RT-TDDFT with water (based on a tutorial) not working


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Hi Sean,

Thanks for the reply!
About the convergence issue, I found the following.

Here is the output from the convergence (in smd=water) and the MO energies reported by the RT-TDDFT module:

...
                                 NWChem DFT Module
                                 -----------------


                                        H2O




 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 O                           6-31G*                  6       15   3s2p1d
 H                           6-31G*                  2        2   2s



 solvent parameters
 solvname_short: h2o     
 solvname_long:  water                              
 dielec:       78.4000
 dielecinf:     1.7769
 aqueous SMD model solvent descriptors
 dielec:       78.4000
 sola:          0.8200

          ---------------
          -cosmo- solvent
          ---------------
 Cosmo: York-Karplus, doi: 10.1021/jp992097l
 dielectric constant -eps-     =  78.40
 screen = (eps-1)/(eps    )    =   0.98724
 surface charge correction     = lagrangian
 -lineq- algorithm             =   0
 -bem- low  level              =   3
 -bem- from -octahedral-
 gaussian surface charge width =   0.98000
 degree of switching           =   1.00000
 switching function tolerance  =   0.00010
 atomic radii = 
 --------------
    1  8.000  1.520
    2  1.000  1.200
    3  1.000  1.200

 solvent accessible surface
 --------------------------

 ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
     1   -0.00000000   -0.22817117    0.00000000     1.520
     2   -1.43912872    0.90343169    0.00000000     1.200
     3    1.43912872    0.90343169    0.00000000     1.200
 number of segments per atom =        128
 number of   points per atom =        128
 atom (   nspa,  nppa )
 ----------------------
    1 (     84,     0 )       0
    2 (     72,     0 )       0
    3 (     72,     0 )       0
 number of -cosmo- surface points =      228
 molecular surface =     36.049 angstrom**2
 molecular volume  =     16.286 angstrom**3
 ...... end of -cosmo- initialization ......


 G(SMD-CDS) energy (kcal/mol)  =     1.451
 SMD-CDS SASA (angstrom**2)    =    55.867

  Caching 1-el integrals 

            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :     3
          No. of electrons :    10
           Alpha electrons :     5
            Beta electrons :     5
          Charge           :     0
          Spin multiplicity:     1
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations: 100
          This is a Direct SCF calculation.
          AO basis - number of functions:    19
                     number of shells:    10
          Convergence on energy requested: 1.00D-06
          Convergence on density requested: 1.00D-05
          Convergence on gradient requested: 5.00D-04

              XC Information
              --------------
                         B3LYP Method XC Potential
                     Hartree-Fock (Exact) Exchange  0.200          
                        Slater Exchange Functional  0.800 local    
                    Becke 1988 Exchange Functional  0.720 non-local
              Lee-Yang-Parr Correlation Functional  0.810          
                  VWN I RPA Correlation Functional  0.190 local    

             Grid Information
             ----------------
          Grid used for XC integration:  fine      
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          O                   0.60       70           5.0       590
          H                   0.35       60           6.0       590
          Grid pruning is: on 
          Number of quadrature shells:   190
          Spatial weights used:  Erf1

          Convergence Information
          -----------------------
          Convergence aids based upon iterative change in 
          total energy or number of iterations. 
          Levelshifting, if invoked, occurs when the 
          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
          DIIS, if invoked, will attempt to extrapolate 
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:    2 iters        100 iters           100 iters 


      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho: 1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul: 1.00D-08


 Loading old vectors from job with title :

H2O

   Time after variat. SCF:      1.9
   Time prior to 1st pass:      1.9

 Grid_pts file          = ./water.gridpts.0
 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
 Max. records in memory =      7        Max. recs in file   =    498033


           Memory utilization after 1st SCF pass: 
           Heap Space remaining (MW):       65.45            65447422
          Stack Space remaining (MW):       65.54            65535764

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
     COSMO gas phase
 d= 0,ls=0.0,diis     1    -76.4089539664 -8.55D+01  1.11D-06  5.54D-10     2.1
 d= 0,ls=0.0,diis     2    -76.4089539664 -8.16D-12  6.80D-07  4.99D-10     2.1

           Memory utilization after 1st SCF pass: 
           Heap Space remaining (MW):       65.45            65446486
          Stack Space remaining (MW):       65.54            65535764

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
     COSMO solvation phase
 d= 0,ls=0.0,diis     1    -76.4204071046 -1.15D-02  7.84D-03  8.53D-03     2.3
 d= 0,ls=0.0,diis     2    -76.4221908241 -1.78D-03  2.00D-03  4.00D-03     2.5
 d= 0,ls=0.0,diis     3    -76.4224536808 -2.63D-04  8.78D-04  9.37D-04     2.7
 d= 0,ls=0.0,diis     4    -76.4225396238 -8.59D-05  9.25D-05  1.26D-05     2.8
 d= 0,ls=0.0,diis     5    -76.4225407800 -1.16D-06  9.09D-06  1.58D-08     3.0
 d= 0,ls=0.0,diis     6    -76.4225407834 -3.35D-09  7.78D-07  8.31D-11     3.2


         Total DFT energy =      -76.422540783370
      One electron energy =     -123.184436548490
           Coulomb energy =       46.888000611769
    Exchange-Corr. energy =       -9.349755803047
 Nuclear repulsion energy =        9.087057941008

             COSMO energy =        0.136593015390

 Numeric. integr. density =       10.000000401382

     Total iterative time =      1.3s


                                COSMO-SMD solvation results
                                ---------------------------
 Reference for the SMD model:
 Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378

             internal energy in gas <Psi(g)|H|Psi(g)> =       -76.4089539664
         internal energy in solvent <Psi(s)|H|Psi(s)> =       -76.4065098117
                               delta internal energy  =         0.0024441547 (    1.53 kcal/mol)
   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =       -76.4248533812
 polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.0183435695 (  -11.51 kcal/mol)
    total free energy in solvent including G(SMD-CDS) =       -76.4225407834
                       G(SMD-CDS) energy contribution =         0.0023125978 (    1.45 kcal/mol)
     1 M fixed-concentration free energy of solvation =        -0.0135868169 (   -8.53 kcal/mol)

                       DFT Final Molecular Orbital Analysis
                       ------------------------------------

 Vector    1  Occ=2.000000D+00  E=-1.914063D+01
              MO Center= -2.7D-11, -1.2D-01,  2.1D-18, r^2= 1.5D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     1      0.992852  1 O  s          

 Vector    2  Occ=2.000000D+00  E=-9.985629D-01
              MO Center= -5.1D-11,  7.1D-02,  1.5D-16, r^2= 5.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      0.470317  1 O  s                  6      0.454212  1 O  s          
     1     -0.211394  1 O  s          

 Vector    3  Occ=2.000000D+00  E=-5.148607D-01
              MO Center=  1.7D-11,  9.4D-02,  1.3D-18, r^2= 7.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     3      0.524511  1 O  px                 7      0.291988  1 O  px         
    16     -0.229236  2 H  s                 18      0.229236  3 H  s          

 Vector    4  Occ=2.000000D+00  E=-3.838537D-01
              MO Center= -1.7D-11, -2.1D-01, -1.3D-16, r^2= 6.8D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     4      0.558108  1 O  py                 8      0.393123  1 O  py         
     6     -0.377756  1 O  s                  2     -0.155296  1 O  s          

 Vector    5  Occ=2.000000D+00  E=-3.025929D-01
              MO Center= -2.8D-11, -1.0D-01,  3.1D-16, r^2= 6.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.638025  1 O  pz                 9      0.513333  1 O  pz         

 Vector    6  Occ=0.000000D+00  E= 8.541316D-02
              MO Center=  2.0D-10,  6.2D-01,  1.7D-16, r^2= 2.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      1.207119  1 O  s                 17     -0.958008  2 H  s          
    19     -0.958008  3 H  s                  8      0.470675  1 O  py         
     4      0.256306  1 O  py                 2      0.150596  1 O  s          

 Vector    7  Occ=0.000000D+00  E= 1.720491D-01
              MO Center= -2.5D-10,  5.7D-01, -1.6D-18, r^2= 2.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    17      1.263215  2 H  s                 19     -1.263215  3 H  s          
     7      0.743009  1 O  px                 3      0.413619  1 O  px         

 Vector    8  Occ=0.000000D+00  E= 7.747966D-01
              MO Center=  4.2D-10,  1.3D-01,  1.1D-16, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      0.835065  2 H  s                 18     -0.835065  3 H  s          
    17     -0.626270  2 H  s                 19      0.626270  3 H  s          
     7      0.493459  1 O  px                11     -0.349141  1 O  dxy        

 Vector    9  Occ=0.000000D+00  E= 8.501987D-01
              MO Center= -2.4D-10, -4.3D-01, -6.3D-15, r^2= 1.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     4      0.895810  1 O  py                 6      0.833457  1 O  s          
     8     -0.763309  1 O  py                 2     -0.422092  1 O  s          
    16     -0.304685  2 H  s                 18     -0.304685  3 H  s          
    10     -0.242525  1 O  dxx               17      0.192916  2 H  s          
    19      0.192916  3 H  s                 13     -0.182921  1 O  dyy        

 Vector   10  Occ=0.000000D+00  E= 8.743235D-01
              MO Center= -2.6D-11, -1.2D-01,  5.5D-15, r^2= 1.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     9     -1.035316  1 O  pz                 5      0.963783  1 O  pz         

 Vector   11  Occ=0.000000D+00  E= 8.890017D-01
              MO Center= -2.3D-11,  3.2D-01, -8.6D-17, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      1.217961  1 O  s                 16      0.795751  2 H  s          
    18      0.795751  3 H  s                  2     -0.746716  1 O  s          
    17     -0.637386  2 H  s                 19     -0.637386  3 H  s          
     8     -0.435707  1 O  py                15     -0.341180  1 O  dzz        
    13     -0.207076  1 O  dyy        

 Vector   12  Occ=0.000000D+00  E= 1.060498D+00
              MO Center= -1.2D-10, -6.4D-02,  2.9D-16, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     7      1.612257  1 O  px                 3     -0.993890  1 O  px         
    17      0.968811  2 H  s                 19     -0.968811  3 H  s          

 Vector   13  Occ=0.000000D+00  E= 1.196550D+00
              MO Center= -5.5D-11,  3.7D-01,  5.8D-16, r^2= 1.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      3.578158  1 O  s                  2     -1.448156  1 O  s          
     8      1.123420  1 O  py                17     -0.788134  2 H  s          
    19     -0.788134  3 H  s                 10     -0.650623  1 O  dxx        
     4     -0.422192  1 O  py                13     -0.397494  1 O  dyy        
    16     -0.335015  2 H  s                 18     -0.335015  3 H  s          

 Vector   14  Occ=0.000000D+00  E= 1.717409D+00
              MO Center= -2.5D-11, -1.6D-01, -1.0D-16, r^2= 6.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    13      1.006688  1 O  dyy               10     -0.599722  1 O  dxx        
    15     -0.342551  1 O  dzz                6     -0.234714  1 O  s          

 Vector   15  Occ=0.000000D+00  E= 1.735678D+00
              MO Center= -2.3D-11, -1.2D-01, -1.1D-15, r^2= 6.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    12      1.732051  1 O  dxz        


 center of mass
 --------------
 x =  -0.00000000 y =  -0.10152795 z =   0.00000000

 moments of inertia (a.u.)
 ------------------
           2.292227814855          -0.000000000205           0.000000000000
          -0.000000000205           4.174595510957           0.000000000000
           0.000000000000           0.000000000000           6.466823325813

     Multipole analysis of the density
     ---------------------------------

     L   x y z        total         alpha         beta         nuclear
     -   - - -        -----         -----         ----         -------
     0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000

     1   1 0 0      0.000000      0.000000      0.000000     -0.000000
     1   0 1 0      0.982358      0.500432      0.500432     -0.018506
     1   0 0 1     -0.000000     -0.000000     -0.000000      0.000000

     2   2 0 0     -3.001548     -3.571865     -3.571865      4.142183
     2   1 1 0      0.000000     -0.000000     -0.000000      0.000000
     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
     2   0 2 0     -4.408450     -3.228662     -3.228662      2.048874
     2   0 1 1      0.000000      0.000000      0.000000      0.000000
     2   0 0 2     -5.371023     -2.685511     -2.685511      0.000000


 Task  times  cpu:        1.3s     wall:        2.8s


                                NWChem Input Module
                                -------------------



                           NWChem Real-Time TDDFT Module
                           -----------------------------


                                        H2O




 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 O                           6-31G*                  6       15   3s2p1d
 H                           6-31G*                  2        2   2s



 solvent parameters
 solvname_short: h2o     
 solvname_long:  water                              
 dielec:       78.4000
 dielecinf:     1.7769
 aqueous SMD model solvent descriptors
 dielec:       78.4000
 sola:          0.8200

          ---------------
          -cosmo- solvent
          ---------------
 Cosmo: York-Karplus, doi: 10.1021/jp992097l
 dielectric constant -eps-     =  78.40
 screen = (eps-1)/(eps    )    =   0.98724
 surface charge correction     = lagrangian
 -lineq- algorithm             =   0
 -bem- low  level              =   3
 -bem- from -octahedral-
 gaussian surface charge width =   0.98000
 degree of switching           =   1.00000
 switching function tolerance  =   0.00010
 atomic radii = 
 --------------
    1  8.000  1.520
    2  1.000  1.200
    3  1.000  1.200

 solvent accessible surface
 --------------------------

 ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
     1   -0.00000000   -0.22817117    0.00000000     1.520
     2   -1.43912872    0.90343169    0.00000000     1.200
     3    1.43912872    0.90343169    0.00000000     1.200
 number of segments per atom =        128
 number of   points per atom =        128
 atom (   nspa,  nppa )
 ----------------------
    1 (     84,     0 )       0
    2 (     72,     0 )       0
    3 (     72,     0 )       0
 number of -cosmo- surface points =      228
 molecular surface =     36.049 angstrom**2
 molecular volume  =     16.286 angstrom**3
 ...... end of -cosmo- initialization ......


 G(SMD-CDS) energy (kcal/mol)  =     1.451
 SMD-CDS SASA (angstrom**2)    =    55.867

  Caching 1-el integrals 

            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :     3
          No. of electrons :    10
           Alpha electrons :     5
            Beta electrons :     5
          Charge           :     0
          Spin multiplicity:     1
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations: 100
          This is a Direct SCF calculation.
          AO basis - number of functions:    19
                     number of shells:    10
          Convergence on energy requested: 1.00D-06
          Convergence on density requested: 1.00D-05
          Convergence on gradient requested: 5.00D-04

              XC Information
              --------------
                         B3LYP Method XC Potential
                     Hartree-Fock (Exact) Exchange  0.200          
                        Slater Exchange Functional  0.800 local    
                    Becke 1988 Exchange Functional  0.720 non-local
              Lee-Yang-Parr Correlation Functional  0.810          
                  VWN I RPA Correlation Functional  0.190 local    

             Grid Information
             ----------------
          Grid used for XC integration:  fine      
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          O                   0.60       70           5.0       590
          H                   0.35       60           6.0       590
          Grid pruning is: on 
          Number of quadrature shells:   190
          Spatial weights used:  Erf1

          Convergence Information
          -----------------------
          Convergence aids based upon iterative change in 
          total energy or number of iterations. 
          Levelshifting, if invoked, occurs when the 
          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
          DIIS, if invoked, will attempt to extrapolate 
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:    2 iters        100 iters           100 iters 


      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho: 1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul: 1.00D-08

  
 *************************
 * Closed-shell RT-TDDFT *
 *************************
  
 
****************************** WARNING ****************************** 
  SCF did not converge previously--it is quite likely that  
  the starting density is not in the ground state 
********************************************************************* 
 
 
****************************** WARNING ****************************** 
  Schwartz screening tolerance is similar to the Magnus interpolation  
  tolerance--this may cause problems with convergence.  If  
  so, try loosening tol_interpol. 
********************************************************************* 
 
  
  
 Geometry               Atoms      Basis func.   Nuc. charge          Nuc. dip. mom.
 -----------------------------------------------------------------------------------------
  driverinitial        3 (100% )     0 (  0% )     10.00        0.00      0.00      0.00
 *system               3 (100% )    19 (100% )     10.00       -0.00     -0.02      0.00

=============== Geometry Initialization ===============
  Active geometry: "system"
  No linear dependencies
  Number of atomic orbitals    = 19
  Number of molecular orbitals = 19
=======================================================

 
 
             System parameters
             -----------------
     No. atoms              : 3
     Wavefunction type      : restricted
     No. alpha electrons    : 5
     No. beta electrons     : 5
     Total no. electrons    : 10
     System charge          : 0
 
 
               2e integrals
               ------------
     tol2e for real part of Fock matrix: 1.0000E-08
     tol2e for imag part of Fock matrix: 1.0000E-10
 
 
                    Propagation parameters
                    ----------------------
     End time (tmax)       : 5.0000E+02 au = 1.2095E+01 fs
     Time step (dt)        : 2.0000E-01 au = 4.8378E-03 fs
     No. time steps (nt)   : 2500
     Progagation method    : 2nd order Magnus w/ self-consistent interpolation
     Exponentiation method : Adaptive contractive power series
 
 
                        Tolerances
                        ----------
     Zero / comparison / check tolerance  : 1.0000E-08
     Series convergence tolerance         : 1.0000E-10
     Interpolation convergence tolerance  : 1.0000E-07
     Reqd no. zero terms in series        : 3
     Reqd no. zero terms in interpolation : 1
 
 
                Output and checking parameters
                ------------------------------
     Quantites to print : messages, dipole, field, energy, <S^2>
     No. print points   : 2500 (once every 1 time steps)
     No. checks         : 10 (once every 250 time steps)
     No. restart points : 100 (once every 25 time steps)
     Checking level     : 1 (checkpoints only)
     Profiling          : No
 
 
 Dipole and quadrupole matrices
 ------------------------------
     Center of mass = (-4.1748E-11, -1.0153E-01,  0.0000E+00)
     norm[D_x]  = 1.4391E+00
     norm[D_y]  = 1.0184E+00
     norm[D_z]  = 1.0184E+00
     norm[Q_xx] = 3.6212E+00
     norm[Q_xy] = 1.3002E+00
     norm[Q_xz] = 4.6295E-01
     norm[Q_yy] = 2.3663E+00
     norm[Q_yz] = 4.6295E-01
     norm[Q_zz] = 2.7777E+00
 
 
         Applied fields
         --------------
 
               "kick"
     Type            : delta
     Polarization    : x
     Field maximum   : 1.0000E-04 au = 5.1421E-02 V/nm
 
 
        Excitation rules
        ----------------
     Excite geometry "system" with "kick"
 
 
                             Closed shell propagation
                             ------------------------
 
****************************** WARNING ****************************** 
  Starting movecs not specified--trying SCF output: 
   ./water.movecs 
********************************************************************* 
 
     File name              : ./water.movecs
     Job title              : H2O
     Basis set name         : ao basis
     SCF type               : dft
     Atomic orbitals        : 19
     Molecular orbitals     : 19
 
   Vector      Occupation     Eigenvalue [au]
 --------------------------------------------
         1        2.00       -1.91406328E+01
         2        2.00       -9.98562901E-01
         3        2.00       -5.14860740E-01
         4        2.00       -3.83853655E-01
         5        2.00       -3.02592866E-01
         6        0.00        8.54131631E-02
         7        0.00        1.72049058E-01
         8        0.00        7.74796639E-01
         9        0.00        8.50198691E-01
        10        0.00        8.74323469E-01
        11        0.00        8.89001704E-01
        12        0.00        1.06049823E+00
        13        0.00        1.19655008E+00
        14        0.00        1.71740885E+00
        15        0.00        1.73567783E+00
        16        0.00        1.76590757E+00
        17        0.00        2.27515280E+00
        18        0.00        2.57191774E+00
        19        0.00        3.54163434E+00
 

 Grid_pts file          = ./water.gridpts.0
 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
 Max. records in memory =      7        Max. recs in file   =    498033

kick_x      0.00000        ### Propagation started ###
kick_x      0.00000        ### Checks passed ###
...


Everything seems converged (DIIS errors are around 1e-10 -- 1e-11, energy deltas are around 1e-9 -- 1e-12, for instance. Those values are for both gas and condensed phases (SMD).), but the output does not say it directly.

MO energies match but RT-TDDFT does not report total energies so I can't compare.

Can this be a bug?

Another question: is it OK to use COSMO/SMD together with RT-TDDFT in NWChem?

Thanks again in advance.

All the best,
Felipe