.527519070140D+03 Symmetry B2 KE= 7.146695336452D+02 1|1|UNPC-CHWS-LAP61|FOpt|RB3LYP|3-21G|B1Br3|SS2310|11-Oct-2012|0||# op t b3lyp/3-21g geom=connectivity||BBr3 optimisation||0,1|B,-0.81818183, 0.9696969568,0.|Br,1.111485274,0.9696969572,0.|Br,-1.7830153823,2.6408 376895,0.|Br,-1.7830153817,-0.7014437762,0.||Version=EM64W-G09RevC.01| HF=-7710.1971259|RMSD=4.109e-009|RMSF=2.663e-006|Dipole=0.,0.,0.|Quadr upole=0.0030474,0.0030474,-0.0060949,0.,0.,0.|PG=D03H [O(B1),3C2(Br1)] ||@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 11 13:39:38 2012.