Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65717/Gau-30936.inp -scrdir=/home/scan-user-1/run/65717/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 30937. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64L-G09RevC.01 23-Sep-2011 15-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2938818.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/lanl2dz geom=connectivity integral=grid=ultrafi ne ---------------------------------------------------------------------- 1/7=10,14=-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=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-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; --------------- TlBr3 frequency --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Tl 0. 0. 0. Br 0. 2.65095 0. Br 2.29579 -1.32548 0. Br -2.29579 -1.32548 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.651 estimate D2E/DX2 ! ! R2 R(1,3) 2.651 estimate D2E/DX2 ! ! R3 R(1,4) 2.651 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 81 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.650953 0.000000 3 35 0 2.295792 -1.325476 0.000000 4 35 0 -2.295792 -1.325476 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.650953 0.000000 3 Br 2.650952 4.591585 0.000000 4 Br 2.650952 4.591585 4.591584 0.000000 Stoichiometry Br3Tl Framework group D3H[O(Tl),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 81 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.650953 0.000000 3 35 0 -2.295792 -1.325476 0.000000 4 35 0 2.295792 -1.325476 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6074968 0.6074968 0.3037484 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 131072 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 71.4372982661 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 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=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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. 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') (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 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=1518209. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. SCF Done: E(RB3LYP) = -91.2181302244 A.U. after 9 cycles Convg = 0.4463D-09 -V/T = 2.9656 ********************************************************************** 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 0.51711 Alpha virt. eigenvalues -- 0.51711 0.51921 0.53229 0.54092 0.54092 Alpha virt. eigenvalues -- 0.56384 1.27974 1.27974 1.28966 1.31982 Alpha virt. eigenvalues -- 1.31982 8.40911 17.75949 18.29790 18.29790 Condensed to atoms (all electrons): 1 2 3 4 1 Tl 11.521259 0.235054 0.235054 0.235054 2 Br 0.235054 7.038078 -0.007636 -0.007636 3 Br 0.235054 -0.007636 7.038078 -0.007636 4 Br 0.235054 -0.007636 -0.007636 7.038078 Mulliken atomic charges: 1 1 Tl 0.773579 2 Br -0.257860 3 Br -0.257860 4 Br -0.257860 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Tl 0.773579 2 Br -0.257860 3 Br -0.257860 4 Br -0.257860 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 691.9194 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= -77.7496 YY= -77.7496 ZZ= -66.3060 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8145 YY= -3.8145 ZZ= 7.6291 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= -1097.0953 YYYY= -1097.0953 ZZZZ= -95.3068 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -365.6984 XXZZ= -202.1675 YYZZ= -202.1675 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.143729826608D+01 E-N=-3.440352676546D+02 KE= 4.640816649362D+01 Symmetry A1 KE= 1.815312456158D+01 Symmetry A2 KE= 7.879044126626D+00 Symmetry B1 KE= 1.133706437529D+01 Symmetry B2 KE= 9.038933430128D+00 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. 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 0.000033054 0.000000000 3 35 0.000028625 -0.000016527 0.000000000 4 35 -0.000028625 -0.000016527 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033054 RMS 0.000016527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033054 RMS 0.000021639 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.11246 R2 0.00000 0.11246 R3 0.00000 0.00000 0.11246 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 0.11246 0.11246 0.11246 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-2.91455571D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.05D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.00957 0.00003 0.00000 0.00029 0.00029 5.00987 R2 5.00957 0.00003 0.00000 0.00029 0.00029 5.00987 R3 5.00957 0.00003 0.00000 0.00029 0.00029 5.00987 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 0.000033 0.000015 NO RMS Force 0.000022 0.000010 NO Maximum Displacement 0.000294 0.000060 NO RMS Displacement 0.000192 0.000040 NO Predicted change in Energy=-1.457278D-08 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 2.651109 0.000000 3 35 0 2.295927 -1.325554 0.000000 4 35 0 -2.295927 -1.325554 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.651108 0.000000 3 Br 2.651108 4.591854 0.000000 4 Br 2.651108 4.591854 4.591854 0.000000 Stoichiometry Br3Tl Framework group D3H[O(Tl),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 81 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.651108 0.000000 3 35 0 -2.295927 -1.325554 0.000000 4 35 0 2.295927 -1.325554 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6074256 0.6074256 0.3037128 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 131072 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 71.4331071439 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 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=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. 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) (?B) (?C) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (A2") (?C) (?C) (?A) (?A) (?B) Virtual (?B) (A2") (?A) (?A) (A2") (?A) (?A) (?C) (?C) (?A) (?A) (?B) (?B) (?A) (?A) (A2") (?C) (?C) (?B) (?A) (?A) (?B) (?B) (?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=1518209. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. SCF Done: E(RB3LYP) = -91.2181302430 A.U. after 5 cycles Convg = 0.4720D-08 -V/T = 2.9656 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. 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 0.000009061 0.000000000 3 35 0.000007847 -0.000004530 0.000000000 4 35 -0.000007847 -0.000004530 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009061 RMS 0.000004530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009061 RMS 0.000005932 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.86D-08 DEPred=-1.46D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 5.09D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.10218 R2 -0.01028 0.10218 R3 -0.01028 -0.01028 0.10218 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 0 Eigenvalues --- 0.00230 0.08163 0.11246 0.11246 0.25000 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.55951020D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.37765 -0.37765 Iteration 1 RMS(Cart)= 0.00007267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.23D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.00987 0.00001 0.00011 0.00000 0.00011 5.00998 R2 5.00987 0.00001 0.00011 0.00000 0.00011 5.00998 R3 5.00987 0.00001 0.00011 0.00000 0.00011 5.00998 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 0.000009 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000111 0.000060 NO RMS Displacement 0.000073 0.000040 NO Predicted change in Energy=-1.508646D-09 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 2.651167 0.000000 3 35 0 2.295978 -1.325583 0.000000 4 35 0 -2.295978 -1.325584 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.651167 0.000000 3 Br 2.651167 4.591956 0.000000 4 Br 2.651167 4.591956 4.591956 0.000000 Stoichiometry Br3Tl Framework group D3H[O(Tl),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 81 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.651167 0.000000 3 35 0 -2.295978 -1.325584 0.000000 4 35 0 2.295978 -1.325584 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6073986 0.6073986 0.3036993 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 131072 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 71.4315244839 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 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=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. 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) (?B) (?C) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (A2") (?C) (?C) (?A) (?A) (?B) Virtual (?B) (A2") (?A) (?A) (A2") (?A) (?A) (?C) (?C) (?A) (?A) (?B) (?B) (?A) (?A) (A2") (?C) (?C) (?B) (?A) (?A) (?B) (?B) (?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=1518209. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. SCF Done: E(RB3LYP) = -91.2181302445 A.U. after 5 cycles Convg = 0.1783D-08 -V/T = 2.9656 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. 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 0.000000005 0.000000000 3 35 0.000000004 -0.000000002 0.000000000 4 35 -0.000000004 -0.000000002 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000005 RMS 0.000000002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000005 RMS 0.000000003 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= -1.51D-09 DEPred=-1.51D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.92D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.10217 R2 -0.01029 0.10217 R3 -0.01029 -0.01029 0.10217 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 0 0 Eigenvalues --- 0.00230 0.08159 0.11246 0.11246 0.25000 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.32604840D-16. DidBck=F Rises=F DIIS coefs: 1.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.57D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.00998 0.00000 0.00000 0.00000 0.00000 5.00998 R2 5.00998 0.00000 0.00000 0.00000 0.00000 5.00998 R3 5.00998 0.00000 0.00000 0.00000 0.00000 5.00998 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 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000000 0.000060 YES RMS Displacement 0.000000 0.000040 YES Predicted change in Energy=-4.100825D-16 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.6512 -DE/DX = 0.0 ! ! R2 R(1,3) 2.6512 -DE/DX = 0.0 ! ! R3 R(1,4) 2.6512 -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 81 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.651167 0.000000 3 35 0 2.295978 -1.325583 0.000000 4 35 0 -2.295978 -1.325584 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.651167 0.000000 3 Br 2.651167 4.591956 0.000000 4 Br 2.651167 4.591956 4.591956 0.000000 Stoichiometry Br3Tl Framework group D3H[O(Tl),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 81 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.651167 0.000000 3 35 0 -2.295978 -1.325584 0.000000 4 35 0 2.295978 -1.325584 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6073986 0.6073986 0.3036993 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?B) (?C) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (A2") (?C) (?C) (?A) (?A) (?B) Virtual (?B) (A2") (?A) (?A) (A2") (?A) (?A) (?C) (?C) (?A) (?A) (?B) (?B) (?A) (?A) (A2") (?C) (?C) (?B) (?A) (?A) (?B) (?B) (?A) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -0.86509 -0.86509 -0.86088 -0.85379 -0.85379 Alpha occ. eigenvalues -- -0.76895 -0.75847 -0.75847 -0.46887 -0.35596 Alpha occ. eigenvalues -- -0.35596 -0.32777 -0.31487 -0.31487 -0.31482 Alpha occ. eigenvalues -- -0.31482 -0.31093 Alpha virt. eigenvalues -- -0.18790 -0.08860 -0.00122 -0.00122 0.13192 Alpha virt. eigenvalues -- 0.14339 0.14339 0.48263 0.48263 0.51714 Alpha virt. eigenvalues -- 0.51714 0.51919 0.53232 0.54090 0.54090 Alpha virt. eigenvalues -- 0.56383 1.27973 1.27973 1.28965 1.31981 Alpha virt. eigenvalues -- 1.31981 8.40914 17.75899 18.29752 18.29752 Condensed to atoms (all electrons): 1 2 3 4 1 Tl 11.521356 0.235013 0.235013 0.235013 2 Br 0.235013 7.038117 -0.007631 -0.007631 3 Br 0.235013 -0.007631 7.038117 -0.007631 4 Br 0.235013 -0.007631 -0.007631 7.038117 Mulliken atomic charges: 1 1 Tl 0.773605 2 Br -0.257868 3 Br -0.257868 4 Br -0.257868 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Tl 0.773605 2 Br -0.257868 3 Br -0.257868 4 Br -0.257868 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 692.0072 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= -77.7511 YY= -77.7511 ZZ= -66.3064 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8149 YY= -3.8149 ZZ= 7.6298 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -5.7937 ZZZ= 0.0000 XYY= 0.0000 XXY= 5.7937 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1097.2625 YYYY= -1097.2625 ZZZZ= -95.3079 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -365.7542 XXZZ= -202.1965 YYZZ= -202.1965 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.143152448394D+01 E-N=-3.440238363702D+02 KE= 4.640800586387D+01 Symmetry A1 KE= 1.815301272867D+01 Symmetry A2 KE= 7.879036000720D+00 Symmetry B1 KE= 1.133699634022D+01 Symmetry B2 KE= 9.038960794260D+00 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\LANL2DZ\Br3Tl1\SCAN-USER-1\15-Nov-201 2\0\\# opt=tight freq b3lyp/lanl2dz geom=connectivity integral=grid=ul trafine\\TlBr3 frequency\\0,1\Tl,0.,0.0000001882,0.\Br,-0.0000004282,2 .6511672755,0.\Br,2.2959782614,-1.3255829846,0.\Br,-2.2959778332,-1.32 55837263,0.\\Version=EM64L-G09RevC.01\HF=-91.2181302\RMSD=1.783e-09\RM SF=2.361e-09\Dipole=0.,0.,0.\Quadrupole=-2.836296,-2.836296,5.672592,0 .,0.,0.\PG=D03H [O(Tl1),3C2(Br1)]\\@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 0 minutes 30.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 15 21:51:39 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL2DZ Freq ------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=6,6=3,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk --------------- TlBr3 frequency --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Tl,0,0.,0.0000001882,0. Br,0,-0.0000004282,2.6511672755,0. Br,0,2.2959782614,-1.3255829846,0. Br,0,-2.2959778332,-1.3255837263,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.6512 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.6512 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.6512 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 2.651167 0.000000 3 35 0 2.295978 -1.325583 0.000000 4 35 0 -2.295978 -1.325584 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.651167 0.000000 3 Br 2.651167 4.591956 0.000000 4 Br 2.651167 4.591956 4.591956 0.000000 Stoichiometry Br3Tl Framework group D3H[O(Tl),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 81 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.651167 0.000000 3 35 0 -2.295978 -1.325584 0.000000 4 35 0 2.295978 -1.325584 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6073986 0.6073986 0.3036993 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 131072 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 71.4315244839 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 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=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 checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?A) (?A) (?B) (?C) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (A2") (?C) (?C) (?A) (?A) (?B) Virtual (?B) (A2") (?A) (?A) (A2") (?A) (?A) (?C) (?C) (?A) (?A) (?B) (?B) (?A) (?A) (A2") (?C) (?C) (?B) (?A) (?A) (?B) (?B) (?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=1518209. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. SCF Done: E(RB3LYP) = -91.2181302445 A.U. after 1 cycles Convg = 0.8021D-10 -V/T = 2.9656 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 42 NOA= 17 NOB= 17 NVA= 25 NVB= 25 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 81. Keep R1 ints in memory in canonical form, NReq=1312636. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 4.72D-15 1.11D-08 XBig12= 3.06D+02 1.36D+01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 4.72D-15 1.11D-08 XBig12= 3.60D+01 1.98D+00. 9 vectors produced by pass 2 Test12= 4.72D-15 1.11D-08 XBig12= 6.35D-01 2.96D-01. 9 vectors produced by pass 3 Test12= 4.72D-15 1.11D-08 XBig12= 7.79D-03 3.22D-02. 9 vectors produced by pass 4 Test12= 4.72D-15 1.11D-08 XBig12= 2.03D-05 1.94D-03. 7 vectors produced by pass 5 Test12= 4.72D-15 1.11D-08 XBig12= 2.40D-08 6.31D-05. 3 vectors produced by pass 6 Test12= 4.72D-15 1.11D-08 XBig12= 4.54D-11 2.50D-06. 2 vectors produced by pass 7 Test12= 4.72D-15 1.11D-08 XBig12= 3.19D-14 6.65D-08. Inverted reduced A of dimension 57 with in-core refinement. Isotropic polarizability for W= 0.000000 87.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?B) (?C) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (A2") (?C) (?C) (?A) (?A) (?B) Virtual (?B) (A2") (?A) (?A) (A2") (?A) (?A) (?C) (?C) (?A) (?A) (?B) (?B) (?A) (?A) (A2") (?C) (?C) (?B) (?A) (?A) (?B) (?B) (?A) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -0.86509 -0.86509 -0.86088 -0.85379 -0.85379 Alpha occ. eigenvalues -- -0.76895 -0.75847 -0.75847 -0.46887 -0.35596 Alpha occ. eigenvalues -- -0.35596 -0.32777 -0.31487 -0.31487 -0.31482 Alpha occ. eigenvalues -- -0.31482 -0.31093 Alpha virt. eigenvalues -- -0.18790 -0.08860 -0.00122 -0.00122 0.13192 Alpha virt. eigenvalues -- 0.14339 0.14339 0.48263 0.48263 0.51714 Alpha virt. eigenvalues -- 0.51714 0.51919 0.53232 0.54090 0.54090 Alpha virt. eigenvalues -- 0.56383 1.27973 1.27973 1.28965 1.31981 Alpha virt. eigenvalues -- 1.31981 8.40914 17.75899 18.29752 18.29752 Condensed to atoms (all electrons): 1 2 3 4 1 Tl 11.521356 0.235013 0.235013 0.235013 2 Br 0.235013 7.038117 -0.007631 -0.007631 3 Br 0.235013 -0.007631 7.038117 -0.007631 4 Br 0.235013 -0.007631 -0.007631 7.038117 Mulliken atomic charges: 1 1 Tl 0.773605 2 Br -0.257868 3 Br -0.257868 4 Br -0.257868 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Tl 0.773605 2 Br -0.257868 3 Br -0.257868 4 Br -0.257868 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Tl 1.442717 2 Br -0.480905 3 Br -0.480905 4 Br -0.480905 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Tl 1.442717 2 Br -0.480905 3 Br -0.480905 4 Br -0.480905 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 692.0072 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= -77.7511 YY= -77.7511 ZZ= -66.3064 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8149 YY= -3.8149 ZZ= 7.6298 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -5.7937 ZZZ= 0.0000 XYY= 0.0000 XXY= 5.7937 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1097.2625 YYYY= -1097.2625 ZZZZ= -95.3079 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -365.7542 XXZZ= -202.1965 YYZZ= -202.1965 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.143152448394D+01 E-N=-3.440238364086D+02 KE= 4.640800588657D+01 Symmetry A1 KE= 1.815301273628D+01 Symmetry A2 KE= 7.879036004337D+00 Symmetry B1 KE= 1.133699634586D+01 Symmetry B2 KE= 9.038960800089D+00 Exact polarizability: 116.715 0.000 116.715 0.000 0.000 27.801 Approx polarizability: 223.372 0.000 223.372 0.000 0.000 34.697 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Full mass-weighted force constant matrix: Low frequencies --- -0.0012 -0.0006 0.0000 1.8732 2.6583 2.6583 Low frequencies --- 46.6999 46.7000 51.9500 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 ?A ?A A2" Frequencies -- 46.6999 46.7000 51.9500 Red. masses -- 88.4542 88.4542 117.7209 Frc consts -- 0.1137 0.1137 0.1872 IR Inten -- 3.6815 3.6815 5.8464 Atom AN X Y Z X Y Z X Y Z 1 81 0.00 0.28 0.00 -0.28 0.00 0.00 0.00 0.00 0.55 2 35 0.00 0.26 0.00 0.74 0.00 0.00 0.00 0.00 -0.48 3 35 0.43 -0.49 0.00 -0.01 -0.43 0.00 0.00 0.00 -0.48 4 35 -0.43 -0.49 0.00 -0.01 0.43 0.00 0.00 0.00 -0.48 4 5 6 ?B ?A ?A Frequencies -- 165.2732 210.7519 210.7519 Red. masses -- 78.9183 101.4126 101.4126 Frc consts -- 1.2701 2.6539 2.6539 IR Inten -- 0.0000 25.4731 25.4732 Atom AN X Y Z X Y Z X Y Z 1 81 0.00 0.00 0.00 0.00 0.42 0.00 0.42 0.00 0.00 2 35 0.00 0.58 0.00 0.00 -0.74 0.00 0.01 0.00 0.00 3 35 -0.50 -0.29 0.00 -0.32 -0.18 0.00 -0.55 -0.32 0.00 4 35 0.50 -0.29 0.00 0.32 -0.18 0.00 -0.55 0.32 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 81 and mass 204.97450 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 441.72951 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2971.263152971.263155942.52629 X 0.97609 -0.21735 0.00000 Y 0.21735 0.97609 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02915 0.02915 0.01458 Rotational constants (GHZ): 0.60740 0.60740 0.30370 Zero-point vibrational energy 4379.1 (Joules/Mol) 1.04663 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.19 67.19 74.74 237.79 303.22 (Kelvin) 303.22 Zero-point correction= 0.001668 (Hartree/Particle) Thermal correction to Energy= 0.008720 Thermal correction to Enthalpy= 0.009664 Thermal correction to Gibbs Free Energy= -0.035057 Sum of electronic and zero-point Energies= -91.216462 Sum of electronic and thermal Energies= -91.209410 Sum of electronic and thermal Enthalpies= -91.208466 Sum of electronic and thermal Free Energies= -91.253187 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.472 17.430 94.123 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.146 Rotational 0.889 2.981 28.768 Vibrational 3.695 11.468 21.210 Vibration 1 0.595 1.979 4.952 Vibration 2 0.595 1.979 4.952 Vibration 3 0.596 1.977 4.742 Vibration 4 0.624 1.885 2.489 Vibration 5 0.643 1.824 2.037 Vibration 6 0.643 1.824 2.037 Q Log10(Q) Ln(Q) Total Bot 0.133339D+17 16.124959 37.129089 Total V=0 0.780084D+17 16.892141 38.895593 Vib (Bot) 0.845565D+02 1.927147 4.437420 Vib (Bot) 1 0.442800D+01 0.646207 1.487947 Vib (Bot) 2 0.442799D+01 0.646206 1.487945 Vib (Bot) 3 0.397850D+01 0.599720 1.380906 Vib (Bot) 4 0.122121D+01 0.086789 0.199840 Vib (Bot) 5 0.942133D+00 -0.025888 -0.059608 Vib (Bot) 6 0.942133D+00 -0.025888 -0.059609 Vib (V=0) 0.494686D+03 2.694330 6.203923 Vib (V=0) 1 0.495614D+01 0.695143 1.600626 Vib (V=0) 2 0.495613D+01 0.695142 1.600624 Vib (V=0) 3 0.450980D+01 0.654157 1.506253 Vib (V=0) 4 0.181960D+01 0.259976 0.598617 Vib (V=0) 5 0.156659D+01 0.194955 0.448902 Vib (V=0) 6 0.156659D+01 0.194955 0.448901 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.364913D+09 8.562190 19.715171 Rotational 0.432137D+06 5.635622 12.976499 ***** 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 0.000000005 0.000000000 3 35 0.000000004 -0.000000002 0.000000000 4 35 -0.000000004 -0.000000002 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000005 RMS 0.000000002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000005 RMS 0.000000003 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.08413 R2 -0.00127 0.08413 R3 -0.00127 -0.00127 0.08413 A1 0.00258 0.00258 -0.00517 0.02665 A2 0.00258 -0.00517 0.00258 -0.01333 0.02665 A3 -0.00517 0.00258 0.00258 -0.01333 -0.01333 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.02665 D1 0.00000 0.02347 ITU= 0 Eigenvalues --- 0.02347 0.03870 0.03870 0.08158 0.08669 Eigenvalues --- 0.08669 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.78D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.00998 0.00000 0.00000 0.00000 0.00000 5.00998 R2 5.00998 0.00000 0.00000 0.00000 0.00000 5.00998 R3 5.00998 0.00000 0.00000 0.00000 0.00000 5.00998 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 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000000 0.000060 YES RMS Displacement 0.000000 0.000040 YES Predicted change in Energy=-4.037767D-16 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.6512 -DE/DX = 0.0 ! ! R2 R(1,3) 2.6512 -DE/DX = 0.0 ! ! R3 R(1,4) 2.6512 -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 1\1\GINC-CX1-14-33-1\Freq\RB3LYP\LANL2DZ\Br3Tl1\SCAN-USER-1\15-Nov-201 2\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL2DZ Fr eq\\TlBr3 frequency\\0,1\Tl,0.,0.0000001882,0.\Br,-0.0000004282,2.6511 672755,0.\Br,2.2959782614,-1.3255829846,0.\Br,-2.2959778332,-1.3255837 263,0.\\Version=EM64L-G09RevC.01\HF=-91.2181302\RMSD=8.021e-11\RMSF=2. 343e-09\ZeroPoint=0.0016679\Thermal=0.0087202\Dipole=0.,0.,0.\DipoleDe riv=1.758233,0.,0.,0.,1.7582312,0.,0.,0.,0.811687,-0.370486,0.,0.,0.,- 0.801667,0.,0.,0.,-0.2705614,-0.6938727,0.186707,0.,0.1867083,-0.47828 16,0.,0.,0.,-0.2705621,-0.6938726,-0.1867071,0.,-0.1867084,-0.4782817, 0.,0.,0.,-0.2705621\Polar=116.7150483,0.,116.7153867,0.,0.,27.8013239\ PG=D03H [O(Tl1),3C2(Br1)]\NImag=0\\0.12723096,0.,0.12723062,0.,0.,0.01 122034,-0.00209939,0.00000001,0.,0.00318926,0.00000001,-0.08272108,0., -0.00000001,0.08412637,0.,0.,-0.00374010,0.,0.,0.00126077,-0.06256573, 0.03491024,0.,-0.00054496,-0.00187681,0.,0.06389210,0.03491026,-0.0222 5478,0.,0.00214990,-0.00070262,0.,-0.03504679,0.02342352,0.,0.,-0.0037 4011,0.,0.,0.00123966,0.,0.,0.00126077,-0.06256571,-0.03491026,0.,-0.0 0054496,0.00187681,0.,-0.00078146,-0.00201335,0.,0.06389208,-0.0349102 7,-0.02225480,0.,-0.00214990,-0.00070262,0.,0.00201335,-0.00046612,0., 0.03504681,0.02342355,0.,0.,-0.00374011,0.,0.,0.00123966,0.,0.,0.00123 966,0.,0.,0.00126077\\0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\\\@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 31.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 15 21:51:48 2012.