Entering Link 1 = C:\G03W\l1.exe PID= 4764. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 01-Feb-2011 ****************************************** %chk=tlbr3_opt2.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------- # opt b3lyp/lanl2dz geom=connectivity ------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=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=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- tlbr3 opt3 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Tl Br 1 B1 Br 1 B2 2 A1 Br 1 B3 3 A2 2 D1 0 Variables: B1 2.66199 B2 2.66199 B3 2.66199 A1 120.00001 A2 119.99999 D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.662 estimate D2E/DX2 ! ! R2 R(1,3) 2.662 estimate D2E/DX2 ! ! R3 R(1,4) 2.662 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 ! ! A4 L(2,1,3,4,-2) 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 81 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 2.661986 3 35 0 2.305347 0.000000 -1.330993 4 35 0 -2.305347 0.000000 -1.330993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.661986 0.000000 3 Br 2.661986 4.610695 0.000000 4 Br 2.661986 4.610695 4.610694 0.000000 Stoichiometry Br3Tl Framework group D3H[O(Tl),3C2(Br)] Deg. of freedom 1 Full point group D3H 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 81 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.661986 0.000000 3 35 0 -2.305348 -1.330993 0.000000 4 35 0 2.305348 -1.330993 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6024715 0.6024715 0.3012357 Standard basis: LANL2DZ (5D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 66 primitive gaussians, 44 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 71.1412105696 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 375. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 42 RedAO= T NBF= 18 4 12 8 NBsUse= 42 1.00D-06 NBFU= 18 4 12 8 Defaulting to unpruned grid for atomic number 81. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.44D-02 ExpMax= 8.65D+00 ExpMxC= 8.65D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 81. Initial guess orbital symmetries: Occupied (E') (E') (A1') (E") (E") (E') (E') (A1') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (E') (E') (A2") (A1') (E") (E") (E') (E') (A2') (E') (E') (A1') (A2") (A1') (E") (E") (E') (E') (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 integrals in memory in canonical form, NReq= 2246874. Defaulting to unpruned grid for atomic number 81. SCF Done: E(RB+HF-LYP) = -91.2180763193 A.U. after 11 cycles Convg = 0.5442D-09 -V/T = 2.9659 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A2") (E') (E') (E") (E") (A2') (E') (E') (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -0.86443 -0.86443 -0.86050 -0.85371 -0.85371 Alpha occ. eigenvalues -- -0.76843 -0.75832 -0.75832 -0.46841 -0.35539 Alpha occ. eigenvalues -- -0.35539 -0.32721 -0.31463 -0.31463 -0.31463 Alpha occ. eigenvalues -- -0.31463 -0.31077 Alpha virt. eigenvalues -- -0.18999 -0.08929 -0.00261 -0.00261 0.13216 Alpha virt. eigenvalues -- 0.14273 0.14273 0.48259 0.48259 0.51836 Alpha virt. eigenvalues -- 0.51843 0.51843 0.53362 0.54007 0.54007 Alpha virt. eigenvalues -- 0.56325 1.27949 1.27949 1.28933 1.31928 Alpha virt. eigenvalues -- 1.31928 8.41055 17.73382 18.27821 18.27821 Condensed to atoms (all electrons): 1 2 3 4 1 Tl 11.526302 0.232940 0.232940 0.232940 2 Br 0.232940 7.040091 -0.007369 -0.007369 3 Br 0.232940 -0.007369 7.040091 -0.007369 4 Br 0.232940 -0.007369 -0.007369 7.040091 Mulliken atomic charges: 1 1 Tl 0.774879 2 Br -0.258293 3 Br -0.258293 4 Br -0.258293 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Tl 0.774879 2 Br -0.258293 3 Br -0.258293 4 Br -0.258293 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 696.4486 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= -77.8295 YY= -77.8295 ZZ= -66.3254 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8347 YY= -3.8347 ZZ= 7.6694 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -5.8485 ZZZ= 0.0000 XYY= 0.0000 XXY= 5.8485 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1105.7241 YYYY= -1105.7241 ZZZZ= -95.3638 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -368.5747 XXZZ= -203.6657 YYZZ= -203.6657 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.114121056961D+01 E-N=-3.434488878318D+02 KE= 4.639996032276D+01 Symmetry A1 KE= 1.814740657276D+01 Symmetry A2 KE= 7.878627478081D+00 Symmetry B1 KE= 1.133358225274D+01 Symmetry B2 KE= 9.040344019177D+00 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 375. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 81. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 81 0.000000000 0.000000000 0.000000000 2 35 0.000000000 0.000000000 -0.001656290 3 35 -0.001434389 0.000000000 0.000828145 4 35 0.001434389 0.000000000 0.000828145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656290 RMS 0.000828145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001656290 RMS 0.001084296 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.10968 R2 0.00000 0.10968 R3 0.00000 0.00000 0.10968 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 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.25000 A4 0.00000 0.25000 Eigenvalues --- 0.10968 0.10968 0.10968 0.25000 0.25000 Eigenvalues --- 0.250001000.00000 RFO step: Lambda=-7.49856132D-05. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00987944 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 5.03042 -0.00166 0.00000 -0.01509 -0.01509 5.01533 R2 5.03042 -0.00166 0.00000 -0.01509 -0.01509 5.01533 R3 5.03042 -0.00166 0.00000 -0.01509 -0.01509 5.01533 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 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001656 0.000450 NO RMS Force 0.001084 0.000300 NO Maximum Displacement 0.015091 0.001800 NO RMS Displacement 0.009879 0.001200 NO Predicted change in Energy=-3.751844D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 81 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 2.654000 3 35 0 2.298432 0.000000 -1.327000 4 35 0 -2.298431 0.000000 -1.327000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.654000 0.000000 3 Br 2.654000 4.596863 0.000000 4 Br 2.654000 4.596863 4.596863 0.000000 Stoichiometry Br3Tl Framework group D3H[O(Tl),3C2(Br)] Deg. of freedom 1 Full point group D3H 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 81 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.654000 0.000000 3 35 0 2.298432 -1.327000 0.000000 4 35 0 -2.298432 -1.327000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6061026 0.6061026 0.3030513 Standard basis: LANL2DZ (5D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 66 primitive gaussians, 44 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 71.3552737463 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 42 RedAO= T NBF= 18 4 12 8 NBsUse= 42 1.00D-06 NBFU= 18 4 12 8 Defaulting to unpruned grid for atomic number 81. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (A2") (?A) (?A) (?B) (?B) (?A) Virtual (?A) (A2") (?A) (?A) (A2") (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (A2") (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?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 integrals in memory in canonical form, NReq= 2246874. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Defaulting to unpruned grid for atomic number 81. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB+HF-LYP) = -91.2181244983 A.U. after 11 cycles Convg = 0.8989D-09 -V/T = 2.9657 S**2 = 0.0000 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 81. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 81 0.000000000 0.000000000 0.000000000 2 35 0.000000000 0.000000000 -0.000464701 3 35 -0.000402442 0.000000000 0.000232350 4 35 0.000402442 0.000000000 0.000232350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464701 RMS 0.000232350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000464701 RMS 0.000304218 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.28D+00 RLast= 2.61D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09944 R2 -0.01024 0.09944 R3 -0.01024 -0.01024 0.09944 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 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.25000 A4 0.00000 0.25000 Eigenvalues --- 0.07896 0.10968 0.10968 0.25000 0.25000 Eigenvalues --- 0.250001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.38019. Iteration 1 RMS(Cart)= 0.00375607 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 5.01533 -0.00046 -0.00574 0.00000 -0.00574 5.00960 R2 5.01533 -0.00046 -0.00574 0.00000 -0.00574 5.00960 R3 5.01533 -0.00046 -0.00574 0.00000 -0.00574 5.00960 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 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.005737 0.001800 NO RMS Displacement 0.003756 0.001200 NO Predicted change in Energy=-4.099751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 81 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 2.650964 3 35 0 2.295802 0.000000 -1.325482 4 35 0 -2.295802 0.000000 -1.325482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.650964 0.000000 3 Br 2.650964 4.591604 0.000000 4 Br 2.650964 4.591604 4.591604 0.000000 Stoichiometry Br3Tl Framework group D3H[O(Tl),3C2(Br)] Deg. of freedom 1 Full point group D3H 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 81 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.650964 0.000000 3 35 0 2.295802 -1.325482 0.000000 4 35 0 -2.295802 -1.325482 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6074917 0.6074917 0.3037459 Standard basis: LANL2DZ (5D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 66 primitive gaussians, 44 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 71.4369970467 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 42 RedAO= T NBF= 18 4 12 8 NBsUse= 42 1.00D-06 NBFU= 18 4 12 8 Defaulting to unpruned grid for atomic number 81. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (E') (E') (A1') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') Virtual (A1') (A2") (E') (E') (A2") (E') (E') (E") (E") (E') (E') (A2') (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A1') (A1') (E') (E') 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 integrals in memory in canonical form, NReq= 2246874. Defaulting to unpruned grid for atomic number 81. SCF Done: E(RB+HF-LYP) = -91.2181285074 A.U. after 6 cycles Convg = 0.3381D-08 -V/T = 2.9656 S**2 = 0.0000 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 81. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 81 0.000000000 0.000000000 0.000000000 2 35 0.000000000 0.000000000 0.000000032 3 35 0.000000028 0.000000000 -0.000000016 4 35 -0.000000028 0.000000000 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000032 RMS 0.000000016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000032 RMS 0.000000021 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.78D-01 RLast= 9.94D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.10012 R2 -0.00956 0.10012 R3 -0.00956 -0.00956 0.10012 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 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.25000 A4 0.00000 0.25000 Eigenvalues --- 0.08100 0.10968 0.10968 0.25000 0.25000 Eigenvalues --- 0.250001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.00007. Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.00960 0.00000 0.00000 0.00000 0.00000 5.00960 R2 5.00960 0.00000 0.00000 0.00000 0.00000 5.00960 R3 5.00960 0.00000 0.00000 0.00000 0.00000 5.00960 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 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.875506D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.651 -DE/DX = 0.0 ! ! R2 R(1,3) 2.651 -DE/DX = 0.0 ! ! R3 R(1,4) 2.651 -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 ! ! A4 L(2,1,3,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 81 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 2.650964 3 35 0 2.295802 0.000000 -1.325482 4 35 0 -2.295802 0.000000 -1.325482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.650964 0.000000 3 Br 2.650964 4.591604 0.000000 4 Br 2.650964 4.591604 4.591604 0.000000 Stoichiometry Br3Tl Framework group D3H[O(Tl),3C2(Br)] Deg. of freedom 1 Full point group D3H 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 81 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.650964 0.000000 3 35 0 2.295802 -1.325482 0.000000 4 35 0 -2.295802 -1.325482 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6074917 0.6074917 0.3037459 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') Virtual (A1') (A2") (E') (E') (A2") (E') (E') (E") (E") (E') (E') (A2') (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -0.86511 -0.86511 -0.86089 -0.85379 -0.85379 Alpha occ. eigenvalues -- -0.76896 -0.75847 -0.75847 -0.46888 -0.35597 Alpha occ. eigenvalues -- -0.35597 -0.32778 -0.31487 -0.31487 -0.31482 Alpha occ. eigenvalues -- -0.31482 -0.31093 Alpha virt. eigenvalues -- -0.18786 -0.08859 -0.00120 -0.00120 0.13191 Alpha virt. eigenvalues -- 0.14340 0.14340 0.48263 0.48263 0.51710 Alpha virt. eigenvalues -- 0.51710 0.51920 0.53229 0.54091 0.54091 Alpha virt. eigenvalues -- 0.56384 1.27974 1.27974 1.28964 1.31982 Alpha virt. eigenvalues -- 1.31982 8.40911 17.75946 18.29788 18.29788 Condensed to atoms (all electrons): 1 2 3 4 1 Tl 11.521259 0.235051 0.235051 0.235051 2 Br 0.235051 7.038083 -0.007636 -0.007636 3 Br 0.235051 -0.007636 7.038083 -0.007636 4 Br 0.235051 -0.007636 -0.007636 7.038083 Mulliken atomic charges: 1 1 Tl 0.773587 2 Br -0.257862 3 Br -0.257862 4 Br -0.257862 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Tl 0.773587 2 Br -0.257862 3 Br -0.257862 4 Br -0.257862 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 691.9243 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= -77.7499 YY= -77.7499 ZZ= -66.3060 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8146 YY= -3.8146 ZZ= 7.6292 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -5.7926 ZZZ= 0.0000 XYY= 0.0000 XXY= 5.7926 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1097.1067 YYYY= -1097.1067 ZZZZ= -95.3067 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -365.7022 XXZZ= -202.1691 YYZZ= -202.1691 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.143699704675D+01 E-N=-3.440345860322D+02 KE= 4.640811566045D+01 Symmetry A1 KE= 1.815312064340D+01 Symmetry A2 KE= 7.879034538585D+00 Symmetry B1 KE= 1.133703249403D+01 Symmetry B2 KE= 9.038927984434D+00 Final structure in terms of initial Z-matrix: Tl Br,1,B1 Br,1,B2,2,A1 Br,1,B3,3,A2,2,D1,0 Variables: B1=2.65096399 B2=2.65096399 B3=2.65096399 A1=120. A2=120. D1=180. 1|1|UNPC-UNK|FOpt|RB3LYP|LANL2DZ|Br3Tl1|PCUSER|01-Feb-2011|0||# opt b3 lyp/lanl2dz geom=connectivity||tlbr3 opt3||0,1|Tl,0.,0.,-0.0000000006| Br,-0.0000002472,0.,2.6509639877|Br,2.295802282,0.,-1.3254817807|Br,-2 .2958020348,0.,-1.3254822089||Version=IA32W-G03RevE.01|State=1-A1'|HF= -91.2181285|RMSD=3.381e-009|RMSF=1.591e-008|Thermal=0.|Dipole=0.,0.,0. |PG=D03H [O(Tl1),3C2(Br1)]||@ NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 01 11:57:22 2011.