Standard basis: 6-31G(d,p) (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 13 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 13 symmetry adapted basis functions of A" symmetry. 46 basis functions, 108 primitive gaussians, 49 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 106.6890740164 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 46 RedAO= T EigKep= 3.97D-02 NBF= 33 13 NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 33 13 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep J ints in memory in symmetry-blocked form, NReq=1482832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPBE-PBE) = -548.263942119 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0030 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 46 NBasis= 46 NAE= 16 NBE= 16 NFC= 7 NFV= 0 NROrb= 39 NOA= 9 NOB= 9 NVA= 30 NVB= 30 Keep J ints in memory in symmetry-blocked form, NReq=1810774. Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') 16 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 16 NMult 0 NNew 16 CISAX will form 16 AO SS matrices at one time. Iteration 2 Dimension 32 NMult 16 NNew 16 Iteration 3 Dimension 36 NMult 32 NNew 4 Iteration 4 Dimension 39 NMult 36 NNew 3 Iteration 5 Dimension 40 NMult 39 NNew 1 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A" 3.9281 eV 315.64 nm f=0.0054 =0.000 16 -> 17 0.70680 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -548.119587803 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A" 4.2831 eV 289.47 nm f=0.0000 =0.000 15 -> 17 0.70716 Excited State 3: Singlet-A' 6.4162 eV 193.24 nm f=0.0457 =0.000 14 -> 17 0.65477 15 -> 18 0.20991 16 -> 19 0.19021 Excited State 4: Singlet-A" 7.9490 eV 155.97 nm f=0.0013 =0.000 13 -> 17 0.70470 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 4 LETran= 82. Symmetry A' KE= 5.029717769773D+02 Symmetry A" KE= 4.367837409063D+01 1\1\GINC-DNAS-NODE33\SP\RPBEPBE TD-FC\6-31G(d,p)\O2S1\GVALLVER\22-Sep- 2015\0\\# PBEPBE/6-31G** 5d td=(nstates=4)\\SO2 molecule\\0,1\S,0,4.99 586601,4.99305474,5.\O,0,6.44958723,4.99309717,5.\O,0,4.28472976,6.260 9081,5.\\Version=EM64L-G09RevD.01\State=1-A'\HF=-548.2639421\RMSD=6.29 7e-09\PG=CS [SG(O2S1)]\\@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 6.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 22 21:55:11 2015. Fin execution du job : mar. sept. 22 21:55:11 CEST 2015