 (Enter /mnt/data/applications/G16/g16/l502.exe)
 Two-electron integral symmetry not used.
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 16106127360 LenX= 16104987337 LenY= 16104428581
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FMM levels:  10  Number of levels for PrismC:   9
 Inv3:  Mode=1 IEnd=    72707787.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.33D-15 for   1788.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.46D-15 for   4275   3389.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.11D-15 for   1591.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.82D-15 for   4760   2537.
 E= -2811.95772305030    
 DIIS: error= 1.00D-01 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2811.95772305030     IErMin= 1 ErrMin= 1.00D-01
 ErrMax= 1.00D-01  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D+01 BMatP= 5.51D+01
 IDIUse=3 WtCom= 4.92D-04 WtEn= 1.00D+00
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.246 Goal=   None    Shift=    0.000
 Gap=    -1.032 Goal=   None    Shift=    0.000
 GapD=   -1.032 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=4.13D-02 MaxDP=4.99D+00              OVMax= 9.92D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.17D-03    CP:  9.95D-01
 E= -2822.55047074482     Delta-E=      -10.592747694514 Rises=F Damp=T
 DIIS: error= 7.35D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2822.55047074482     IErMin= 2 ErrMin= 7.35D-02
 ErrMax= 7.35D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D+01 BMatP= 5.51D+01
 IDIUse=3 WtCom= 2.65D-01 WtEn= 7.35D-01
 Coeff-Com: -0.133D+01 0.233D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.353D+00 0.135D+01
 Gap=     0.176 Goal=   None    Shift=    0.000
 Gap=    -0.128 Goal=   None    Shift=    0.000
 RMSDP=1.10D-02 MaxDP=1.20D+00 DE=-1.06D+01 OVMax= 9.09D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.86D-03    CP:  8.94D-01  1.91D+00
 E= -2822.06607165721     Delta-E=        0.484399087605 Rises=F Damp=F
 DIIS: error= 7.70D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2822.55047074482     IErMin= 2 ErrMin= 7.35D-02
 ErrMax= 7.70D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D+01 BMatP= 2.46D+01
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.429D+00 0.137D-01 0.557D+00
 Coeff:      0.429D+00 0.137D-01 0.557D+00
 Gap=     0.104 Goal=   None    Shift=    0.000
 Gap=     0.364 Goal=   None    Shift=    0.000
 RMSDP=1.26D-02 MaxDP=1.61D+00 DE= 4.84D-01 OVMax= 9.91D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.96D-03    CP:  9.02D-01  1.47D-01  2.65D-01
 E= -2845.34555036829     Delta-E=      -23.279478711078 Rises=F Damp=F
 DIIS: error= 3.80D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2845.34555036829     IErMin= 4 ErrMin= 3.80D-02
 ErrMax= 3.80D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D+00 BMatP= 2.46D+01
 IDIUse=3 WtCom= 6.20D-01 WtEn= 3.80D-01
 EnCoef did   100 forward-backward iterations
 Coeff-Com: -0.463D+00 0.891D+00 0.358D-01 0.536D+00
 Coeff-En:   0.951D-01 0.163D-02 0.000D+00 0.903D+00
 Coeff:     -0.251D+00 0.553D+00 0.222D-01 0.676D+00
 Gap=     0.476 Goal=   None    Shift=    0.000
 Gap=     0.135 Goal=   None    Shift=    0.000
 RMSDP=1.96D-03 MaxDP=1.78D-01 DE=-2.33D+01 OVMax= 3.17D-01

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.84D-03    CP:  9.00D-01  1.03D-01  2.41D-01  8.78D-01
 E= -2846.48305191200     Delta-E=       -1.137501543713 Rises=F Damp=F
 DIIS: error= 2.68D-02 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2846.48305191200     IErMin= 5 ErrMin= 2.68D-02
 ErrMax= 2.68D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D+00 BMatP= 7.42D+00
 IDIUse=3 WtCom= 7.32D-01 WtEn= 2.68D-01
 Coeff-Com: -0.399D+00 0.717D+00-0.230D-01 0.746D-01 0.630D+00
 Coeff-En:   0.363D-01 0.000D+00 0.000D+00 0.000D+00 0.964D+00
 Coeff:     -0.282D+00 0.525D+00-0.168D-01 0.546D-01 0.720D+00
 Gap=     0.398 Goal=   None    Shift=    0.000
 Gap=     0.212 Goal=   None    Shift=    0.000
 RMSDP=1.05D-03 MaxDP=1.57D-01 DE=-1.14D+00 OVMax= 3.82D-01

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.83D-04    CP:  9.00D-01  1.04D-01  2.30D-01  9.18D-01  6.38D-01
 E= -2846.68574089663     Delta-E=       -0.202688984626 Rises=F Damp=F
 DIIS: error= 2.26D-02 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2846.68574089663     IErMin= 6 ErrMin= 2.26D-02
 ErrMax= 2.26D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D+00 BMatP= 3.50D+00
 IDIUse=3 WtCom= 7.74D-01 WtEn= 2.26D-01
 EnCoef did     3 forward-backward iterations
 Coeff-Com: -0.279D+00 0.499D+00-0.242D-01-0.336D+00 0.364D+00 0.776D+00
 Coeff-En:   0.268D-01 0.000D+00 0.000D+00 0.000D+00 0.208D+00 0.765D+00
 Coeff:     -0.210D+00 0.387D+00-0.187D-01-0.260D+00 0.329D+00 0.773D+00
 Gap=     0.458 Goal=   None    Shift=    0.000
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=8.34D-04 MaxDP=2.03D-01 DE=-2.03D-01 OVMax= 3.73D-01

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.92D-04    CP:  9.00D-01  1.01D-01  2.23D-01  9.06D-01  7.95D-01
                    CP:  3.57D-01
 E= -2846.91226939840     Delta-E=       -0.226528501773 Rises=F Damp=F
 DIIS: error= 2.07D-02 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2846.91226939840     IErMin= 7 ErrMin= 2.07D-02
 ErrMax= 2.07D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D+00 BMatP= 2.73D+00
 IDIUse=3 WtCom= 7.93D-01 WtEn= 2.07D-01
 EnCoef did     3 forward-backward iterations
 Coeff-Com: -0.713D-02 0.577D-01 0.145D-01-0.579D+00-0.519D+00 0.824D+00
 Coeff-Com:  0.121D+01
 Coeff-En:   0.595D-02 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.105D+00
 Coeff-En:   0.889D+00
 Coeff:     -0.443D-02 0.458D-01 0.115D-01-0.459D+00-0.412D+00 0.676D+00
 Coeff:      0.114D+01
 Gap=     0.462 Goal=   None    Shift=    0.000
 Gap=     0.248 Goal=   None    Shift=    0.000
 RMSDP=9.06D-04 MaxDP=1.87D-01 DE=-2.27D-01 OVMax= 2.79D-01

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.12D-04    CP:  9.02D-01  9.76D-02  2.04D-01  8.77D-01  7.74D-01
                    CP:  1.00D+00  1.06D+00
 E= -2847.23571648019     Delta-E=       -0.323447081782 Rises=F Damp=F
 DIIS: error= 6.05D-03 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2847.23571648019     IErMin= 8 ErrMin= 6.05D-03
 ErrMax= 6.05D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-01 BMatP= 1.73D+00
 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.05D-02
 Coeff-Com:  0.205D-01-0.165D-01 0.100D-01-0.137D+00-0.191D+00 0.115D+00
 Coeff-Com:  0.513D+00 0.686D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.192D-01-0.155D-01 0.940D-02-0.129D+00-0.179D+00 0.108D+00
 Coeff:      0.482D+00 0.705D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.254 Goal=   None    Shift=    0.000
 RMSDP=3.24D-04 MaxDP=4.36D-02 DE=-3.23D-01 OVMax= 8.24D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.70D-04    CP:  9.02D-01  9.85D-02  2.06D-01  8.76D-01  7.53D-01
                    CP:  9.03D-01  1.25D+00  8.50D-01
 E= -2847.27444245463     Delta-E=       -0.038725974449 Rises=F Damp=F
 DIIS: error= 2.92D-03 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2847.27444245463     IErMin= 9 ErrMin= 2.92D-03
 ErrMax= 2.92D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-02 BMatP= 1.82D-01
 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.92D-02
 Coeff-Com: -0.819D-02 0.143D-01 0.893D-03 0.150D-01 0.366D-01-0.347D-01
 Coeff-Com:  0.106D-01 0.236D+00 0.730D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.795D-02 0.139D-01 0.867D-03 0.145D-01 0.355D-01-0.337D-01
 Coeff:      0.103D-01 0.229D+00 0.738D+00
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=1.75D-04 MaxDP=3.93D-02 DE=-3.87D-02 OVMax= 6.65D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.49D-04    CP:  9.02D-01  9.78D-02  2.08D-01  8.72D-01  7.55D-01
                    CP:  8.65D-01  1.17D+00  9.30D-01  1.13D+00
 E= -2847.28427028514     Delta-E=       -0.009827830507 Rises=F Damp=F
 DIIS: error= 1.16D-03 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2847.28427028514     IErMin=10 ErrMin= 1.16D-03
 ErrMax= 1.16D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-03 BMatP= 1.99D-02
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02
 Coeff-Com: -0.111D-01 0.163D-01-0.303D-03 0.162D-01 0.414D-01-0.278D-02
 Coeff-Com: -0.481D-01-0.159D-01 0.297D+00 0.708D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.109D-01 0.161D-01-0.299D-03 0.160D-01 0.410D-01-0.275D-02
 Coeff:     -0.476D-01-0.157D-01 0.293D+00 0.711D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.268 Goal=   None    Shift=    0.000
 RMSDP=1.09D-04 MaxDP=2.16D-02 DE=-9.83D-03 OVMax= 2.96D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.08D-05    CP:  9.02D-01  9.78D-02  2.09D-01  8.70D-01  7.51D-01
                    CP:  8.46D-01  1.13D+00  9.32D-01  1.38D+00  1.41D+00
 E= -2847.28866495734     Delta-E=       -0.004394672200 Rises=F Damp=F
 DIIS: error= 7.09D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2847.28866495734     IErMin=11 ErrMin= 7.09D-04
 ErrMax= 7.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-03 BMatP= 7.78D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.09D-03
 Coeff-Com: -0.486D-02 0.649D-02 0.832D-04-0.182D-02-0.137D-02 0.357D-01
 Coeff-Com: -0.239D-01-0.148D+00-0.236D+00 0.839D-01 0.129D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.483D-02 0.644D-02 0.826D-04-0.181D-02-0.136D-02 0.355D-01
 Coeff:     -0.238D-01-0.147D+00-0.234D+00 0.833D-01 0.129D+01
 Gap=     0.356 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.68D-04 MaxDP=3.48D-02 DE=-4.39D-03 OVMax= 6.52D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.45D-05    CP:  9.02D-01  9.78D-02  2.11D-01  8.67D-01  7.41D-01
                    CP:  8.28D-01  1.06D+00  9.23D-01  1.71D+00  2.19D+00
                    CP:  1.96D+00
 E= -2847.29271897159     Delta-E=       -0.004054014245 Rises=F Damp=F
 DIIS: error= 3.27D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2847.29271897159     IErMin=12 ErrMin= 3.27D-04
 ErrMax= 3.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-04 BMatP= 2.61D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.27D-03
 Coeff-Com: -0.225D-02 0.307D-02 0.428D-04-0.328D-02-0.980D-02 0.191D-01
 Coeff-Com: -0.196D-02-0.498D-01-0.180D+00-0.283D+00 0.502D+00 0.100D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.225D-02 0.306D-02 0.426D-04-0.327D-02-0.976D-02 0.190D-01
 Coeff:     -0.195D-02-0.496D-01-0.179D+00-0.282D+00 0.501D+00 0.100D+01
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.06D-04 MaxDP=1.68D-02 DE=-4.05D-03 OVMax= 3.84D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.27D-05    CP:  9.02D-01  9.83D-02  2.12D-01  8.65D-01  7.33D-01
                    CP:  8.19D-01  1.02D+00  9.03D-01  1.88D+00  2.65D+00
                    CP:  2.77D+00  1.53D+00
 E= -2847.29384416600     Delta-E=       -0.001125194418 Rises=F Damp=F
 DIIS: error= 3.20D-04 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2847.29384416600     IErMin=13 ErrMin= 3.20D-04
 ErrMax= 3.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-04 BMatP= 8.33D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03
 Coeff-Com: -0.256D-03 0.451D-03 0.422D-04 0.144D-02-0.243D-02-0.354D-02
 Coeff-Com: -0.419D-02 0.130D-01-0.709D-02-0.719D-01-0.937D-01 0.406D+00
 Coeff-Com:  0.763D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.255D-03 0.450D-03 0.420D-04 0.144D-02-0.242D-02-0.353D-02
 Coeff:     -0.418D-02 0.129D-01-0.707D-02-0.717D-01-0.934D-01 0.404D+00
 Coeff:      0.763D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.56D-05 MaxDP=5.82D-03 DE=-1.13D-03 OVMax= 9.78D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.11D-05    CP:  9.02D-01  9.82D-02  2.12D-01  8.65D-01  7.31D-01
                    CP:  8.22D-01  1.02D+00  9.07D-01  1.90D+00  2.73D+00
                    CP:  2.96D+00  1.85D+00  1.28D+00
 E= -2847.29406065197     Delta-E=       -0.000216485967 Rises=F Damp=F
 DIIS: error= 2.01D-04 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2847.29406065197     IErMin=14 ErrMin= 2.01D-04
 ErrMax= 2.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-05 BMatP= 3.74D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03
 Coeff-Com: -0.686D-05 0.127D-03-0.616D-04 0.187D-02 0.306D-02-0.617D-02
 Coeff-Com: -0.380D-02 0.970D-02 0.427D-01 0.799D-01-0.125D+00-0.206D+00
 Coeff-Com: -0.759D-01 0.128D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.685D-05 0.127D-03-0.615D-04 0.187D-02 0.306D-02-0.616D-02
 Coeff:     -0.379D-02 0.969D-02 0.426D-01 0.797D-01-0.125D+00-0.205D+00
 Coeff:     -0.758D-01 0.128D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.50D-05 MaxDP=7.52D-03 DE=-2.16D-04 OVMax= 6.27D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.47D-06    CP:  9.02D-01  9.82D-02  2.12D-01  8.65D-01  7.30D-01
                    CP:  8.22D-01  1.02D+00  9.08D-01  1.91D+00  2.78D+00
                    CP:  3.00D+00  2.12D+00  1.77D+00  2.16D+00
 E= -2847.29420080354     Delta-E=       -0.000140151567 Rises=F Damp=F
 DIIS: error= 1.36D-04 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2847.29420080354     IErMin=15 ErrMin= 1.36D-04
 ErrMax= 1.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-05 BMatP= 7.29D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03
 Coeff-Com:  0.350D-03-0.488D-03-0.318D-04-0.202D-03 0.130D-02 0.303D-03
 Coeff-Com:  0.519D-03-0.582D-02 0.780D-02 0.305D-01 0.128D-01-0.195D+00
 Coeff-Com: -0.317D+00 0.491D+00 0.974D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.349D-03-0.487D-03-0.317D-04-0.201D-03 0.130D-02 0.303D-03
 Coeff:      0.518D-03-0.581D-02 0.779D-02 0.305D-01 0.128D-01-0.195D+00
 Coeff:     -0.316D+00 0.490D+00 0.974D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.30D-05 MaxDP=6.89D-03 DE=-1.40D-04 OVMax= 5.89D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.16D-06    CP:  9.02D-01  9.82D-02  2.12D-01  8.64D-01  7.29D-01
                    CP:  8.21D-01  1.01D+00  9.06D-01  1.93D+00  2.84D+00
                    CP:  3.00D+00  2.32D+00  2.16D+00  3.00D+00  1.89D+00
 E= -2847.29428759584     Delta-E=       -0.000086792297 Rises=F Damp=F
 DIIS: error= 1.04D-04 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2847.29428759584     IErMin=16 ErrMin= 1.04D-04
 ErrMax= 1.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 3.59D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
 Coeff-Com:  0.151D-03-0.264D-03 0.125D-04-0.826D-03-0.250D-03 0.226D-02
 Coeff-Com:  0.282D-02-0.472D-03-0.221D-02-0.158D-01 0.270D-01-0.326D-02
 Coeff-Com:  0.205D-01-0.406D+00 0.870D-01 0.129D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.150D-03-0.264D-03 0.125D-04-0.825D-03-0.250D-03 0.226D-02
 Coeff:      0.282D-02-0.471D-03-0.221D-02-0.157D-01 0.270D-01-0.326D-02
 Coeff:      0.205D-01-0.406D+00 0.869D-01 0.129D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.97D-05 MaxDP=6.74D-03 DE=-8.68D-05 OVMax= 6.30D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.09D-05    CP:  9.02D-01  9.82D-02  2.12D-01  8.64D-01  7.28D-01
                    CP:  8.20D-01  1.01D+00  9.04D-01  1.94D+00  2.87D+00
                    CP:  3.00D+00  2.47D+00  2.51D+00  3.00D+00  2.87D+00
                    CP:  2.11D+00
 E= -2847.29434293436     Delta-E=       -0.000055338520 Rises=F Damp=F
 DIIS: error= 7.51D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2847.29434293436     IErMin=17 ErrMin= 7.51D-05
 ErrMax= 7.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 2.02D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.270D-03 0.327D-03 0.261D-04-0.294D-03-0.392D-03 0.522D-03
 Coeff-Com:  0.170D-02 0.821D-02 0.293D-02-0.223D-01-0.244D-01 0.103D+00
 Coeff-Com:  0.304D+00-0.435D+00-0.775D+00 0.351D+00 0.149D+01
 Coeff:     -0.270D-03 0.327D-03 0.261D-04-0.294D-03-0.392D-03 0.522D-03
 Coeff:      0.170D-02 0.821D-02 0.293D-02-0.223D-01-0.244D-01 0.103D+00
 Coeff:      0.304D+00-0.435D+00-0.775D+00 0.351D+00 0.149D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.22D-05 MaxDP=7.71D-03 DE=-5.53D-05 OVMax= 7.53D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.07D-05    CP:  9.02D-01  9.82D-02  2.12D-01  8.64D-01  7.28D-01
                    CP:  8.19D-01  1.01D+00  9.01D-01  1.95D+00  2.90D+00
                    CP:  3.00D+00  2.61D+00  2.89D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.12D+00
 E= -2847.29437805664     Delta-E=       -0.000035122281 Rises=F Damp=F
 DIIS: error= 2.71D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2847.29437805664     IErMin=18 ErrMin= 2.71D-05
 ErrMax= 2.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 1.38D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.299D-03 0.426D-03 0.937D-05-0.316D-06-0.809D-04-0.487D-03
 Coeff-Com:  0.223D-03 0.317D-02 0.339D-02-0.181D-02-0.168D-01 0.243D-01
 Coeff-Com:  0.105D+00-0.118D-02-0.291D+00-0.303D+00 0.470D+00 0.101D+01
 Coeff:     -0.299D-03 0.426D-03 0.937D-05-0.316D-06-0.809D-04-0.487D-03
 Coeff:      0.223D-03 0.317D-02 0.339D-02-0.181D-02-0.168D-01 0.243D-01
 Coeff:      0.105D+00-0.118D-02-0.291D+00-0.303D+00 0.470D+00 0.101D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=8.83D-06 MaxDP=2.98D-03 DE=-3.51D-05 OVMax= 3.01D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.49D-06    CP:  9.02D-01  9.82D-02  2.12D-01  8.64D-01  7.27D-01
                    CP:  8.18D-01  1.01D+00  9.00D-01  1.95D+00  2.90D+00
                    CP:  3.00D+00  2.65D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.58D+00  1.51D+00
 E= -2847.29438277757     Delta-E=       -0.000004720938 Rises=F Damp=F
 DIIS: error= 2.48D-05 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2847.29438277757     IErMin=19 ErrMin= 2.48D-05
 ErrMax= 2.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-06 BMatP= 2.22D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-03 0.169D-03 0.127D-04-0.328D-04-0.178D-03-0.255D-03
 Coeff-Com: -0.859D-04-0.646D-03-0.536D-03 0.113D-02 0.379D-02 0.169D-02
 Coeff-Com: -0.124D-02 0.203D-01-0.305D-01-0.131D+00 0.487D-01 0.421D+00
 Coeff-Com:  0.668D+00
 Coeff:     -0.120D-03 0.169D-03 0.127D-04-0.328D-04-0.178D-03-0.255D-03
 Coeff:     -0.859D-04-0.646D-03-0.536D-03 0.113D-02 0.379D-02 0.169D-02
 Coeff:     -0.124D-02 0.203D-01-0.305D-01-0.131D+00 0.487D-01 0.421D+00
 Coeff:      0.668D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.48D-06 MaxDP=4.26D-04 DE=-4.72D-06 OVMax= 3.98D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.02D-07    CP:  9.02D-01  9.82D-02  2.12D-01  8.64D-01  7.27D-01
                    CP:  8.18D-01  1.01D+00  9.00D-01  1.95D+00  2.90D+00
                    CP:  3.00D+00  2.66D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.65D+00  1.58D+00  1.23D+00
 E= -2847.29438336484     Delta-E=       -0.000000587268 Rises=F Damp=F
 DIIS: error= 1.41D-05 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29438336484     IErMin=20 ErrMin= 1.41D-05
 ErrMax= 1.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-07 BMatP= 2.22D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.497D-05-0.791D-05 0.386D-05-0.108D-04-0.829D-04-0.866D-04
 Coeff-Com: -0.115D-03-0.109D-02-0.194D-02 0.546D-03 0.594D-02 0.354D-02
 Coeff-Com: -0.278D-01-0.102D-01 0.502D-01 0.320D-01-0.437D-01-0.142D+00
 Coeff-Com: -0.410D-01 0.118D+01
 Coeff:      0.497D-05-0.791D-05 0.386D-05-0.108D-04-0.829D-04-0.866D-04
 Coeff:     -0.115D-03-0.109D-02-0.194D-02 0.546D-03 0.594D-02 0.354D-02
 Coeff:     -0.278D-01-0.102D-01 0.502D-01 0.320D-01-0.437D-01-0.142D+00
 Coeff:     -0.410D-01 0.118D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.22D-06 MaxDP=2.54D-04 DE=-5.87D-07 OVMax= 4.01D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2847.29438368853     Delta-E=       -0.000000323689 Rises=F Damp=F
 DIIS: error= 4.65D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29438368853     IErMin=20 ErrMin= 4.65D-06
 ErrMax= 4.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 7.94D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.276D-05-0.713D-05 0.478D-04 0.915D-04-0.773D-04-0.958D-04
 Coeff-Com:  0.153D-03-0.402D-03 0.329D-03-0.193D-02 0.624D-02-0.328D-02
 Coeff-Com: -0.638D-02 0.606D-02 0.104D-01 0.207D-01-0.125D+00-0.366D+00
 Coeff-Com:  0.508D+00 0.951D+00
 Coeff:      0.276D-05-0.713D-05 0.478D-04 0.915D-04-0.773D-04-0.958D-04
 Coeff:      0.153D-03-0.402D-03 0.329D-03-0.193D-02 0.624D-02-0.328D-02
 Coeff:     -0.638D-02 0.606D-02 0.104D-01 0.207D-01-0.125D+00-0.366D+00
 Coeff:      0.508D+00 0.951D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=8.92D-07 MaxDP=2.03D-04 DE=-3.24D-07 OVMax= 3.03D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.92D-07    CP:  1.00D+00
 E= -2847.29438380760     Delta-E=       -0.000000119067 Rises=F Damp=F
 DIIS: error= 3.41D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29438380760     IErMin=20 ErrMin= 3.41D-06
 ErrMax= 3.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 1.37D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.271D-05 0.261D-04 0.204D-04-0.343D-04-0.673D-05 0.288D-03
 Coeff-Com:  0.181D-03-0.480D-03-0.192D-02 0.216D-02 0.685D-02-0.101D-02
 Coeff-Com: -0.128D-01-0.127D-01 0.226D-01 0.229D-01-0.781D-01-0.169D+00
 Coeff-Com:  0.240D+00 0.981D+00
 Coeff:      0.271D-05 0.261D-04 0.204D-04-0.343D-04-0.673D-05 0.288D-03
 Coeff:      0.181D-03-0.480D-03-0.192D-02 0.216D-02 0.685D-02-0.101D-02
 Coeff:     -0.128D-01-0.127D-01 0.226D-01 0.229D-01-0.781D-01-0.169D+00
 Coeff:      0.240D+00 0.981D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=5.00D-07 MaxDP=1.03D-04 DE=-1.19D-07 OVMax= 1.97D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.95D-07    CP:  1.00D+00  1.45D+00
 E= -2847.29438384743     Delta-E=       -0.000000039830 Rises=F Damp=F
 DIIS: error= 2.23D-06 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29438384743     IErMin=20 ErrMin= 2.23D-06
 ErrMax= 2.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-09 BMatP= 2.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.683D-06-0.453D-05 0.105D-04 0.118D-04 0.240D-04 0.269D-03
 Coeff-Com: -0.115D-03-0.122D-03-0.196D-02 0.263D-02 0.740D-03-0.336D-02
 Coeff-Com:  0.788D-04-0.207D-02 0.279D-01 0.703D-01-0.221D+00-0.226D+00
 Coeff-Com:  0.313D+00 0.104D+01
 Coeff:      0.683D-06-0.453D-05 0.105D-04 0.118D-04 0.240D-04 0.269D-03
 Coeff:     -0.115D-03-0.122D-03-0.196D-02 0.263D-02 0.740D-03-0.336D-02
 Coeff:      0.788D-04-0.207D-02 0.279D-01 0.703D-01-0.221D+00-0.226D+00
 Coeff:      0.313D+00 0.104D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.98D-07 MaxDP=9.58D-05 DE=-3.98D-08 OVMax= 1.58D-04

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.45D-07    CP:  1.00D+00  1.82D+00  1.59D+00
 E= -2847.29438386772     Delta-E=       -0.000000020293 Rises=F Damp=F
 DIIS: error= 1.46D-06 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29438386772     IErMin=20 ErrMin= 1.46D-06
 ErrMax= 1.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 8.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.219D-05 0.393D-05-0.101D-04-0.701D-04 0.286D-04 0.117D-03
 Coeff-Com:  0.411D-03-0.801D-03-0.137D-02 0.546D-03 0.327D-02 0.374D-02
 Coeff-Com: -0.726D-02-0.625D-02 0.301D-01 0.289D-01-0.914D-01-0.235D+00
 Coeff-Com:  0.117D+00 0.116D+01
 Coeff:      0.219D-05 0.393D-05-0.101D-04-0.701D-04 0.286D-04 0.117D-03
 Coeff:      0.411D-03-0.801D-03-0.137D-02 0.546D-03 0.327D-02 0.374D-02
 Coeff:     -0.726D-02-0.625D-02 0.301D-01 0.289D-01-0.914D-01-0.235D+00
 Coeff:      0.117D+00 0.116D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.19D-07 MaxDP=6.42D-05 DE=-2.03D-08 OVMax= 6.48D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.37D-08    CP:  1.00D+00  1.97D+00  1.91D+00  1.84D+00
 E= -2847.29438387490     Delta-E=       -0.000000007181 Rises=F Damp=F
 DIIS: error= 9.43D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29438387490     IErMin=20 ErrMin= 9.43D-07
 ErrMax= 9.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 2.74D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.662D-06-0.513D-05 0.538D-05-0.690D-04 0.793D-04 0.777D-04
 Coeff-Com:  0.748D-03-0.555D-03-0.871D-03-0.222D-03 0.133D-02 0.217D-02
 Coeff-Com: -0.111D-01-0.219D-01 0.957D-01 0.726D-01-0.199D+00-0.433D+00
 Coeff-Com:  0.326D+00 0.117D+01
 Coeff:     -0.662D-06-0.513D-05 0.538D-05-0.690D-04 0.793D-04 0.777D-04
 Coeff:      0.748D-03-0.555D-03-0.871D-03-0.222D-03 0.133D-02 0.217D-02
 Coeff:     -0.111D-01-0.219D-01 0.957D-01 0.726D-01-0.199D+00-0.433D+00
 Coeff:      0.326D+00 0.117D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.77D-07 MaxDP=5.07D-05 DE=-7.18D-09 OVMax= 4.47D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.13D-08    CP:  1.00D+00  2.06D+00  2.09D+00  2.67D+00  2.00D+00
 E= -2847.29438387871     Delta-E=       -0.000000003807 Rises=F Damp=F
 DIIS: error= 5.29D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29438387871     IErMin=20 ErrMin= 5.29D-07
 ErrMax= 5.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-10 BMatP= 1.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-05 0.297D-04-0.478D-05-0.322D-05-0.146D-03 0.212D-03
 Coeff-Com:  0.170D-03 0.216D-03-0.104D-02-0.143D-02 0.223D-02 0.215D-02
 Coeff-Com: -0.132D-01 0.222D-02 0.499D-01 0.578D-01-0.103D+00-0.439D+00
 Coeff-Com:  0.169D+00 0.127D+01
 Coeff:     -0.123D-05 0.297D-04-0.478D-05-0.322D-05-0.146D-03 0.212D-03
 Coeff:      0.170D-03 0.216D-03-0.104D-02-0.143D-02 0.223D-02 0.215D-02
 Coeff:     -0.132D-01 0.222D-02 0.499D-01 0.578D-01-0.103D+00-0.439D+00
 Coeff:      0.169D+00 0.127D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.21D-07 MaxDP=3.54D-05 DE=-3.81D-09 OVMax= 3.59D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.10D-08    CP:  1.00D+00  2.10D+00  2.23D+00  3.00D+00  2.85D+00
                    CP:  1.85D+00
 E= -2847.29438388021     Delta-E=       -0.000000001502 Rises=F Damp=F
 DIIS: error= 2.55D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29438388021     IErMin=20 ErrMin= 2.55D-07
 ErrMax= 2.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 4.50D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.277D-05 0.947D-05-0.248D-04-0.489D-04-0.295D-03-0.218D-03
 Coeff-Com:  0.854D-03 0.120D-02-0.456D-03-0.282D-02 0.183D-02 0.601D-02
 Coeff-Com: -0.264D-01-0.182D-01 0.634D-01 0.155D+00-0.141D+00-0.452D+00
 Coeff-Com:  0.690D-01 0.134D+01
 Coeff:     -0.277D-05 0.947D-05-0.248D-04-0.489D-04-0.295D-03-0.218D-03
 Coeff:      0.854D-03 0.120D-02-0.456D-03-0.282D-02 0.183D-02 0.601D-02
 Coeff:     -0.264D-01-0.182D-01 0.634D-01 0.155D+00-0.141D+00-0.452D+00
 Coeff:      0.690D-01 0.134D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=7.52D-08 MaxDP=2.19D-05 DE=-1.50D-09 OVMax= 2.32D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  3.23D-08    CP:  1.00D+00  2.12D+00  2.31D+00  3.00D+00  3.00D+00
                    CP:  2.53D+00  2.11D+00
 E= -2847.29438388044     Delta-E=       -0.000000000226 Rises=F Damp=F
 DIIS: error= 6.70D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29438388044     IErMin=20 ErrMin= 6.70D-08
 ErrMax= 6.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-11 BMatP= 1.34D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.163D-05-0.696D-05-0.210D-04-0.195D-04 0.182D-04 0.590D-04
 Coeff-Com:  0.241D-03-0.764D-04-0.511D-03 0.194D-03 0.248D-02-0.741D-02
 Coeff-Com: -0.104D-01 0.109D-01 0.492D-01 0.305D-01-0.153D+00-0.155D+00
 Coeff-Com:  0.362D+00 0.870D+00
 Coeff:      0.163D-05-0.696D-05-0.210D-04-0.195D-04 0.182D-04 0.590D-04
 Coeff:      0.241D-03-0.764D-04-0.511D-03 0.194D-03 0.248D-02-0.741D-02
 Coeff:     -0.104D-01 0.109D-01 0.492D-01 0.305D-01-0.153D+00-0.155D+00
 Coeff:      0.362D+00 0.870D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.61D-08 MaxDP=4.44D-06 DE=-2.26D-10 OVMax= 5.17D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  5.53D-09    CP:  1.00D+00  2.13D+00  2.32D+00  3.00D+00  3.00D+00
                    CP:  2.72D+00  2.33D+00  1.24D+00
 E= -2847.29438388070     Delta-E=       -0.000000000260 Rises=F Damp=F
 DIIS: error= 3.76D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29438388070     IErMin=20 ErrMin= 3.76D-08
 ErrMax= 3.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-12 BMatP= 2.90D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.773D-05 0.914D-05 0.501D-04 0.119D-04-0.174D-03-0.127D-03
 Coeff-Com:  0.655D-04 0.457D-03-0.266D-03-0.218D-04 0.377D-02-0.620D-03
 Coeff-Com: -0.122D-01-0.196D-01 0.523D-01 0.574D-01-0.838D-01-0.224D+00
 Coeff-Com:  0.298D+00 0.929D+00
 Coeff:      0.773D-05 0.914D-05 0.501D-04 0.119D-04-0.174D-03-0.127D-03
 Coeff:      0.655D-04 0.457D-03-0.266D-03-0.218D-04 0.377D-02-0.620D-03
 Coeff:     -0.122D-01-0.196D-01 0.523D-01 0.574D-01-0.838D-01-0.224D+00
 Coeff:      0.298D+00 0.929D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=7.72D-09 MaxDP=1.94D-06 DE=-2.60D-10 OVMax= 2.60D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  3.10D-09    CP:  1.00D+00  2.13D+00  2.32D+00  3.00D+00  3.00D+00
                    CP:  2.81D+00  2.43D+00  1.34D+00  1.55D+00
 E= -2847.29438388062     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 2.72D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2847.29438388070     IErMin=20 ErrMin= 2.72D-08
 ErrMax= 2.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 6.41D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-05 0.113D-04 0.895D-06-0.170D-04-0.452D-04 0.566D-04
 Coeff-Com:  0.857D-04-0.236D-03-0.682D-03 0.249D-02 0.263D-02-0.421D-02
 Coeff-Com: -0.130D-01-0.272D-02 0.441D-01 0.209D-01-0.107D+00-0.134D+00
 Coeff-Com:  0.114D+00 0.108D+01
 Coeff:      0.128D-05 0.113D-04 0.895D-06-0.170D-04-0.452D-04 0.566D-04
 Coeff:      0.857D-04-0.236D-03-0.682D-03 0.249D-02 0.263D-02-0.421D-02
 Coeff:     -0.130D-01-0.272D-02 0.441D-01 0.209D-01-0.107D+00-0.134D+00
 Coeff:      0.114D+00 0.108D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.32D-09 MaxDP=7.01D-07 DE= 7.46D-11 OVMax= 1.11D-06

 Error on total polarization charges =  0.00532
 SCF Done:  E(UwB97XD) =  -2847.29438388     A.U. after   30 cycles
            NFock= 30  Conv=0.33D-08     -V/T= 2.0307
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.762475508328D+03 PE=-2.181918308789D+04 EE= 8.661984633125D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Thu Apr 23 11:58:02 2020, MaxMem= 16106127360 cpu:           25428.2 elap:            1100.0

## Split Here ##
 (Enter /mnt/data/applications/G16/g16/l502.exe)
 Two-electron integral symmetry not used.
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 16106127360 LenX= 16104987337 LenY= 16104428581
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FMM levels:  10  Number of levels for PrismC:   9
 Inv3:  Mode=1 IEnd=    69899787.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.89D-15 for   2812.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.21D-15 for   3662    595.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.89D-15 for   2812.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.13D-15 for   1743   1699.
 E= -2811.85460824956    
 DIIS: error= 9.40D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2811.85460824956     IErMin= 1 ErrMin= 9.40D-02
 ErrMax= 9.40D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D+01 BMatP= 5.62D+01
 IDIUse=3 WtCom= 6.00D-02 WtEn= 9.40D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.067 Goal=   None    Shift=    0.000
 Gap=    -0.867 Goal=   None    Shift=    0.000
 GapD=   -0.867 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=4.49D-02 MaxDP=5.30D+00              OVMax= 9.91D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.62D-03    CP:  9.96D-01
 E= -2822.48951857205     Delta-E=      -10.634910322482 Rises=F Damp=T
 DIIS: error= 6.92D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2822.48951857205     IErMin= 2 ErrMin= 6.92D-02
 ErrMax= 6.92D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D+01 BMatP= 5.62D+01
 IDIUse=3 WtCom= 3.08D-01 WtEn= 6.92D-01
 Coeff-Com: -0.131D+01 0.231D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.402D+00 0.140D+01
 Gap=     0.048 Goal=   None    Shift=    0.000
 Gap=     0.058 Goal=   None    Shift=    0.000
 RMSDP=1.11D-02 MaxDP=1.05D+00 DE=-1.06D+01 OVMax= 9.28D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.02D-02    CP:  8.91D-01  1.72D+00
 E= -2824.46540571833     Delta-E=       -1.975887146284 Rises=F Damp=F
 DIIS: error= 7.28D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2824.46540571833     IErMin= 2 ErrMin= 6.92D-02
 ErrMax= 7.28D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D+01 BMatP= 2.49D+01
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.403D+00 0.238D-01 0.573D+00
 Coeff:      0.403D+00 0.238D-01 0.573D+00
 Gap=     0.067 Goal=   None    Shift=    0.000
 Gap=    -0.360 Goal=   None    Shift=    0.000
 RMSDP=1.27D-02 MaxDP=1.46D+00 DE=-1.98D+00 OVMax= 9.96D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.98D-03    CP:  8.98D-01  1.28D-01  2.64D-01
 E= -2845.32042288963     Delta-E=      -20.855017171305 Rises=F Damp=F
 DIIS: error= 3.78D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2845.32042288963     IErMin= 4 ErrMin= 3.78D-02
 ErrMax= 3.78D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D+00 BMatP= 2.49D+01
 IDIUse=3 WtCom= 6.22D-01 WtEn= 3.78D-01
 EnCoef did   100 forward-backward iterations
 Coeff-Com: -0.360D+00 0.764D+00 0.512D-01 0.544D+00
 Coeff-En:   0.107D+00 0.177D-02 0.000D+00 0.891D+00
 Coeff:     -0.183D+00 0.476D+00 0.319D-01 0.675D+00
 Gap=     0.522 Goal=   None    Shift=    0.000
 Gap=     0.123 Goal=   None    Shift=    0.000
 RMSDP=2.17D-03 MaxDP=2.67D-01 DE=-2.09D+01 OVMax= 5.79D-01

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.06D-03    CP:  8.96D-01  8.61D-02  2.40D-01  8.81D-01
 E= -2846.26832065963     Delta-E=       -0.947897769998 Rises=F Damp=F
 DIIS: error= 2.88D-02 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2846.26832065963     IErMin= 5 ErrMin= 2.88D-02
 ErrMax= 2.88D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D+00 BMatP= 7.44D+00
 IDIUse=3 WtCom= 7.12D-01 WtEn= 2.88D-01
 EnCoef did     5 forward-backward iterations
 Coeff-Com: -0.473D+00 0.825D+00-0.303D-01 0.963D-01 0.582D+00
 Coeff-En:   0.396D-01 0.000D+00 0.000D+00 0.354D-01 0.925D+00
 Coeff:     -0.325D+00 0.587D+00-0.215D-01 0.788D-01 0.681D+00
 Gap=     0.439 Goal=   None    Shift=    0.000
 Gap=     0.175 Goal=   None    Shift=    0.000
 RMSDP=1.10D-03 MaxDP=1.31D-01 DE=-9.48D-01 OVMax= 1.60D-01

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.80D-04    CP:  8.96D-01  8.72D-02  2.32D-01  9.03D-01  6.87D-01
 E= -2846.74413035345     Delta-E=       -0.475809693817 Rises=F Damp=F
 DIIS: error= 2.51D-02 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2846.74413035345     IErMin= 6 ErrMin= 2.51D-02
 ErrMax= 2.51D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D+00 BMatP= 4.65D+00
 IDIUse=3 WtCom= 7.49D-01 WtEn= 2.51D-01
 Coeff-Com: -0.327D+00 0.577D+00-0.166D-01-0.307D+00 0.181D+00 0.892D+00
 Coeff-En:   0.263D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.974D+00
 Coeff:     -0.239D+00 0.433D+00-0.125D-01-0.230D+00 0.136D+00 0.913D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=5.54D-04 MaxDP=1.00D-01 DE=-4.76D-01 OVMax= 1.20D-01

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.77D-04    CP:  8.96D-01  8.73D-02  2.25D-01  9.06D-01  7.40D-01
                    CP:  7.20D-01
 E= -2846.93449906406     Delta-E=       -0.190368710611 Rises=F Damp=F
 DIIS: error= 2.15D-02 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2846.93449906406     IErMin= 7 ErrMin= 2.15D-02
 ErrMax= 2.15D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D+00 BMatP= 2.52D+00
 IDIUse=3 WtCom= 7.85D-01 WtEn= 2.15D-01
 Coeff-Com: -0.253D-01 0.107D+00 0.189D-01-0.497D+00-0.561D+00 0.510D+00
 Coeff-Com:  0.145D+01
 Coeff-En:   0.846D-02 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.992D+00
 Coeff:     -0.181D-01 0.839D-01 0.148D-01-0.390D+00-0.440D+00 0.400D+00
 Coeff:      0.135D+01
 Gap=     0.476 Goal=   None    Shift=    0.000
 Gap=     0.315 Goal=   None    Shift=    0.000
 RMSDP=7.10D-04 MaxDP=1.22D-01 DE=-1.90D-01 OVMax= 1.64D-01

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.44D-04    CP:  8.97D-01  8.52D-02  2.09D-01  8.86D-01  6.93D-01
                    CP:  1.18D+00  1.11D+00
 E= -2847.20476689980     Delta-E=       -0.270267835742 Rises=F Damp=F
 DIIS: error= 7.33D-03 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2847.20476689980     IErMin= 8 ErrMin= 7.33D-03
 ErrMax= 7.33D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-01 BMatP= 1.68D+00
 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.33D-02
 Coeff-Com:  0.519D-01-0.461D-01 0.956D-02-0.102D+00-0.145D+00-0.303D+00
 Coeff-Com:  0.600D+00 0.934D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.481D-01-0.427D-01 0.886D-02-0.943D-01-0.134D+00-0.281D+00
 Coeff:      0.556D+00 0.939D+00
 Gap=     0.355 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=4.14D-04 MaxDP=7.59D-02 DE=-2.70D-01 OVMax= 1.42D-01

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.48D-04    CP:  8.97D-01  8.45D-02  2.07D-01  8.78D-01  6.99D-01
                    CP:  1.01D+00  1.45D+00  9.51D-01
 E= -2847.26370039742     Delta-E=       -0.058933497618 Rises=F Damp=F
 DIIS: error= 3.60D-03 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2847.26370039742     IErMin= 9 ErrMin= 3.60D-03
 ErrMax= 3.60D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-02 BMatP= 3.10D-01
 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.60D-02
 Coeff-Com:  0.235D-01-0.271D-01-0.527D-03 0.543D-01 0.109D+00-0.261D+00
 Coeff-Com: -0.696D-01 0.490D+00 0.681D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.226D-01-0.261D-01-0.508D-03 0.523D-01 0.105D+00-0.251D+00
 Coeff:     -0.671D-01 0.472D+00 0.693D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.273 Goal=   None    Shift=    0.000
 RMSDP=2.77D-04 MaxDP=6.73D-02 DE=-5.89D-02 OVMax= 7.62D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.06D-04    CP:  8.98D-01  8.37D-02  2.06D-01  8.77D-01  6.87D-01
                    CP:  9.21D-01  1.38D+00  1.24D+00  1.04D+00
 E= -2847.28574894835     Delta-E=       -0.022048550933 Rises=F Damp=F
 DIIS: error= 3.07D-03 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2847.28574894835     IErMin=10 ErrMin= 3.07D-03
 ErrMax= 3.07D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-02 BMatP= 8.09D-02
 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.07D-02
 Coeff-Com: -0.571D-02 0.935D-02-0.133D-02 0.236D-01 0.573D-01-0.323D-01
 Coeff-Com: -0.186D-01 0.714D-01 0.214D+00 0.683D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.554D-02 0.907D-02-0.129D-02 0.229D-01 0.556D-01-0.313D-01
 Coeff:     -0.180D-01 0.692D-01 0.207D+00 0.692D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=1.26D-04 MaxDP=1.92D-02 DE=-2.20D-02 OVMax= 3.64D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.03D-05    CP:  8.98D-01  8.30D-02  2.08D-01  8.77D-01  6.84D-01
                    CP:  8.73D-01  1.28D+00  1.19D+00  1.17D+00  1.20D+00
 E= -2847.29297926440     Delta-E=       -0.007230316047 Rises=F Damp=F
 DIIS: error= 1.38D-03 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2847.29297926440     IErMin=11 ErrMin= 1.38D-03
 ErrMax= 1.38D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-03 BMatP= 3.09D-02
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02
 Coeff-Com: -0.124D-01 0.181D-01-0.302D-04 0.507D-02 0.891D-02 0.203D-01
 Coeff-Com:  0.305D-01-0.454D-01-0.577D-01 0.136D+00 0.897D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.122D-01 0.178D-01-0.297D-04 0.500D-02 0.879D-02 0.200D-01
 Coeff:      0.300D-01-0.448D-01-0.569D-01 0.134D+00 0.898D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.12D-04 MaxDP=1.79D-02 DE=-7.23D-03 OVMax= 2.85D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.30D-05    CP:  8.98D-01  8.31D-02  2.10D-01  8.78D-01  6.76D-01
                    CP:  8.39D-01  1.21D+00  1.15D+00  1.24D+00  1.50D+00
                    CP:  1.68D+00
 E= -2847.29639361083     Delta-E=       -0.003414346429 Rises=F Damp=F
 DIIS: error= 7.25D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2847.29639361083     IErMin=12 ErrMin= 7.25D-04
 ErrMax= 7.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-03 BMatP= 6.42D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.25D-03
 Coeff-Com: -0.781D-02 0.109D-01 0.854D-03 0.639D-02-0.575D-02-0.129D-01
 Coeff-Com: -0.269D-02-0.343D-01-0.888D-01-0.302D+00 0.172D+00 0.126D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.776D-02 0.108D-01 0.848D-03 0.634D-02-0.571D-02-0.128D-01
 Coeff:     -0.267D-02-0.341D-01-0.882D-01-0.300D+00 0.171D+00 0.126D+01
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.38D-04 MaxDP=2.45D-02 DE=-3.41D-03 OVMax= 5.80D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.65D-05    CP:  8.98D-01  8.34D-02  2.11D-01  8.77D-01  6.63D-01
                    CP:  7.91D-01  1.16D+00  1.13D+00  1.34D+00  1.85D+00
                    CP:  2.65D+00  1.97D+00
 E= -2847.29860750795     Delta-E=       -0.002213897122 Rises=F Damp=F
 DIIS: error= 4.10D-04 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2847.29860750795     IErMin=13 ErrMin= 4.10D-04
 ErrMax= 4.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-04 BMatP= 1.18D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.10D-03
 Coeff-Com: -0.410D-02 0.592D-02 0.130D-03 0.671D-02 0.370D-02-0.178D-01
 Coeff-Com: -0.210D-01 0.690D-02 0.696D-02-0.482D-01-0.162D+00 0.311D+00
 Coeff-Com:  0.912D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.409D-02 0.590D-02 0.129D-03 0.668D-02 0.368D-02-0.178D-01
 Coeff:     -0.209D-01 0.687D-02 0.693D-02-0.481D-01-0.161D+00 0.309D+00
 Coeff:      0.912D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.25D-05 MaxDP=6.15D-03 DE=-2.21D-03 OVMax= 1.80D-02

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.41D-05    CP:  8.98D-01  8.35D-02  2.12D-01  8.77D-01  6.58D-01
                    CP:  7.82D-01  1.14D+00  1.13D+00  1.36D+00  1.93D+00
                    CP:  2.95D+00  2.42D+00  1.30D+00
 E= -2847.29895608429     Delta-E=       -0.000348576341 Rises=F Damp=F
 DIIS: error= 3.16D-04 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2847.29895608429     IErMin=14 ErrMin= 3.16D-04
 ErrMax= 3.16D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-04 BMatP= 5.39D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03
 Coeff-Com: -0.701D-03 0.109D-02-0.143D-03 0.241D-02 0.275D-02-0.322D-02
 Coeff-Com: -0.103D-01 0.773D-02 0.252D-01 0.118D+00-0.634D-01-0.365D+00
 Coeff-Com:  0.354D+00 0.932D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.699D-03 0.109D-02-0.142D-03 0.240D-02 0.274D-02-0.321D-02
 Coeff:     -0.102D-01 0.771D-02 0.252D-01 0.118D+00-0.632D-01-0.364D+00
 Coeff:      0.353D+00 0.932D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.54D-05 MaxDP=5.33D-03 DE=-3.49D-04 OVMax= 1.04D-02

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.20D-05    CP:  8.98D-01  8.36D-02  2.12D-01  8.77D-01  6.55D-01
                    CP:  7.80D-01  1.15D+00  1.13D+00  1.37D+00  1.97D+00
                    CP:  3.00D+00  2.64D+00  1.65D+00  1.41D+00
 E= -2847.29912088322     Delta-E=       -0.000164798932 Rises=F Damp=F
 DIIS: error= 1.20D-04 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2847.29912088322     IErMin=15 ErrMin= 1.20D-04
 ErrMax= 1.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-05 BMatP= 3.10D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03
 Coeff-Com:  0.190D-03-0.255D-03-0.697D-04-0.715D-03-0.592D-03 0.349D-02
 Coeff-Com:  0.232D-02-0.163D-02 0.142D-02 0.552D-01 0.414D-02-0.209D+00
 Coeff-Com: -0.808D-01 0.331D+00 0.895D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.190D-03-0.254D-03-0.696D-04-0.714D-03-0.592D-03 0.348D-02
 Coeff:      0.232D-02-0.163D-02 0.142D-02 0.551D-01 0.414D-02-0.208D+00
 Coeff:     -0.807D-01 0.331D+00 0.895D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.93D-05 MaxDP=4.64D-03 DE=-1.65D-04 OVMax= 7.06D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.54D-06    CP:  8.98D-01  8.36D-02  2.12D-01  8.77D-01  6.52D-01
                    CP:  7.76D-01  1.14D+00  1.13D+00  1.38D+00  2.01D+00
                    CP:  3.00D+00  2.81D+00  1.85D+00  1.88D+00  1.73D+00
 E= -2847.29918074056     Delta-E=       -0.000059857337 Rises=F Damp=F
 DIIS: error= 9.86D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2847.29918074056     IErMin=16 ErrMin= 9.86D-05
 ErrMax= 9.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 3.25D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-03-0.343D-03-0.883D-05-0.629D-03-0.210D-03 0.109D-02
 Coeff-Com:  0.285D-02-0.198D-02-0.489D-02-0.155D-01 0.295D-02 0.508D-01
 Coeff-Com: -0.790D-01-0.151D+00 0.149D+00 0.105D+01
 Coeff:      0.234D-03-0.343D-03-0.883D-05-0.629D-03-0.210D-03 0.109D-02
 Coeff:      0.285D-02-0.198D-02-0.489D-02-0.155D-01 0.295D-02 0.508D-01
 Coeff:     -0.790D-01-0.151D+00 0.149D+00 0.105D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.13D-05 MaxDP=3.56D-03 DE=-5.99D-05 OVMax= 2.74D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.86D-06    CP:  8.98D-01  8.36D-02  2.12D-01  8.77D-01  6.52D-01
                    CP:  7.74D-01  1.14D+00  1.13D+00  1.38D+00  2.02D+00
                    CP:  3.00D+00  2.88D+00  1.95D+00  2.24D+00  2.30D+00
                    CP:  1.38D+00
 E= -2847.29920931226     Delta-E=       -0.000028571700 Rises=F Damp=F
 DIIS: error= 7.72D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2847.29920931226     IErMin=17 ErrMin= 7.72D-05
 ErrMax= 7.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-06 BMatP= 1.46D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.932D-04-0.169D-03 0.363D-04 0.115D-03 0.667D-03-0.171D-02
 Coeff-Com: -0.338D-03 0.104D-02-0.477D-03-0.381D-01 0.439D-03 0.149D+00
 Coeff-Com:  0.230D-01-0.245D+00-0.590D+00 0.169D+00 0.153D+01
 Coeff:      0.932D-04-0.169D-03 0.363D-04 0.115D-03 0.667D-03-0.171D-02
 Coeff:     -0.338D-03 0.104D-02-0.477D-03-0.381D-01 0.439D-03 0.149D+00
 Coeff:      0.230D-01-0.245D+00-0.590D+00 0.169D+00 0.153D+01
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.55D-05 MaxDP=5.24D-03 DE=-2.86D-05 OVMax= 4.47D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.15D-06    CP:  8.98D-01  8.36D-02  2.12D-01  8.77D-01  6.51D-01
                    CP:  7.73D-01  1.14D+00  1.13D+00  1.38D+00  2.03D+00
                    CP:  3.00D+00  2.94D+00  2.05D+00  2.76D+00  3.00D+00
                    CP:  1.90D+00  2.97D+00
 E= -2847.29923686091     Delta-E=       -0.000027548653 Rises=F Damp=F
 DIIS: error= 4.16D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2847.29923686091     IErMin=18 ErrMin= 4.16D-05
 ErrMax= 4.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-06 BMatP= 7.53D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-03 0.160D-03 0.156D-04 0.201D-03 0.273D-03-0.953D-03
 Coeff-Com: -0.122D-02 0.226D-02 0.374D-02-0.402D-02-0.573D-02 0.193D-01
 Coeff-Com:  0.538D-01 0.231D-01-0.297D+00-0.550D+00 0.564D+00 0.119D+01
 Coeff:     -0.107D-03 0.160D-03 0.156D-04 0.201D-03 0.273D-03-0.953D-03
 Coeff:     -0.122D-02 0.226D-02 0.374D-02-0.402D-02-0.573D-02 0.193D-01
 Coeff:      0.538D-01 0.231D-01-0.297D+00-0.550D+00 0.564D+00 0.119D+01
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.16D-05 MaxDP=3.88D-03 DE=-2.75D-05 OVMax= 3.54D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.04D-06    CP:  8.98D-01  8.36D-02  2.12D-01  8.77D-01  6.51D-01
                    CP:  7.72D-01  1.14D+00  1.13D+00  1.38D+00  2.03D+00
                    CP:  3.00D+00  2.98D+00  2.12D+00  3.00D+00  3.00D+00
                    CP:  2.35D+00  3.00D+00  1.86D+00
 E= -2847.29924669735     Delta-E=       -0.000009836436 Rises=F Damp=F
 DIIS: error= 1.06D-05 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2847.29924669735     IErMin=19 ErrMin= 1.06D-05
 ErrMax= 1.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-07 BMatP= 3.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.181D-04 0.262D-04-0.204D-05 0.606D-05-0.792D-04 0.465D-04
 Coeff-Com: -0.453D-04 0.461D-03 0.167D-02 0.108D-01-0.109D-02-0.366D-01
 Coeff-Com: -0.182D-02 0.599D-01 0.886D-01-0.103D+00-0.257D+00 0.154D+00
 Coeff-Com:  0.108D+01
 Coeff:     -0.181D-04 0.262D-04-0.204D-05 0.606D-05-0.792D-04 0.465D-04
 Coeff:     -0.453D-04 0.461D-03 0.167D-02 0.108D-01-0.109D-02-0.366D-01
 Coeff:     -0.182D-02 0.599D-01 0.886D-01-0.103D+00-0.257D+00 0.154D+00
 Coeff:      0.108D+01
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.67D-06 MaxDP=1.16D-03 DE=-9.84D-06 OVMax= 1.06D-03

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.35D-06    CP:  8.98D-01  8.36D-02  2.12D-01  8.77D-01  6.51D-01
                    CP:  7.72D-01  1.14D+00  1.13D+00  1.38D+00  2.03D+00
                    CP:  3.00D+00  2.99D+00  2.14D+00  3.00D+00  3.00D+00
                    CP:  2.46D+00  3.00D+00  2.19D+00  1.33D+00
 E= -2847.29924788408     Delta-E=       -0.000001186729 Rises=F Damp=F
 DIIS: error= 5.99D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29924788408     IErMin=20 ErrMin= 5.99D-06
 ErrMax= 5.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 6.03D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.921D-06-0.241D-05-0.269D-05-0.450D-04-0.102D-03 0.161D-03
 Coeff-Com:  0.244D-03-0.361D-03-0.269D-03 0.355D-02-0.137D-04-0.156D-01
 Coeff-Com: -0.902D-02 0.151D-01 0.894D-01 0.868D-01-0.206D+00-0.205D+00
 Coeff-Com:  0.280D+00 0.961D+00
 Coeff:      0.921D-06-0.241D-05-0.269D-05-0.450D-04-0.102D-03 0.161D-03
 Coeff:      0.244D-03-0.361D-03-0.269D-03 0.355D-02-0.137D-04-0.156D-01
 Coeff:     -0.902D-02 0.151D-01 0.894D-01 0.868D-01-0.206D+00-0.205D+00
 Coeff:      0.280D+00 0.961D+00
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.47D-06 MaxDP=4.05D-04 DE=-1.19D-06 OVMax= 4.19D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2847.29924811369     Delta-E=       -0.000000229611 Rises=F Damp=F
 DIIS: error= 3.71D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29924811369     IErMin=20 ErrMin= 3.71D-06
 ErrMax= 3.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-08 BMatP= 1.28D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.216D-06-0.162D-05-0.151D-04-0.157D-04 0.105D-03 0.408D-04
 Coeff-Com: -0.362D-03-0.516D-03-0.147D-02 0.158D-02 0.229D-02-0.219D-02
 Coeff-Com: -0.791D-02 0.962D-02 0.476D-01-0.101D-01-0.922D-01-0.195D+00
 Coeff-Com:  0.385D+00 0.863D+00
 Coeff:     -0.216D-06-0.162D-05-0.151D-04-0.157D-04 0.105D-03 0.408D-04
 Coeff:     -0.362D-03-0.516D-03-0.147D-02 0.158D-02 0.229D-02-0.219D-02
 Coeff:     -0.791D-02 0.962D-02 0.476D-01-0.101D-01-0.922D-01-0.195D+00
 Coeff:      0.385D+00 0.863D+00
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.26D-07 MaxDP=1.43D-04 DE=-2.30D-07 OVMax= 2.31D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.26D-07    CP:  1.00D+00
 E= -2847.29924817788     Delta-E=       -0.000000064196 Rises=F Damp=F
 DIIS: error= 2.50D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29924817788     IErMin=20 ErrMin= 2.50D-06
 ErrMax= 2.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 5.62D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.586D-07 0.534D-05 0.113D-04 0.198D-04-0.561D-04-0.116D-03
 Coeff-Com: -0.200D-03-0.189D-02 0.143D-02 0.543D-02 0.468D-03-0.889D-02
 Coeff-Com: -0.188D-01-0.262D-02 0.489D-01 0.202D-01-0.155D+00-0.888D-01
 Coeff-Com:  0.281D+00 0.919D+00
 Coeff:     -0.586D-07 0.534D-05 0.113D-04 0.198D-04-0.561D-04-0.116D-03
 Coeff:     -0.200D-03-0.189D-02 0.143D-02 0.543D-02 0.468D-03-0.889D-02
 Coeff:     -0.188D-01-0.262D-02 0.489D-01 0.202D-01-0.155D+00-0.888D-01
 Coeff:      0.281D+00 0.919D+00
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.81D-07 MaxDP=1.08D-04 DE=-6.42D-08 OVMax= 1.54D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.53D-07    CP:  1.00D+00  1.56D+00
 E= -2847.29924820477     Delta-E=       -0.000000026883 Rises=F Damp=F
 DIIS: error= 1.66D-06 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29924820477     IErMin=20 ErrMin= 1.66D-06
 ErrMax= 1.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-09 BMatP= 1.93D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.961D-05 0.118D-04-0.268D-04-0.442D-04 0.109D-03 0.178D-03
 Coeff-Com:  0.190D-03-0.605D-04 0.932D-04 0.670D-03 0.998D-03-0.770D-02
 Coeff-Com: -0.201D-01 0.154D-01 0.430D-01 0.441D-01-0.181D+00-0.303D+00
 Coeff-Com:  0.264D+00 0.114D+01
 Coeff:      0.961D-05 0.118D-04-0.268D-04-0.442D-04 0.109D-03 0.178D-03
 Coeff:      0.190D-03-0.605D-04 0.932D-04 0.670D-03 0.998D-03-0.770D-02
 Coeff:     -0.201D-01 0.154D-01 0.430D-01 0.441D-01-0.181D+00-0.303D+00
 Coeff:      0.264D+00 0.114D+01
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.27D-07 MaxDP=1.13D-04 DE=-2.69D-08 OVMax= 1.25D-04

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.19D-07    CP:  1.00D+00  1.98D+00  1.97D+00
 E= -2847.29924821927     Delta-E=       -0.000000014501 Rises=F Damp=F
 DIIS: error= 1.23D-06 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29924821927     IErMin=20 ErrMin= 1.23D-06
 ErrMax= 1.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 6.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.645D-06-0.245D-04 0.150D-04 0.952D-04 0.133D-03 0.732D-03
 Coeff-Com: -0.830D-03-0.187D-02 0.291D-03 0.356D-02 0.459D-02-0.316D-02
 Coeff-Com: -0.130D-01 0.102D-02 0.625D-01-0.188D-01-0.150D+00-0.253D+00
 Coeff-Com:  0.312D+00 0.106D+01
 Coeff:     -0.645D-06-0.245D-04 0.150D-04 0.952D-04 0.133D-03 0.732D-03
 Coeff:     -0.830D-03-0.187D-02 0.291D-03 0.356D-02 0.459D-02-0.316D-02
 Coeff:     -0.130D-01 0.102D-02 0.625D-01-0.188D-01-0.150D+00-0.253D+00
 Coeff:      0.312D+00 0.106D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.98D-07 MaxDP=7.90D-05 DE=-1.45D-08 OVMax= 6.72D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  6.82D-08    CP:  1.00D+00  2.19D+00  2.69D+00  1.61D+00
 E= -2847.29924822510     Delta-E=       -0.000000005835 Rises=F Damp=F
 DIIS: error= 7.51D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29924822510     IErMin=20 ErrMin= 7.51D-07
 ErrMax= 7.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-10 BMatP= 2.89D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.496D-05 0.102D-04-0.758D-05-0.225D-04 0.147D-03-0.330D-03
 Coeff-Com: -0.403D-03 0.248D-03 0.734D-03 0.322D-02 0.608D-02-0.788D-02
 Coeff-Com: -0.164D-01-0.266D-02 0.687D-01 0.100D+00-0.198D+00-0.432D+00
 Coeff-Com:  0.258D+00 0.122D+01
 Coeff:     -0.496D-05 0.102D-04-0.758D-05-0.225D-04 0.147D-03-0.330D-03
 Coeff:     -0.403D-03 0.248D-03 0.734D-03 0.322D-02 0.608D-02-0.788D-02
 Coeff:     -0.164D-01-0.266D-02 0.687D-01 0.100D+00-0.198D+00-0.432D+00
 Coeff:      0.258D+00 0.122D+01
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.67D-07 MaxDP=7.19D-05 DE=-5.84D-09 OVMax= 4.73D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.23D-08    CP:  1.00D+00  2.33D+00  3.00D+00  2.30D+00  1.74D+00
 E= -2847.29924822800     Delta-E=       -0.000000002901 Rises=F Damp=F
 DIIS: error= 3.27D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29924822800     IErMin=20 ErrMin= 3.27D-07
 ErrMax= 3.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-10 BMatP= 9.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.466D-05-0.181D-04-0.433D-04-0.258D-03 0.239D-03 0.726D-03
 Coeff-Com:  0.508D-05-0.131D-02-0.168D-02 0.129D-02 0.414D-02-0.142D-02
 Coeff-Com: -0.191D-01 0.177D-01 0.548D-01 0.439D-01-0.177D+00-0.309D+00
 Coeff-Com:  0.237D+00 0.115D+01
 Coeff:     -0.466D-05-0.181D-04-0.433D-04-0.258D-03 0.239D-03 0.726D-03
 Coeff:      0.508D-05-0.131D-02-0.168D-02 0.129D-02 0.414D-02-0.142D-02
 Coeff:     -0.191D-01 0.177D-01 0.548D-01 0.439D-01-0.177D+00-0.309D+00
 Coeff:      0.237D+00 0.115D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.47D-08 MaxDP=4.06D-05 DE=-2.90D-09 OVMax= 2.74D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.38D-08    CP:  1.00D+00  2.39D+00  3.00D+00  2.72D+00  2.19D+00
                    CP:  1.93D+00
 E= -2847.29924822900     Delta-E=       -0.000000000991 Rises=F Damp=F
 DIIS: error= 1.19D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29924822900     IErMin=20 ErrMin= 1.19D-07
 ErrMax= 1.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-11 BMatP= 3.27D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.703D-05-0.262D-04-0.141D-03 0.145D-03 0.348D-03-0.207D-03
 Coeff-Com: -0.789D-03-0.632D-03 0.697D-03 0.184D-02 0.670D-03-0.693D-02
 Coeff-Com: -0.296D-02 0.112D-02 0.525D-01 0.476D-01-0.122D+00-0.266D+00
 Coeff-Com:  0.156D+00 0.114D+01
 Coeff:     -0.703D-05-0.262D-04-0.141D-03 0.145D-03 0.348D-03-0.207D-03
 Coeff:     -0.789D-03-0.632D-03 0.697D-03 0.184D-02 0.670D-03-0.693D-02
 Coeff:     -0.296D-02 0.112D-02 0.525D-01 0.476D-01-0.122D+00-0.266D+00
 Coeff:      0.156D+00 0.114D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.29D-08 MaxDP=1.62D-05 DE=-9.91D-10 OVMax= 1.30D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.44D-08    CP:  1.00D+00  2.41D+00  3.00D+00  2.87D+00  2.51D+00
                    CP:  2.34D+00  1.34D+00
 E= -2847.29924822927     Delta-E=       -0.000000000275 Rises=F Damp=F
 DIIS: error= 4.38D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29924822927     IErMin=20 ErrMin= 4.38D-08
 ErrMax= 4.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 6.72D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.457D-05-0.185D-04 0.122D-04 0.403D-04-0.582D-04-0.961D-04
 Coeff-Com: -0.429D-04 0.373D-04 0.222D-03 0.358D-03-0.713D-04-0.368D-02
 Coeff-Com: -0.592D-02 0.105D-01 0.407D-01 0.971D-02-0.115D+00-0.151D+00
 Coeff-Com:  0.336D+00 0.879D+00
 Coeff:     -0.457D-05-0.185D-04 0.122D-04 0.403D-04-0.582D-04-0.961D-04
 Coeff:     -0.429D-04 0.373D-04 0.222D-03 0.358D-03-0.713D-04-0.368D-02
 Coeff:     -0.592D-02 0.105D-01 0.407D-01 0.971D-02-0.115D+00-0.151D+00
 Coeff:      0.336D+00 0.879D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.16D-08 MaxDP=3.62D-06 DE=-2.75D-10 OVMax= 3.65D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.78D-09    CP:  1.00D+00  2.42D+00  3.00D+00  2.90D+00  2.59D+00
                    CP:  2.44D+00  1.47D+00  1.35D+00
 E= -2847.29924822925     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 2.24D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2847.29924822927     IErMin=20 ErrMin= 2.24D-08
 ErrMax= 2.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-12 BMatP= 1.30D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-05-0.159D-04 0.116D-04 0.149D-04 0.120D-04 0.296D-04
 Coeff-Com:  0.126D-03-0.103D-03-0.425D-03 0.464D-03 0.546D-03 0.885D-03
 Coeff-Com: -0.796D-02-0.464D-02 0.245D-01 0.291D-01-0.647D-01-0.140D+00
 Coeff-Com:  0.215D+00 0.947D+00
 Coeff:      0.222D-05-0.159D-04 0.116D-04 0.149D-04 0.120D-04 0.296D-04
 Coeff:      0.126D-03-0.103D-03-0.425D-03 0.464D-03 0.546D-03 0.885D-03
 Coeff:     -0.796D-02-0.464D-02 0.245D-01 0.291D-01-0.647D-01-0.140D+00
 Coeff:      0.215D+00 0.947D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.46D-09 MaxDP=1.13D-06 DE= 2.36D-11 OVMax= 1.34D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  2.45D-09    CP:  1.00D+00  2.42D+00  3.00D+00  2.91D+00  2.60D+00
                    CP:  2.48D+00  1.53D+00  1.45D+00  1.40D+00
 E= -2847.29924822929     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 1.14D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29924822929     IErMin=20 ErrMin= 1.14D-08
 ErrMax= 1.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-13 BMatP= 3.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.156D-05 0.614D-05 0.114D-04-0.248D-05-0.661D-05 0.332D-04
 Coeff-Com: -0.108D-04-0.140D-03-0.335D-04 0.827D-03 0.144D-02-0.345D-02
 Coeff-Com: -0.941D-02 0.407D-02 0.276D-01 0.174D-01-0.929D-01-0.152D+00
 Coeff-Com:  0.187D+00 0.102D+01
 Coeff:     -0.156D-05 0.614D-05 0.114D-04-0.248D-05-0.661D-05 0.332D-04
 Coeff:     -0.108D-04-0.140D-03-0.335D-04 0.827D-03 0.144D-02-0.345D-02
 Coeff:     -0.941D-02 0.407D-02 0.276D-01 0.174D-01-0.929D-01-0.152D+00
 Coeff:      0.187D+00 0.102D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.18D-09 MaxDP=3.67D-07 DE=-3.82D-11 OVMax= 6.47D-07

 Error on total polarization charges =  0.00562
 SCF Done:  E(UwB97XD) =  -2847.29924823     A.U. after   30 cycles
            NFock= 30  Conv=0.22D-08     -V/T= 2.0303
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.763481469717D+03 PE=-2.198620385315D+04 EE= 8.744857495751D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Thu Apr 23 12:18:41 2020, MaxMem= 16106127360 cpu:           26103.9 elap:            1128.2

## Split Here ##
 (Enter /mnt/data/applications/G16/g16/l502.exe)
 Two-electron integral symmetry not used.
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 16106127360 LenX= 16104987337 LenY= 16104428581
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FMM levels:  10  Number of levels for PrismC:   9
 Inv3:  Mode=1 IEnd=    72000603.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.44D-15 for   1901.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.95D-15 for   4549   1524.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.77D-15 for   1901.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.36D-15 for   4470     60.
 E= -2811.79053568641    
 DIIS: error= 1.04D-01 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2811.79053568641     IErMin= 1 ErrMin= 1.04D-01
 ErrMax= 1.04D-01  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D+01 BMatP= 5.63D+01
 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.002 Goal=   None    Shift=    0.000
 Gap=    -0.853 Goal=   None    Shift=    0.000
 GapD=   -0.853 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=4.52D-02 MaxDP=5.41D+00              OVMax= 9.92D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.65D-03    CP:  9.96D-01
 E= -2822.42797737535     Delta-E=      -10.637441688941 Rises=F Damp=T
 DIIS: error= 7.74D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2822.42797737535     IErMin= 2 ErrMin= 7.74D-02
 ErrMax= 7.74D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D+01 BMatP= 5.63D+01
 IDIUse=3 WtCom= 2.26D-01 WtEn= 7.74D-01
 Coeff-Com: -0.129D+01 0.229D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.291D+00 0.129D+01
 Gap=     0.135 Goal=   None    Shift=    0.000
 Gap=    -0.175 Goal=   None    Shift=    0.000
 RMSDP=1.18D-02 MaxDP=1.11D+00 DE=-1.06D+01 OVMax= 9.60D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.08D-02    CP:  8.91D-01  1.82D+00
 E= -2820.84953537118     Delta-E=        1.578442004175 Rises=F Damp=F
 DIIS: error= 6.91D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2822.42797737535     IErMin= 3 ErrMin= 6.91D-02
 ErrMax= 6.91D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D+01 BMatP= 2.48D+01
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.429D+00 0.237D-01 0.547D+00
 Coeff:      0.429D+00 0.237D-01 0.547D+00
 Gap=     0.440 Goal=   None    Shift=    0.000
 Gap=     0.352 Goal=   None    Shift=    0.000
 RMSDP=1.36D-02 MaxDP=1.49D+00 DE= 1.58D+00 OVMax= 9.88D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.11D-03    CP:  8.96D-01  1.26D-01  2.37D-01
 E= -2845.30191064813     Delta-E=      -24.452375276955 Rises=F Damp=F
 DIIS: error= 3.61D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2845.30191064813     IErMin= 4 ErrMin= 3.61D-02
 ErrMax= 3.61D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D+00 BMatP= 2.48D+01
 IDIUse=3 WtCom= 6.39D-01 WtEn= 3.61D-01
 EnCoef did   100 forward-backward iterations
 Coeff-Com: -0.475D+00 0.908D+00 0.273D-01 0.540D+00
 Coeff-En:   0.953D-01 0.162D-02 0.000D+00 0.903D+00
 Coeff:     -0.269D+00 0.581D+00 0.175D-01 0.671D+00
 Gap=     0.412 Goal=   None    Shift=    0.000
 Gap=     0.175 Goal=   None    Shift=    0.000
 RMSDP=1.93D-03 MaxDP=2.10D-01 DE=-2.45D+01 OVMax= 4.57D-01

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.81D-03    CP:  8.95D-01  9.06D-02  2.15D-01  8.84D-01
 E= -2846.42916294318     Delta-E=       -1.127252295046 Rises=F Damp=F
 DIIS: error= 2.46D-02 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2846.42916294318     IErMin= 5 ErrMin= 2.46D-02
 ErrMax= 2.46D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D+00 BMatP= 7.67D+00
 IDIUse=3 WtCom= 7.54D-01 WtEn= 2.46D-01
 Coeff-Com: -0.385D+00 0.710D+00-0.207D-01 0.110D+00 0.586D+00
 Coeff-En:   0.425D-01 0.000D+00 0.000D+00 0.000D+00 0.958D+00
 Coeff:     -0.280D+00 0.536D+00-0.156D-01 0.832D-01 0.677D+00
 Gap=     0.447 Goal=   None    Shift=    0.000
 Gap=     0.207 Goal=   None    Shift=    0.000
 RMSDP=1.11D-03 MaxDP=2.10D-01 DE=-1.13D+00 OVMax= 3.67D-01

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.59D-04    CP:  8.95D-01  8.82D-02  2.04D-01  9.20D-01  6.31D-01
 E= -2846.56804764597     Delta-E=       -0.138884702787 Rises=F Damp=F
 DIIS: error= 2.57D-02 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2846.56804764597     IErMin= 5 ErrMin= 2.46D-02
 ErrMax= 2.57D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D+00 BMatP= 3.83D+00
 IDIUse=3 WtCom= 7.54D-01 WtEn= 2.46D-01
 EnCoef did     3 forward-backward iterations
 Coeff-Com: -0.278D+00 0.506D+00-0.271D-01-0.353D+00 0.421D+00 0.731D+00
 Coeff-En:   0.334D-01 0.000D+00 0.000D+00 0.000D+00 0.348D+00 0.619D+00
 Coeff:     -0.201D+00 0.382D+00-0.204D-01-0.266D+00 0.403D+00 0.704D+00
 Gap=     0.442 Goal=   None    Shift=    0.000
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=8.56D-04 MaxDP=1.96D-01 DE=-1.39D-01 OVMax= 3.19D-01

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.84D-04    CP:  8.96D-01  8.55D-02  1.96D-01  9.05D-01  8.17D-01
                    CP:  4.02D-01
 E= -2846.94775585279     Delta-E=       -0.379708206819 Rises=F Damp=F
 DIIS: error= 1.75D-02 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2846.94775585279     IErMin= 7 ErrMin= 1.75D-02
 ErrMax= 1.75D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D+00 BMatP= 3.32D+00
 IDIUse=3 WtCom= 8.25D-01 WtEn= 1.75D-01
 Coeff-Com:  0.188D-01 0.186D-01 0.171D-01-0.547D+00-0.483D+00 0.556D+00
 Coeff-Com:  0.142D+01
 Coeff-En:   0.435D-02 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.996D+00
 Coeff:      0.163D-01 0.153D-01 0.141D-01-0.451D+00-0.398D+00 0.459D+00
 Coeff:      0.134D+01
 Gap=     0.422 Goal=   None    Shift=    0.000
 Gap=     0.236 Goal=   None    Shift=    0.000
 RMSDP=8.80D-04 MaxDP=1.84D-01 DE=-3.80D-01 OVMax= 2.57D-01

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.82D-04    CP:  8.97D-01  8.36D-02  1.80D-01  8.76D-01  7.85D-01
                    CP:  9.31D-01  1.37D+00
 E= -2847.24226073630     Delta-E=       -0.294504883512 Rises=F Damp=F
 DIIS: error= 5.32D-03 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2847.24226073630     IErMin= 8 ErrMin= 5.32D-03
 ErrMax= 5.32D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-01 BMatP= 1.55D+00
 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.32D-02
 Coeff-Com:  0.229D-01-0.202D-01 0.839D-02-0.109D+00-0.144D+00 0.298D-01
 Coeff-Com:  0.523D+00 0.689D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.217D-01-0.191D-01 0.794D-02-0.104D+00-0.136D+00 0.282D-01
 Coeff:      0.495D+00 0.706D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.258 Goal=   None    Shift=    0.000
 RMSDP=3.00D-04 MaxDP=4.15D-02 DE=-2.95D-01 OVMax= 7.80D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.63D-04    CP:  8.97D-01  8.36D-02  1.81D-01  8.74D-01  7.77D-01
                    CP:  8.06D-01  1.47D+00  8.97D-01
 E= -2847.27684327249     Delta-E=       -0.034582536189 Rises=F Damp=F
 DIIS: error= 1.76D-03 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2847.27684327249     IErMin= 9 ErrMin= 1.76D-03
 ErrMax= 1.76D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-02 BMatP= 1.64D-01
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02
 Coeff-Com: -0.118D-01 0.195D-01 0.290D-03 0.132D-01 0.511D-01-0.288D-01
 Coeff-Com:  0.955D-02 0.268D+00 0.679D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.116D-01 0.191D-01 0.285D-03 0.130D-01 0.502D-01-0.283D-01
 Coeff:      0.938D-02 0.263D+00 0.685D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.268 Goal=   None    Shift=    0.000
 RMSDP=1.72D-04 MaxDP=2.93D-02 DE=-3.46D-02 OVMax= 6.58D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.38D-04    CP:  8.97D-01  8.33D-02  1.84D-01  8.71D-01  7.77D-01
                    CP:  7.72D-01  1.36D+00  9.63D-01  1.19D+00
 E= -2847.28795024038     Delta-E=       -0.011106967893 Rises=F Damp=F
 DIIS: error= 1.25D-03 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2847.28795024038     IErMin=10 ErrMin= 1.25D-03
 ErrMax= 1.25D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-03 BMatP= 2.76D-02
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02
 Coeff-Com: -0.868D-02 0.123D-01-0.429D-04 0.139D-01 0.385D-01-0.868D-03
 Coeff-Com: -0.616D-01-0.572D-01 0.126D+00 0.938D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.857D-02 0.122D-01-0.424D-04 0.137D-01 0.380D-01-0.857D-03
 Coeff:     -0.608D-01-0.565D-01 0.124D+00 0.939D+00
 Gap=     0.345 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.50D-04 MaxDP=3.46D-02 DE=-1.11D-02 OVMax= 5.70D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.73D-05    CP:  8.97D-01  8.28D-02  1.85D-01  8.68D-01  7.71D-01
                    CP:  7.51D-01  1.30D+00  9.96D-01  1.57D+00  1.53D+00
 E= -2847.29345567185     Delta-E=       -0.005505431471 Rises=F Damp=F
 DIIS: error= 9.61D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2847.29345567185     IErMin=11 ErrMin= 9.61D-04
 ErrMax= 9.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-03 BMatP= 4.61D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.61D-03
 Coeff-Com: -0.656D-02 0.897D-02-0.217D-03-0.291D-02 0.261D-02 0.330D-01
 Coeff-Com: -0.275D-01-0.180D+00-0.341D+00 0.377D+00 0.114D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.649D-02 0.889D-02-0.214D-03-0.288D-02 0.259D-02 0.327D-01
 Coeff:     -0.272D-01-0.178D+00-0.338D+00 0.374D+00 0.114D+01
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.78D-04 MaxDP=2.75D-02 DE=-5.51D-03 OVMax= 5.63D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.17D-05    CP:  8.97D-01  8.31D-02  1.87D-01  8.66D-01  7.66D-01
                    CP:  7.22D-01  1.19D+00  9.84D-01  1.94D+00  2.32D+00
                    CP:  1.76D+00
 E= -2847.29740733447     Delta-E=       -0.003951662617 Rises=F Damp=F
 DIIS: error= 5.80D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2847.29740733447     IErMin=12 ErrMin= 5.80D-04
 ErrMax= 5.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-04 BMatP= 4.09D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.80D-03
 Coeff-Com: -0.242D-02 0.344D-02 0.483D-04-0.784D-03-0.751D-02 0.116D-01
 Coeff-Com: -0.992D-02-0.516D-01-0.152D+00-0.110D+00 0.502D+00 0.817D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.240D-02 0.342D-02 0.480D-04-0.780D-03-0.747D-02 0.116D-01
 Coeff:     -0.986D-02-0.513D-01-0.151D+00-0.109D+00 0.499D+00 0.818D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.14D-05 MaxDP=1.25D-02 DE=-3.95D-03 OVMax= 2.80D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.00D-05    CP:  8.97D-01  8.32D-02  1.87D-01  8.65D-01  7.62D-01
                    CP:  7.19D-01  1.15D+00  9.81D-01  2.07D+00  2.62D+00
                    CP:  2.26D+00  1.38D+00
 E= -2847.29820098978     Delta-E=       -0.000793655312 Rises=F Damp=F
 DIIS: error= 3.83D-04 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2847.29820098978     IErMin=13 ErrMin= 3.83D-04
 ErrMax= 3.83D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-04 BMatP= 7.91D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.83D-03
 Coeff-Com: -0.474D-03 0.900D-03 0.220D-04 0.225D-02-0.183D-02-0.336D-02
 Coeff-Com: -0.986D-02 0.142D-01 0.177D-01-0.109D+00 0.370D-01 0.161D+00
 Coeff-Com:  0.892D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.472D-03 0.897D-03 0.219D-04 0.224D-02-0.182D-02-0.334D-02
 Coeff:     -0.982D-02 0.141D-01 0.176D-01-0.109D+00 0.369D-01 0.160D+00
 Coeff:      0.892D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.92D-05 MaxDP=6.87D-03 DE=-7.94D-04 OVMax= 9.01D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.16D-05    CP:  8.97D-01  8.32D-02  1.87D-01  8.64D-01  7.60D-01
                    CP:  7.22D-01  1.15D+00  9.84D-01  2.10D+00  2.69D+00
                    CP:  2.49D+00  1.69D+00  1.46D+00
 E= -2847.29846849562     Delta-E=       -0.000267505839 Rises=F Damp=F
 DIIS: error= 2.21D-04 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2847.29846849562     IErMin=14 ErrMin= 2.21D-04
 ErrMax= 2.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 4.22D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03
 Coeff-Com:  0.149D-03-0.750D-04-0.100D-03 0.138D-02 0.450D-02-0.448D-02
 Coeff-Com: -0.404D-02 0.970D-02 0.454D-01 0.399D-01-0.638D-01-0.397D+00
 Coeff-Com: -0.890D-01 0.146D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.148D-03-0.748D-04-0.100D-03 0.138D-02 0.449D-02-0.447D-02
 Coeff:     -0.403D-02 0.968D-02 0.453D-01 0.399D-01-0.637D-01-0.396D+00
 Coeff:     -0.888D-01 0.146D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.37D-05 MaxDP=1.00D-02 DE=-2.68D-04 OVMax= 8.27D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.36D-06    CP:  8.97D-01  8.31D-02  1.87D-01  8.64D-01  7.59D-01
                    CP:  7.24D-01  1.14D+00  9.87D-01  2.13D+00  2.75D+00
                    CP:  2.72D+00  1.98D+00  2.33D+00  2.38D+00
 E= -2847.29867987103     Delta-E=       -0.000211375407 Rises=F Damp=F
 DIIS: error= 1.34D-04 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2847.29867987103     IErMin=15 ErrMin= 1.34D-04
 ErrMax= 1.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-05 BMatP= 1.29D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03
 Coeff-Com:  0.562D-03-0.841D-03-0.168D-04-0.748D-03 0.118D-02 0.708D-03
 Coeff-Com:  0.269D-02-0.645D-02-0.802D-02 0.227D-01-0.121D-01-0.111D+00
 Coeff-Com: -0.303D+00 0.501D+00 0.914D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.562D-03-0.839D-03-0.168D-04-0.747D-03 0.118D-02 0.707D-03
 Coeff:      0.268D-02-0.644D-02-0.801D-02 0.226D-01-0.121D-01-0.111D+00
 Coeff:     -0.303D+00 0.500D+00 0.914D+00
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.40D-05 MaxDP=6.76D-03 DE=-2.11D-04 OVMax= 5.57D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.97D-06    CP:  8.97D-01  8.32D-02  1.87D-01  8.64D-01  7.58D-01
                    CP:  7.22D-01  1.14D+00  9.85D-01  2.15D+00  2.82D+00
                    CP:  2.87D+00  2.18D+00  2.79D+00  3.00D+00  1.45D+00
 E= -2847.29877301298     Delta-E=       -0.000093141954 Rises=F Damp=F
 DIIS: error= 1.11D-04 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2847.29877301298     IErMin=16 ErrMin= 1.11D-04
 ErrMax= 1.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-05 BMatP= 5.23D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03
 Coeff-Com:  0.155D-03-0.290D-03 0.178D-04-0.721D-03-0.510D-03 0.140D-02
 Coeff-Com:  0.462D-02 0.433D-02 0.319D-02 0.212D-02-0.479D-01 0.128D+00
 Coeff-Com:  0.277D-01-0.576D+00 0.104D+00 0.135D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.155D-03-0.289D-03 0.178D-04-0.720D-03-0.510D-03 0.140D-02
 Coeff:      0.461D-02 0.433D-02 0.319D-02 0.212D-02-0.479D-01 0.128D+00
 Coeff:      0.277D-01-0.575D+00 0.104D+00 0.135D+01
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.29D-05 MaxDP=7.72D-03 DE=-9.31D-05 OVMax= 6.56D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.27D-05    CP:  8.97D-01  8.31D-02  1.87D-01  8.64D-01  7.57D-01
                    CP:  7.21D-01  1.13D+00  9.83D-01  2.16D+00  2.84D+00
                    CP:  2.96D+00  2.35D+00  3.00D+00  3.00D+00  2.48D+00
                    CP:  2.70D+00
 E= -2847.29884192991     Delta-E=       -0.000068916926 Rises=F Damp=F
 DIIS: error= 9.23D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2847.29884192991     IErMin=17 ErrMin= 9.23D-05
 ErrMax= 9.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-05 BMatP= 2.89D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.326D-03 0.412D-03 0.384D-04-0.228D-03-0.116D-02 0.498D-03
 Coeff-Com:  0.240D-02 0.106D-01 0.119D-01-0.184D-01-0.526D-01 0.156D+00
 Coeff-Com:  0.271D+00-0.567D+00-0.714D+00 0.614D+00 0.129D+01
 Coeff:     -0.326D-03 0.412D-03 0.384D-04-0.228D-03-0.116D-02 0.498D-03
 Coeff:      0.240D-02 0.106D-01 0.119D-01-0.184D-01-0.526D-01 0.156D+00
 Coeff:      0.271D+00-0.567D+00-0.714D+00 0.614D+00 0.129D+01
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.29D-05 MaxDP=7.67D-03 DE=-6.89D-05 OVMax= 6.25D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.23D-05    CP:  8.97D-01  8.31D-02  1.87D-01  8.64D-01  7.56D-01
                    CP:  7.20D-01  1.13D+00  9.80D-01  2.17D+00  2.87D+00
                    CP:  3.00D+00  2.53D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.01D+00
 E= -2847.29887880297     Delta-E=       -0.000036873067 Rises=F Damp=F
 DIIS: error= 2.88D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2847.29887880297     IErMin=18 ErrMin= 2.88D-05
 ErrMax= 2.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-06 BMatP= 2.40D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.299D-03 0.420D-03 0.194D-04-0.532D-04-0.315D-03-0.378D-03
 Coeff-Com:  0.322D-03 0.348D-02 0.533D-02-0.329D-02-0.165D-01 0.213D-01
 Coeff-Com:  0.881D-01-0.267D-01-0.324D+00-0.830D-01 0.391D+00 0.945D+00
 Coeff:     -0.299D-03 0.420D-03 0.194D-04-0.532D-04-0.315D-03-0.378D-03
 Coeff:      0.322D-03 0.348D-02 0.533D-02-0.329D-02-0.165D-01 0.213D-01
 Coeff:      0.881D-01-0.267D-01-0.324D+00-0.830D-01 0.391D+00 0.945D+00
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.78D-06 MaxDP=2.50D-03 DE=-3.69D-05 OVMax= 2.12D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.98D-06    CP:  8.97D-01  8.31D-02  1.87D-01  8.64D-01  7.56D-01
                    CP:  7.19D-01  1.13D+00  9.78D-01  2.17D+00  2.88D+00
                    CP:  3.00D+00  2.59D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.35D+00  1.43D+00
 E= -2847.29888264002     Delta-E=       -0.000003837045 Rises=F Damp=F
 DIIS: error= 2.30D-05 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2847.29888264002     IErMin=19 ErrMin= 2.30D-05
 ErrMax= 2.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 2.46D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-03 0.191D-03 0.148D-04-0.558D-04-0.142D-03-0.324D-03
 Coeff-Com:  0.264D-04-0.215D-03 0.205D-03 0.247D-02 0.124D-02-0.259D-02
 Coeff-Com:  0.312D-02 0.139D-01-0.654D-01-0.499D-01 0.550D-01 0.370D+00
 Coeff-Com:  0.672D+00
 Coeff:     -0.139D-03 0.191D-03 0.148D-04-0.558D-04-0.142D-03-0.324D-03
 Coeff:      0.264D-04-0.215D-03 0.205D-03 0.247D-02 0.124D-02-0.259D-02
 Coeff:      0.312D-02 0.139D-01-0.654D-01-0.499D-01 0.550D-01 0.370D+00
 Coeff:      0.672D+00
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.30D-06 MaxDP=3.20D-04 DE=-3.84D-06 OVMax= 3.61D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.21D-07    CP:  8.97D-01  8.31D-02  1.87D-01  8.64D-01  7.56D-01
                    CP:  7.19D-01  1.13D+00  9.78D-01  2.17D+00  2.88D+00
                    CP:  3.00D+00  2.60D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.40D+00  1.49D+00  1.13D+00
 E= -2847.29888315706     Delta-E=       -0.000000517040 Rises=F Damp=F
 DIIS: error= 1.40D-05 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29888315706     IErMin=20 ErrMin= 1.40D-05
 ErrMax= 1.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-07 BMatP= 2.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-05-0.345D-05 0.400D-05-0.160D-04-0.554D-04-0.123D-03
 Coeff-Com: -0.380D-04-0.992D-03-0.145D-02 0.382D-04 0.770D-02-0.238D-02
 Coeff-Com: -0.135D-01-0.192D-01 0.550D-01 0.836D-02-0.153D-01-0.175D+00
 Coeff-Com: -0.419D-02 0.116D+01
 Coeff:     -0.112D-05-0.345D-05 0.400D-05-0.160D-04-0.554D-04-0.123D-03
 Coeff:     -0.380D-04-0.992D-03-0.145D-02 0.382D-04 0.770D-02-0.238D-02
 Coeff:     -0.135D-01-0.192D-01 0.550D-01 0.836D-02-0.153D-01-0.175D+00
 Coeff:     -0.419D-02 0.116D+01
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.16D-06 MaxDP=2.10D-04 DE=-5.17D-07 OVMax= 4.17D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2847.29888345262     Delta-E=       -0.000000295558 Rises=F Damp=F
 DIIS: error= 4.90D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29888345262     IErMin=20 ErrMin= 4.90D-06
 ErrMax= 4.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 8.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.282D-05-0.591D-05 0.507D-04 0.485D-04-0.525D-04-0.119D-03
 Coeff-Com:  0.204D-03 0.481D-03-0.184D-02 0.193D-02-0.422D-03 0.762D-02
 Coeff-Com: -0.138D-01 0.116D-01-0.943D-02 0.345D-01-0.119D+00-0.304D+00
 Coeff-Com:  0.465D+00 0.927D+00
 Coeff:      0.282D-05-0.591D-05 0.507D-04 0.485D-04-0.525D-04-0.119D-03
 Coeff:      0.204D-03 0.481D-03-0.184D-02 0.193D-02-0.422D-03 0.762D-02
 Coeff:     -0.138D-01 0.116D-01-0.943D-02 0.345D-01-0.119D+00-0.304D+00
 Coeff:      0.465D+00 0.927D+00
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.52D-07 MaxDP=1.68D-04 DE=-2.96D-07 OVMax= 2.34D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.52D-07    CP:  1.00D+00
 E= -2847.29888354155     Delta-E=       -0.000000088930 Rises=F Damp=F
 DIIS: error= 3.39D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29888354155     IErMin=20 ErrMin= 3.39D-06
 ErrMax= 3.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 1.27D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.276D-05 0.305D-04 0.969D-05-0.193D-04-0.530D-04 0.284D-03
 Coeff-Com:  0.411D-03-0.698D-03-0.134D-02 0.125D-02 0.624D-02 0.392D-03
 Coeff-Com: -0.167D-01-0.830D-02 0.201D-01 0.394D-01-0.657D-01-0.197D+00
 Coeff-Com:  0.224D+00 0.998D+00
 Coeff:      0.276D-05 0.305D-04 0.969D-05-0.193D-04-0.530D-04 0.284D-03
 Coeff:      0.411D-03-0.698D-03-0.134D-02 0.125D-02 0.624D-02 0.392D-03
 Coeff:     -0.167D-01-0.830D-02 0.201D-01 0.394D-01-0.657D-01-0.197D+00
 Coeff:      0.224D+00 0.998D+00
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.20D-07 MaxDP=8.02D-05 DE=-8.89D-08 OVMax= 1.88D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.80D-07    CP:  1.00D+00  1.42D+00
 E= -2847.29888357193     Delta-E=       -0.000000030381 Rises=F Damp=F
 DIIS: error= 2.14D-06 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29888357193     IErMin=20 ErrMin= 2.14D-06
 ErrMax= 2.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-09 BMatP= 2.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.301D-05 0.520D-05 0.215D-05-0.477D-05 0.405D-04 0.598D-04
 Coeff-Com:  0.314D-03-0.127D-02 0.229D-03-0.589D-03 0.470D-02-0.721D-02
 Coeff-Com:  0.237D-02-0.579D-02 0.395D-01 0.544D-01-0.214D+00-0.205D+00
 Coeff-Com:  0.311D+00 0.102D+01
 Coeff:      0.301D-05 0.520D-05 0.215D-05-0.477D-05 0.405D-04 0.598D-04
 Coeff:      0.314D-03-0.127D-02 0.229D-03-0.589D-03 0.470D-02-0.721D-02
 Coeff:      0.237D-02-0.579D-02 0.395D-01 0.544D-01-0.214D+00-0.205D+00
 Coeff:      0.311D+00 0.102D+01
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.29D-07 MaxDP=6.69D-05 DE=-3.04D-08 OVMax= 1.43D-04

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.07D-07    CP:  1.00D+00  1.74D+00  1.68D+00
 E= -2847.29888358594     Delta-E=       -0.000000014010 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29888358594     IErMin=20 ErrMin= 1.22D-06
 ErrMax= 1.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 6.16D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.382D-05-0.566D-06 0.174D-05-0.472D-04-0.454D-04 0.158D-03
 Coeff-Com:  0.745D-04-0.264D-03-0.128D-02 0.607D-03 0.367D-02 0.184D-02
 Coeff-Com: -0.599D-02-0.755D-02 0.197D-01 0.215D-01-0.850D-01-0.192D+00
 Coeff-Com:  0.150D+00 0.110D+01
 Coeff:      0.382D-05-0.566D-06 0.174D-05-0.472D-04-0.454D-04 0.158D-03
 Coeff:      0.745D-04-0.264D-03-0.128D-02 0.607D-03 0.367D-02 0.184D-02
 Coeff:     -0.599D-02-0.755D-02 0.197D-01 0.215D-01-0.850D-01-0.192D+00
 Coeff:      0.150D+00 0.110D+01
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.76D-07 MaxDP=4.55D-05 DE=-1.40D-08 OVMax= 5.95D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.09D-08    CP:  1.00D+00  1.89D+00  1.98D+00  1.77D+00
 E= -2847.29888359068     Delta-E=       -0.000000004737 Rises=F Damp=F
 DIIS: error= 7.15D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29888359068     IErMin=20 ErrMin= 7.15D-07
 ErrMax= 7.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-10 BMatP= 1.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-05 0.986D-06-0.564D-05 0.146D-04-0.406D-04 0.379D-03
 Coeff-Com:  0.317D-04 0.355D-03-0.233D-02 0.191D-02 0.460D-04 0.333D-02
 Coeff-Com: -0.146D-01-0.178D-01 0.859D-01 0.688D-01-0.155D+00-0.417D+00
 Coeff-Com:  0.189D+00 0.126D+01
 Coeff:      0.137D-05 0.986D-06-0.564D-05 0.146D-04-0.406D-04 0.379D-03
 Coeff:      0.317D-04 0.355D-03-0.233D-02 0.191D-02 0.460D-04 0.333D-02
 Coeff:     -0.146D-01-0.178D-01 0.859D-01 0.688D-01-0.155D+00-0.417D+00
 Coeff:      0.189D+00 0.126D+01
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.46D-07 MaxDP=4.24D-05 DE=-4.74D-09 OVMax= 5.04D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.01D-08    CP:  1.00D+00  1.97D+00  2.15D+00  2.60D+00  2.08D+00
 E= -2847.29888359351     Delta-E=       -0.000000002834 Rises=F Damp=F
 DIIS: error= 4.04D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29888359351     IErMin=20 ErrMin= 4.04D-07
 ErrMax= 4.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-10 BMatP= 8.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.283D-05 0.264D-04 0.432D-04-0.624D-04 0.311D-05-0.462D-04
 Coeff-Com:  0.473D-03-0.271D-04-0.122D-02-0.488D-03 0.171D-02-0.180D-03
 Coeff-Com: -0.854D-02 0.148D-01 0.549D-01 0.257D-01-0.159D+00-0.394D+00
 Coeff-Com:  0.297D+00 0.117D+01
 Coeff:     -0.283D-05 0.264D-04 0.432D-04-0.624D-04 0.311D-05-0.462D-04
 Coeff:      0.473D-03-0.271D-04-0.122D-02-0.488D-03 0.171D-02-0.180D-03
 Coeff:     -0.854D-02 0.148D-01 0.549D-01 0.257D-01-0.159D+00-0.394D+00
 Coeff:      0.297D+00 0.117D+01
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.62D-08 MaxDP=2.90D-05 DE=-2.83D-09 OVMax= 3.31D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.82D-08    CP:  1.00D+00  2.00D+00  2.26D+00  3.00D+00  2.89D+00
                    CP:  1.61D+00
 E= -2847.29888359432     Delta-E=       -0.000000000811 Rises=F Damp=F
 DIIS: error= 1.86D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29888359432     IErMin=20 ErrMin= 1.86D-07
 ErrMax= 1.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 4.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.827D-05-0.404D-05-0.300D-04-0.102D-03-0.106D-03-0.196D-03
 Coeff-Com:  0.109D-02-0.230D-03 0.136D-03-0.223D-02 0.300D-02 0.455D-02
 Coeff-Com: -0.245D-01-0.113D-01 0.495D-01 0.130D+00-0.113D+00-0.464D+00
 Coeff-Com:  0.188D+00 0.124D+01
 Coeff:      0.827D-05-0.404D-05-0.300D-04-0.102D-03-0.106D-03-0.196D-03
 Coeff:      0.109D-02-0.230D-03 0.136D-03-0.223D-02 0.300D-02 0.455D-02
 Coeff:     -0.245D-01-0.113D-01 0.495D-01 0.130D+00-0.113D+00-0.464D+00
 Coeff:      0.188D+00 0.124D+01
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.03D-08 MaxDP=1.84D-05 DE=-8.11D-10 OVMax= 2.17D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  3.06D-08    CP:  1.00D+00  2.02D+00  2.35D+00  3.00D+00  3.00D+00
                    CP:  2.11D+00  2.23D+00
 E= -2847.29888359469     Delta-E=       -0.000000000367 Rises=F Damp=F
 DIIS: error= 6.55D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29888359469     IErMin=20 ErrMin= 6.55D-08
 ErrMax= 6.55D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-11 BMatP= 1.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.405D-05-0.409D-06-0.274D-04-0.517D-04-0.114D-03 0.309D-03
 Coeff-Com:  0.254D-03-0.697D-04-0.798D-03 0.726D-03 0.207D-02-0.101D-01
 Coeff-Com: -0.122D-01 0.140D-01 0.654D-01 0.285D-01-0.201D+00-0.144D+00
 Coeff-Com:  0.390D+00 0.867D+00
 Coeff:     -0.405D-05-0.409D-06-0.274D-04-0.517D-04-0.114D-03 0.309D-03
 Coeff:      0.254D-03-0.697D-04-0.798D-03 0.726D-03 0.207D-02-0.101D-01
 Coeff:     -0.122D-01 0.140D-01 0.654D-01 0.285D-01-0.201D+00-0.144D+00
 Coeff:      0.390D+00 0.867D+00
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.74D-08 MaxDP=5.14D-06 DE=-3.67D-10 OVMax= 6.44D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  5.78D-09    CP:  1.00D+00  2.02D+00  2.36D+00  3.00D+00  3.00D+00
                    CP:  2.29D+00  2.59D+00  1.28D+00
 E= -2847.29888359470     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 3.52D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29888359470     IErMin=20 ErrMin= 3.52D-08
 ErrMax= 3.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-12 BMatP= 2.93D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-05 0.109D-04 0.156D-04 0.124D-04-0.154D-03 0.105D-03
 Coeff-Com: -0.896D-04 0.299D-03-0.161D-03-0.192D-03 0.107D-02-0.229D-02
 Coeff-Com: -0.372D-02-0.262D-02 0.305D-01 0.254D-01-0.835D-01-0.129D+00
 Coeff-Com:  0.244D+00 0.921D+00
 Coeff:      0.113D-05 0.109D-04 0.156D-04 0.124D-04-0.154D-03 0.105D-03
 Coeff:     -0.896D-04 0.299D-03-0.161D-03-0.192D-03 0.107D-02-0.229D-02
 Coeff:     -0.372D-02-0.262D-02 0.305D-01 0.254D-01-0.835D-01-0.129D+00
 Coeff:      0.244D+00 0.921D+00
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.37D-09 MaxDP=1.66D-06 DE=-1.64D-11 OVMax= 2.09D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  2.93D-09    CP:  1.00D+00  2.02D+00  2.36D+00  3.00D+00  3.00D+00
                    CP:  2.36D+00  2.71D+00  1.37D+00  1.42D+00
 E= -2847.29888359462     Delta-E=        0.000000000080 Rises=F Damp=F
 DIIS: error= 2.97D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2847.29888359470     IErMin=20 ErrMin= 2.97D-08
 ErrMax= 2.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-12 BMatP= 5.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.964D-05 0.185D-04 0.305D-04-0.121D-03-0.135D-04 0.393D-04
 Coeff-Com:  0.207D-03-0.378D-03-0.591D-03 0.314D-02 0.265D-02-0.524D-02
 Coeff-Com: -0.171D-01 0.979D-03 0.592D-01 0.123D-01-0.127D+00-0.151D+00
 Coeff-Com:  0.181D+00 0.104D+01
 Coeff:      0.964D-05 0.185D-04 0.305D-04-0.121D-03-0.135D-04 0.393D-04
 Coeff:      0.207D-03-0.378D-03-0.591D-03 0.314D-02 0.265D-02-0.524D-02
 Coeff:     -0.171D-01 0.979D-03 0.592D-01 0.123D-01-0.127D+00-0.151D+00
 Coeff:      0.181D+00 0.104D+01
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.13D-09 MaxDP=8.10D-07 DE= 8.00D-11 OVMax= 9.51D-07

 Error on total polarization charges =  0.00516
 SCF Done:  E(UwB97XD) =  -2847.29888359     A.U. after   30 cycles
            NFock= 30  Conv=0.31D-08     -V/T= 2.0302
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.763706636469D+03 PE=-2.194026738721D+04 EE= 8.721764653986D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Apr 23 12:39:05 2020, MaxMem= 16106127360 cpu:           25699.8 elap:            1111.3

## Split Here ##
 (Enter /mnt/data/applications/G16/g16/l502.exe)
 Two-electron integral symmetry not used.
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 16106127360 LenX= 16104987337 LenY= 16104428581
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FMM levels:  10  Number of levels for PrismC:   9
 Inv3:  Mode=1 IEnd=    71092272.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.11D-15 for    567.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.73D-15 for   3170   2132.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.89D-15 for    567.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.18D-15 for   3924   3547.
 E= -2811.86856803339    
 DIIS: error= 9.35D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2811.86856803339     IErMin= 1 ErrMin= 9.35D-02
 ErrMax= 9.35D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D+01 BMatP= 5.67D+01
 IDIUse=3 WtCom= 6.50D-02 WtEn= 9.35D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.146 Goal=   None    Shift=    0.000
 Gap=    -0.928 Goal=   None    Shift=    0.000
 GapD=   -0.928 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=4.44D-02 MaxDP=5.28D+00              OVMax= 9.92D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.55D-03    CP:  9.96D-01
 E= -2822.47602029900     Delta-E=      -10.607452265605 Rises=F Damp=T
 DIIS: error= 6.89D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2822.47602029900     IErMin= 2 ErrMin= 6.89D-02
 ErrMax= 6.89D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D+01 BMatP= 5.67D+01
 IDIUse=3 WtCom= 3.11D-01 WtEn= 6.89D-01
 Coeff-Com: -0.129D+01 0.229D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.403D+00 0.140D+01
 Gap=     0.094 Goal=   None    Shift=    0.000
 Gap=    -0.105 Goal=   None    Shift=    0.000
 RMSDP=1.09D-02 MaxDP=1.06D+00 DE=-1.06D+01 OVMax= 9.37D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.01D-02    CP:  8.92D-01  1.68D+00
 E= -2825.15478362060     Delta-E=       -2.678763321606 Rises=F Damp=F
 DIIS: error= 6.63D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2825.15478362060     IErMin= 3 ErrMin= 6.63D-02
 ErrMax= 6.63D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D+01 BMatP= 2.50D+01
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.401D+00 0.204D-01 0.579D+00
 Coeff:      0.401D+00 0.204D-01 0.579D+00
 Gap=     0.026 Goal=   None    Shift=    0.000
 Gap=    -0.385 Goal=   None    Shift=    0.000
 RMSDP=1.24D-02 MaxDP=1.38D+00 DE=-2.68D+00 OVMax= 9.99D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.94D-03    CP:  8.99D-01  1.30D-01  2.63D-01
 E= -2845.35968453869     Delta-E=      -20.204900918083 Rises=F Damp=F
 DIIS: error= 3.31D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2845.35968453869     IErMin= 4 ErrMin= 3.31D-02
 ErrMax= 3.31D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D+00 BMatP= 2.50D+01
 IDIUse=3 WtCom= 6.69D-01 WtEn= 3.31D-01
 EnCoef did   100 forward-backward iterations
 Coeff-Com: -0.345D+00 0.743D+00 0.530D-01 0.548D+00
 Coeff-En:   0.106D+00 0.169D-02 0.000D+00 0.892D+00
 Coeff:     -0.196D+00 0.498D+00 0.355D-01 0.662D+00
 Gap=     0.503 Goal=   None    Shift=    0.000
 Gap=     0.120 Goal=   None    Shift=    0.000
 RMSDP=2.11D-03 MaxDP=2.71D-01 DE=-2.02D+01 OVMax= 7.21D-01

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.02D-03    CP:  8.97D-01  9.11D-02  2.44D-01  8.89D-01
 E= -2846.13749923797     Delta-E=       -0.777814699290 Rises=F Damp=F
 DIIS: error= 2.69D-02 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2846.13749923797     IErMin= 5 ErrMin= 2.69D-02
 ErrMax= 2.69D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D+00 BMatP= 7.38D+00
 IDIUse=3 WtCom= 7.31D-01 WtEn= 2.69D-01
 EnCoef did     3 forward-backward iterations
 Coeff-Com: -0.483D+00 0.848D+00-0.301D-01 0.113D+00 0.553D+00
 Coeff-En:   0.547D-01 0.000D+00 0.000D+00 0.185D+00 0.760D+00
 Coeff:     -0.338D+00 0.619D+00-0.220D-01 0.132D+00 0.608D+00
 Gap=     0.408 Goal=   None    Shift=    0.000
 Gap=     0.147 Goal=   None    Shift=    0.000
 RMSDP=1.05D-03 MaxDP=1.21D-01 DE=-7.78D-01 OVMax= 1.32D-01

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.40D-04    CP:  8.97D-01  9.06D-02  2.37D-01  9.06D-01  6.90D-01
 E= -2846.66843552222     Delta-E=       -0.530936284242 Rises=F Damp=F
 DIIS: error= 2.32D-02 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2846.66843552222     IErMin= 6 ErrMin= 2.32D-02
 ErrMax= 2.32D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D+00 BMatP= 5.27D+00
 IDIUse=3 WtCom= 7.68D-01 WtEn= 2.32D-01
 Coeff-Com: -0.377D+00 0.659D+00-0.209D-01-0.298D+00 0.110D+00 0.926D+00
 Coeff-En:   0.325D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.968D+00
 Coeff:     -0.282D+00 0.506D+00-0.161D-01-0.229D+00 0.848D-01 0.936D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.253 Goal=   None    Shift=    0.000
 RMSDP=4.75D-04 MaxDP=6.73D-02 DE=-5.31D-01 OVMax= 7.26D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.28D-04    CP:  8.97D-01  9.20D-02  2.30D-01  9.14D-01  7.08D-01
                    CP:  7.78D-01
 E= -2846.84279367048     Delta-E=       -0.174358148266 Rises=F Damp=F
 DIIS: error= 2.17D-02 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2846.84279367048     IErMin= 7 ErrMin= 2.17D-02
 ErrMax= 2.17D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D+00 BMatP= 2.82D+00
 IDIUse=3 WtCom= 7.83D-01 WtEn= 2.17D-01
 Coeff-Com: -0.585D-01 0.167D+00 0.179D-01-0.570D+00-0.684D+00 0.369D+00
 Coeff-Com:  0.176D+01
 Coeff-En:   0.198D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.980D+00
 Coeff:     -0.415D-01 0.131D+00 0.141D-01-0.446D+00-0.535D+00 0.289D+00
 Coeff:      0.159D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.86D-04 MaxDP=1.14D-01 DE=-1.74D-01 OVMax= 1.49D-01

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.11D-04    CP:  8.97D-01  8.88D-02  2.13D-01  8.96D-01  6.56D-01
                    CP:  1.24D+00  1.28D+00
 E= -2847.17212265207     Delta-E=       -0.329328981592 Rises=F Damp=F
 DIIS: error= 9.15D-03 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2847.17212265207     IErMin= 8 ErrMin= 9.15D-03
 ErrMax= 9.15D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-01 BMatP= 2.10D+00
 IDIUse=3 WtCom= 9.08D-01 WtEn= 9.15D-02
 Coeff-Com:  0.570D-01-0.457D-01 0.944D-02-0.114D+00-0.833D-01-0.496D+00
 Coeff-Com:  0.523D+00 0.115D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.517D-01-0.415D-01 0.858D-02-0.104D+00-0.757D-01-0.451D+00
 Coeff:      0.475D+00 0.114D+01
 Gap=     0.361 Goal=   None    Shift=    0.000
 Gap=     0.263 Goal=   None    Shift=    0.000
 RMSDP=4.38D-04 MaxDP=9.20D-02 DE=-3.29D-01 OVMax= 1.30D-01

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.69D-04    CP:  8.98D-01  8.90D-02  2.08D-01  8.85D-01  6.63D-01
                    CP:  1.07D+00  1.67D+00  1.10D+00
 E= -2847.25567258381     Delta-E=       -0.083549931738 Rises=F Damp=F
 DIIS: error= 3.50D-03 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2847.25567258381     IErMin= 9 ErrMin= 3.50D-03
 ErrMax= 3.50D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-01 BMatP= 4.57D-01
 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.50D-02
 Coeff-Com:  0.360D-01-0.433D-01-0.145D-03 0.668D-01 0.174D+00-0.312D+00
 Coeff-Com: -0.223D+00 0.582D+00 0.720D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.347D-01-0.418D-01-0.140D-03 0.645D-01 0.167D+00-0.301D+00
 Coeff:     -0.215D+00 0.562D+00 0.730D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=3.36D-04 MaxDP=8.71D-02 DE=-8.35D-02 OVMax= 7.84D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.53D-04    CP:  8.99D-01  8.77D-02  2.06D-01  8.83D-01  6.48D-01
                    CP:  9.61D-01  1.60D+00  1.47D+00  1.10D+00
 E= -2847.28145005028     Delta-E=       -0.025777466468 Rises=F Damp=F
 DIIS: error= 3.66D-03 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2847.28145005028     IErMin= 9 ErrMin= 3.50D-03
 ErrMax= 3.66D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-02 BMatP= 1.03D-01
 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.50D-02
 Coeff-Com: -0.342D-02 0.638D-02-0.164D-02 0.248D-01 0.747D-01-0.388D-01
 Coeff-Com: -0.473D-01 0.940D-01 0.272D+00 0.620D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.330D-02 0.615D-02-0.159D-02 0.240D-01 0.720D-01-0.374D-01
 Coeff:     -0.457D-01 0.907D-01 0.262D+00 0.633D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=1.44D-04 MaxDP=2.00D-02 DE=-2.58D-02 OVMax= 2.96D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.82D-05    CP:  8.99D-01  8.67D-02  2.08D-01  8.83D-01  6.51D-01
                    CP:  9.11D-01  1.45D+00  1.37D+00  1.20D+00  1.07D+00
 E= -2847.29245907818     Delta-E=       -0.011009027898 Rises=F Damp=F
 DIIS: error= 1.42D-03 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2847.29245907818     IErMin=11 ErrMin= 1.42D-03
 ErrMax= 1.42D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-03 BMatP= 5.75D-02
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02
 Coeff-Com: -0.115D-01 0.171D-01-0.240D-03 0.387D-02 0.128D-01 0.110D-01
 Coeff-Com:  0.429D-01-0.309D-01-0.640D-02 0.150D+00 0.811D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.114D-01 0.169D-01-0.237D-03 0.382D-02 0.126D-01 0.109D-01
 Coeff:      0.423D-01-0.305D-01-0.631D-02 0.148D+00 0.814D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.07D-04 MaxDP=1.76D-02 DE=-1.10D-02 OVMax= 2.60D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.81D-05    CP:  8.99D-01  8.66D-02  2.10D-01  8.83D-01  6.45D-01
                    CP:  8.78D-01  1.39D+00  1.32D+00  1.25D+00  1.28D+00
                    CP:  1.57D+00
 E= -2847.29625140554     Delta-E=       -0.003792327358 Rises=F Damp=F
 DIIS: error= 7.07D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2847.29625140554     IErMin=12 ErrMin= 7.07D-04
 ErrMax= 7.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-03 BMatP= 8.69D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.07D-03
 Coeff-Com: -0.893D-02 0.125D-01 0.909D-03 0.726D-02-0.181D-02-0.159D-01
 Coeff-Com:  0.651D-02-0.379D-01-0.927D-01-0.271D+00 0.896D-01 0.131D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.887D-02 0.124D-01 0.902D-03 0.721D-02-0.180D-02-0.158D-01
 Coeff:      0.647D-02-0.376D-01-0.921D-01-0.269D+00 0.890D-01 0.131D+01
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.50D-04 MaxDP=2.77D-02 DE=-3.79D-03 OVMax= 5.24D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.13D-05    CP:  8.99D-01  8.68D-02  2.12D-01  8.82D-01  6.34D-01
                    CP:  8.19D-01  1.31D+00  1.28D+00  1.34D+00  1.54D+00
                    CP:  2.50D+00  2.05D+00
 E= -2847.29911242499     Delta-E=       -0.002861019451 Rises=F Damp=F
 DIIS: error= 4.39D-04 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2847.29911242499     IErMin=13 ErrMin= 4.39D-04
 ErrMax= 4.39D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-04 BMatP= 1.80D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03
 Coeff-Com: -0.508D-02 0.731D-02 0.190D-03 0.812D-02 0.724D-02-0.171D-01
 Coeff-Com: -0.255D-01 0.366D-02-0.141D-02-0.467D-01-0.212D+00 0.329D+00
 Coeff-Com:  0.952D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.505D-02 0.728D-02 0.189D-03 0.809D-02 0.720D-02-0.171D-01
 Coeff:     -0.254D-01 0.364D-02-0.140D-02-0.464D-01-0.211D+00 0.328D+00
 Coeff:      0.952D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.71D-05 MaxDP=8.77D-03 DE=-2.86D-03 OVMax= 2.17D-02

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.63D-05    CP:  8.99D-01  8.70D-02  2.12D-01  8.82D-01  6.29D-01
                    CP:  8.02D-01  1.29D+00  1.27D+00  1.36D+00  1.62D+00
                    CP:  2.84D+00  2.62D+00  1.38D+00
 E= -2847.29962921642     Delta-E=       -0.000516791437 Rises=F Damp=F
 DIIS: error= 3.70D-04 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2847.29962921642     IErMin=14 ErrMin= 3.70D-04
 ErrMax= 3.70D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-04 BMatP= 5.94D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.70D-03
 Coeff-Com: -0.107D-02 0.163D-02-0.133D-03 0.324D-02 0.373D-02-0.256D-02
 Coeff-Com: -0.146D-01 0.810D-02 0.285D-01 0.114D+00-0.578D-01-0.374D+00
 Coeff-Com:  0.360D+00 0.931D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.107D-02 0.162D-02-0.133D-03 0.323D-02 0.372D-02-0.255D-02
 Coeff:     -0.146D-01 0.807D-02 0.284D-01 0.114D+00-0.576D-01-0.373D+00
 Coeff:      0.358D+00 0.931D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.95D-05 MaxDP=5.63D-03 DE=-5.17D-04 OVMax= 1.24D-02

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.07D-05    CP:  8.99D-01  8.70D-02  2.12D-01  8.82D-01  6.25D-01
                    CP:  7.99D-01  1.30D+00  1.28D+00  1.37D+00  1.65D+00
                    CP:  2.96D+00  2.88D+00  1.74D+00  1.37D+00
 E= -2847.29984680396     Delta-E=       -0.000217587536 Rises=F Damp=F
 DIIS: error= 1.35D-04 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2847.29984680396     IErMin=15 ErrMin= 1.35D-04
 ErrMax= 1.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-05 BMatP= 4.37D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03
 Coeff-Com:  0.101D-03-0.112D-03-0.893D-04-0.699D-03-0.109D-02 0.326D-02
 Coeff-Com:  0.247D-02-0.419D-03 0.735D-02 0.622D-01 0.220D-01-0.245D+00
 Coeff-Com: -0.874D-01 0.370D+00 0.867D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.101D-03-0.112D-03-0.892D-04-0.698D-03-0.109D-02 0.326D-02
 Coeff:      0.247D-02-0.419D-03 0.734D-02 0.621D-01 0.220D-01-0.245D+00
 Coeff:     -0.872D-01 0.370D+00 0.867D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.07D-05 MaxDP=4.78D-03 DE=-2.18D-04 OVMax= 7.66D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.80D-06    CP:  8.99D-01  8.71D-02  2.13D-01  8.82D-01  6.23D-01
                    CP:  7.95D-01  1.29D+00  1.27D+00  1.37D+00  1.68D+00
                    CP:  3.00D+00  3.00D+00  1.95D+00  1.81D+00  1.44D+00
 E= -2847.29991752515     Delta-E=       -0.000070721191 Rises=F Damp=F
 DIIS: error= 9.94D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2847.29991752515     IErMin=16 ErrMin= 9.94D-05
 ErrMax= 9.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 4.47D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.241D-03-0.347D-03-0.190D-04-0.715D-03-0.422D-03 0.703D-03
 Coeff-Com:  0.359D-02-0.180D-02-0.382D-02-0.847D-02 0.466D-02 0.237D-01
 Coeff-Com: -0.759D-01-0.104D+00 0.201D+00 0.963D+00
 Coeff:      0.241D-03-0.347D-03-0.190D-04-0.715D-03-0.422D-03 0.703D-03
 Coeff:      0.359D-02-0.180D-02-0.382D-02-0.847D-02 0.466D-02 0.237D-01
 Coeff:     -0.759D-01-0.104D+00 0.201D+00 0.963D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.14D-05 MaxDP=3.50D-03 DE=-7.07D-05 OVMax= 3.07D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.01D-06    CP:  8.99D-01  8.71D-02  2.13D-01  8.82D-01  6.22D-01
                    CP:  7.92D-01  1.29D+00  1.27D+00  1.37D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  2.04D+00  2.08D+00  1.99D+00
                    CP:  1.69D+00
 E= -2847.29994798626     Delta-E=       -0.000030461104 Rises=F Damp=F
 DIIS: error= 7.98D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2847.29994798626     IErMin=17 ErrMin= 7.98D-05
 ErrMax= 7.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-06 BMatP= 1.71D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-03-0.250D-03 0.390D-04 0.161D-04 0.780D-03-0.138D-02
 Coeff-Com: -0.172D-03 0.483D-05-0.384D-02-0.364D-01-0.864D-02 0.144D+00
 Coeff-Com:  0.254D-01-0.224D+00-0.474D+00 0.107D+00 0.147D+01
 Coeff:      0.145D-03-0.250D-03 0.390D-04 0.161D-04 0.780D-03-0.138D-02
 Coeff:     -0.172D-03 0.483D-05-0.384D-02-0.364D-01-0.864D-02 0.144D+00
 Coeff:      0.254D-01-0.224D+00-0.474D+00 0.107D+00 0.147D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.48D-05 MaxDP=5.03D-03 DE=-3.05D-05 OVMax= 4.02D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.11D-06    CP:  8.99D-01  8.71D-02  2.13D-01  8.82D-01  6.22D-01
                    CP:  7.90D-01  1.29D+00  1.27D+00  1.38D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  2.13D+00  2.47D+00  2.79D+00
                    CP:  2.53D+00  2.08D+00
 E= -2847.29997729579     Delta-E=       -0.000029309536 Rises=F Damp=F
 DIIS: error= 4.79D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2847.29997729579     IErMin=18 ErrMin= 4.79D-05
 ErrMax= 4.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-06 BMatP= 8.78D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.993D-04 0.145D-03 0.170D-04 0.229D-03 0.397D-03-0.472D-03
 Coeff-Com: -0.195D-02 0.202D-02 0.266D-02-0.478D-02-0.699D-02 0.220D-01
 Coeff-Com:  0.557D-01 0.248D-01-0.281D+00-0.634D+00 0.494D+00 0.133D+01
 Coeff:     -0.993D-04 0.145D-03 0.170D-04 0.229D-03 0.397D-03-0.472D-03
 Coeff:     -0.195D-02 0.202D-02 0.266D-02-0.478D-02-0.699D-02 0.220D-01
 Coeff:      0.557D-01 0.248D-01-0.281D+00-0.634D+00 0.494D+00 0.133D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.38D-05 MaxDP=4.70D-03 DE=-2.93D-05 OVMax= 4.05D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.64D-06    CP:  8.99D-01  8.71D-02  2.13D-01  8.82D-01  6.21D-01
                    CP:  7.89D-01  1.28D+00  1.27D+00  1.37D+00  1.70D+00
                    CP:  3.00D+00  3.00D+00  2.20D+00  2.82D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.07D+00
 E= -2847.29999139069     Delta-E=       -0.000014094898 Rises=F Damp=F
 DIIS: error= 1.69D-05 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2847.29999139069     IErMin=19 ErrMin= 1.69D-05
 ErrMax= 1.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-07 BMatP= 4.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.311D-04 0.434D-04-0.286D-06 0.389D-04-0.592D-04-0.343D-04
 Coeff-Com: -0.274D-03 0.670D-03 0.210D-02 0.830D-02 0.155D-02-0.300D-01
 Coeff-Com: -0.811D-03 0.490D-01 0.552D-01-0.103D+00-0.243D+00 0.183D+00
 Coeff-Com:  0.108D+01
 Coeff:     -0.311D-04 0.434D-04-0.286D-06 0.389D-04-0.592D-04-0.343D-04
 Coeff:     -0.274D-03 0.670D-03 0.210D-02 0.830D-02 0.155D-02-0.300D-01
 Coeff:     -0.811D-03 0.490D-01 0.552D-01-0.103D+00-0.243D+00 0.183D+00
 Coeff:      0.108D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.50D-06 MaxDP=1.49D-03 DE=-1.41D-05 OVMax= 1.29D-03

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.53D-06    CP:  8.99D-01  8.71D-02  2.13D-01  8.82D-01  6.21D-01
                    CP:  7.89D-01  1.28D+00  1.27D+00  1.37D+00  1.70D+00
                    CP:  3.00D+00  3.00D+00  2.22D+00  2.93D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.51D+00  1.49D+00
 E= -2847.29999314322     Delta-E=       -0.000001752527 Rises=F Damp=F
 DIIS: error= 7.38D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29999314322     IErMin=20 ErrMin= 7.38D-06
 ErrMax= 7.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 7.25D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.828D-05 0.110D-04-0.235D-05-0.542D-04-0.129D-03 0.310D-04
 Coeff-Com:  0.389D-03-0.223D-03 0.129D-03 0.348D-02 0.151D-02-0.158D-01
 Coeff-Com: -0.102D-01 0.106D-01 0.820D-01 0.113D+00-0.196D+00-0.242D+00
 Coeff-Com:  0.291D+00 0.961D+00
 Coeff:     -0.828D-05 0.110D-04-0.235D-05-0.542D-04-0.129D-03 0.310D-04
 Coeff:      0.389D-03-0.223D-03 0.129D-03 0.348D-02 0.151D-02-0.158D-01
 Coeff:     -0.102D-01 0.106D-01 0.820D-01 0.113D+00-0.196D+00-0.242D+00
 Coeff:      0.291D+00 0.961D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.79D-06 MaxDP=5.34D-04 DE=-1.75D-06 OVMax= 4.46D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2847.29999350122     Delta-E=       -0.000000358003 Rises=F Damp=F
 DIIS: error= 4.94D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29999350122     IErMin=20 ErrMin= 4.94D-06
 ErrMax= 4.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-08 BMatP= 1.84D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.603D-07-0.153D-05-0.281D-04-0.366D-04 0.835D-04 0.175D-03
 Coeff-Com: -0.385D-03-0.589D-03-0.123D-02 0.134D-02 0.192D-02-0.248D-02
 Coeff-Com: -0.995D-02 0.136D-01 0.606D-01-0.765D-03-0.117D+00-0.231D+00
 Coeff-Com:  0.373D+00 0.912D+00
 Coeff:      0.603D-07-0.153D-05-0.281D-04-0.366D-04 0.835D-04 0.175D-03
 Coeff:     -0.385D-03-0.589D-03-0.123D-02 0.134D-02 0.192D-02-0.248D-02
 Coeff:     -0.995D-02 0.136D-01 0.606D-01-0.765D-03-0.117D+00-0.231D+00
 Coeff:      0.373D+00 0.912D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.62D-07 MaxDP=2.06D-04 DE=-3.58D-07 OVMax= 2.98D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.62D-07    CP:  1.00D+00
 E= -2847.29999361814     Delta-E=       -0.000000116919 Rises=F Damp=F
 DIIS: error= 3.46D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29999361814     IErMin=20 ErrMin= 3.46D-06
 ErrMax= 3.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-08 BMatP= 8.41D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-06 0.584D-05 0.139D-04 0.492D-04-0.460D-04-0.174D-03
 Coeff-Com: -0.386D-03-0.193D-02 0.802D-03 0.607D-02 0.130D-02-0.974D-02
 Coeff-Com: -0.171D-01-0.525D-02 0.534D-01 0.213D-01-0.173D+00-0.105D+00
 Coeff-Com:  0.298D+00 0.932D+00
 Coeff:     -0.153D-06 0.584D-05 0.139D-04 0.492D-04-0.460D-04-0.174D-03
 Coeff:     -0.386D-03-0.193D-02 0.802D-03 0.607D-02 0.130D-02-0.974D-02
 Coeff:     -0.171D-01-0.525D-02 0.534D-01 0.213D-01-0.173D+00-0.105D+00
 Coeff:      0.298D+00 0.932D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.21D-07 MaxDP=1.51D-04 DE=-1.17D-07 OVMax= 1.99D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.98D-07    CP:  1.00D+00  1.56D+00
 E= -2847.29999366712     Delta-E=       -0.000000048978 Rises=F Damp=F
 DIIS: error= 2.37D-06 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29999366712     IErMin=20 ErrMin= 2.37D-06
 ErrMax= 2.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 2.84D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-04 0.201D-04-0.570D-05-0.101D-03 0.119D-03 0.178D-03
 Coeff-Com:  0.141D-03-0.137D-03 0.276D-03 0.932D-03 0.182D-02-0.844D-02
 Coeff-Com: -0.269D-01 0.105D-01 0.546D-01 0.723D-01-0.190D+00-0.373D+00
 Coeff-Com:  0.223D+00 0.123D+01
 Coeff:      0.167D-04 0.201D-04-0.570D-05-0.101D-03 0.119D-03 0.178D-03
 Coeff:      0.141D-03-0.137D-03 0.276D-03 0.932D-03 0.182D-02-0.844D-02
 Coeff:     -0.269D-01 0.105D-01 0.546D-01 0.723D-01-0.190D+00-0.373D+00
 Coeff:      0.223D+00 0.123D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.86D-07 MaxDP=1.74D-04 DE=-4.90D-08 OVMax= 1.80D-04

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.63D-07    CP:  1.00D+00  2.02D+00  2.15D+00
 E= -2847.29999369837     Delta-E=       -0.000000031252 Rises=F Damp=F
 DIIS: error= 1.35D-06 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29999369837     IErMin=20 ErrMin= 1.35D-06
 ErrMax= 1.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-09 BMatP= 1.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-05-0.383D-04 0.529D-05 0.134D-03 0.217D-03 0.832D-03
 Coeff-Com: -0.717D-03-0.233D-02-0.162D-03 0.443D-02 0.490D-02-0.220D-02
 Coeff-Com: -0.179D-01-0.302D-03 0.805D-01-0.707D-02-0.174D+00-0.324D+00
 Coeff-Com:  0.338D+00 0.110D+01
 Coeff:      0.144D-05-0.383D-04 0.529D-05 0.134D-03 0.217D-03 0.832D-03
 Coeff:     -0.717D-03-0.233D-02-0.162D-03 0.443D-02 0.490D-02-0.220D-02
 Coeff:     -0.179D-01-0.302D-03 0.805D-01-0.707D-02-0.174D+00-0.324D+00
 Coeff:      0.338D+00 0.110D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.05D-07 MaxDP=1.23D-04 DE=-3.13D-08 OVMax= 1.02D-04

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  8.80D-08    CP:  1.00D+00  2.26D+00  3.00D+00  1.64D+00
 E= -2847.29999371059     Delta-E=       -0.000000012222 Rises=F Damp=F
 DIIS: error= 7.99D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29999371059     IErMin=20 ErrMin= 7.99D-07
 ErrMax= 7.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 5.43D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.223D-04 0.213D-04 0.110D-04 0.207D-04 0.277D-03-0.372D-03
 Coeff-Com: -0.777D-03 0.958D-04 0.137D-02 0.374D-02 0.707D-02-0.825D-02
 Coeff-Com: -0.186D-01-0.263D-02 0.663D-01 0.106D+00-0.212D+00-0.393D+00
 Coeff-Com:  0.295D+00 0.116D+01
 Coeff:     -0.223D-04 0.213D-04 0.110D-04 0.207D-04 0.277D-03-0.372D-03
 Coeff:     -0.777D-03 0.958D-04 0.137D-02 0.374D-02 0.707D-02-0.825D-02
 Coeff:     -0.186D-01-0.263D-02 0.663D-01 0.106D+00-0.212D+00-0.393D+00
 Coeff:      0.295D+00 0.116D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.27D-07 MaxDP=9.76D-05 DE=-1.22D-08 OVMax= 6.28D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.40D-07    CP:  1.00D+00  2.41D+00  3.00D+00  2.28D+00  1.80D+00
 E= -2847.29999371571     Delta-E=       -0.000000005119 Rises=F Damp=F
 DIIS: error= 3.30D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29999371571     IErMin=20 ErrMin= 3.30D-07
 ErrMax= 3.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-10 BMatP= 1.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.245D-05-0.281D-04-0.647D-04-0.209D-03 0.158D-03 0.727D-03
 Coeff-Com:  0.408D-04-0.128D-02-0.111D-02 0.190D-02 0.419D-02-0.327D-02
 Coeff-Com: -0.226D-01 0.177D-01 0.704D-01 0.432D-01-0.186D+00-0.301D+00
 Coeff-Com:  0.244D+00 0.113D+01
 Coeff:      0.245D-05-0.281D-04-0.647D-04-0.209D-03 0.158D-03 0.727D-03
 Coeff:      0.408D-04-0.128D-02-0.111D-02 0.190D-02 0.419D-02-0.327D-02
 Coeff:     -0.226D-01 0.177D-01 0.704D-01 0.432D-01-0.186D+00-0.301D+00
 Coeff:      0.244D+00 0.113D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=5.53D-05 DE=-5.12D-09 OVMax= 4.02D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.18D-08    CP:  1.00D+00  2.47D+00  3.00D+00  2.69D+00  2.29D+00
                    CP:  1.58D+00
 E= -2847.29999371707     Delta-E=       -0.000000001362 Rises=F Damp=F
 DIIS: error= 1.48D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29999371707     IErMin=20 ErrMin= 1.48D-07
 ErrMax= 1.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-11 BMatP= 5.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.771D-05-0.346D-04-0.127D-03 0.799D-04 0.347D-03-0.123D-03
 Coeff-Com: -0.736D-03-0.591D-03 0.580D-03 0.170D-02 0.635D-03-0.579D-02
 Coeff-Com: -0.376D-02 0.115D-02 0.458D-01 0.378D-01-0.110D+00-0.215D+00
 Coeff-Com:  0.114D+00 0.113D+01
 Coeff:     -0.771D-05-0.346D-04-0.127D-03 0.799D-04 0.347D-03-0.123D-03
 Coeff:     -0.736D-03-0.591D-03 0.580D-03 0.170D-02 0.635D-03-0.579D-02
 Coeff:     -0.376D-02 0.115D-02 0.458D-01 0.378D-01-0.110D+00-0.215D+00
 Coeff:      0.114D+00 0.113D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.21D-08 MaxDP=1.79D-05 DE=-1.36D-09 OVMax= 1.51D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.20D-08    CP:  1.00D+00  2.49D+00  3.00D+00  2.80D+00  2.61D+00
                    CP:  1.77D+00  1.24D+00
 E= -2847.29999371723     Delta-E=       -0.000000000160 Rises=F Damp=F
 DIIS: error= 5.37D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29999371723     IErMin=20 ErrMin= 5.37D-08
 ErrMax= 5.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 9.99D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.688D-05-0.222D-04 0.681D-05 0.527D-04-0.706D-04-0.125D-03
 Coeff-Com: -0.636D-04 0.133D-03 0.102D-03 0.303D-03 0.739D-03-0.345D-02
 Coeff-Com: -0.784D-02 0.706D-02 0.376D-01 0.147D-01-0.983D-01-0.167D+00
 Coeff-Com:  0.357D+00 0.860D+00
 Coeff:     -0.688D-05-0.222D-04 0.681D-05 0.527D-04-0.706D-04-0.125D-03
 Coeff:     -0.636D-04 0.133D-03 0.102D-03 0.303D-03 0.739D-03-0.345D-02
 Coeff:     -0.784D-02 0.706D-02 0.376D-01 0.147D-01-0.983D-01-0.167D+00
 Coeff:      0.357D+00 0.860D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.34D-08 MaxDP=3.65D-06 DE=-1.60D-10 OVMax= 3.87D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.93D-09    CP:  1.00D+00  2.50D+00  3.00D+00  2.83D+00  2.68D+00
                    CP:  1.81D+00  1.39D+00  1.30D+00
 E= -2847.29999371745     Delta-E=       -0.000000000218 Rises=F Damp=F
 DIIS: error= 2.33D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.29999371745     IErMin=20 ErrMin= 2.33D-08
 ErrMax= 2.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-12 BMatP= 2.32D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.154D-05-0.745D-05 0.211D-04 0.173D-05-0.366D-05-0.304D-04
 Coeff-Com:  0.430D-04 0.371D-04-0.170D-03 0.405D-03-0.140D-03-0.337D-03
 Coeff-Com: -0.523D-02 0.645D-04 0.188D-01 0.157D-01-0.524D-01-0.109D+00
 Coeff-Com:  0.191D+00 0.941D+00
 Coeff:     -0.154D-05-0.745D-05 0.211D-04 0.173D-05-0.366D-05-0.304D-04
 Coeff:      0.430D-04 0.371D-04-0.170D-03 0.405D-03-0.140D-03-0.337D-03
 Coeff:     -0.523D-02 0.645D-04 0.188D-01 0.157D-01-0.524D-01-0.109D+00
 Coeff:      0.191D+00 0.941D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.66D-09 MaxDP=9.29D-07 DE=-2.18D-10 OVMax= 1.34D-06

 Error on total polarization charges =  0.00527
 SCF Done:  E(UwB97XD) =  -2847.29999372     A.U. after   29 cycles
            NFock= 29  Conv=0.47D-08     -V/T= 2.0303
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.763447678172D+03 PE=-2.193376986409D+04 EE= 8.718656812341D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Apr 23 12:59:08 2020, MaxMem= 16106127360 cpu:           25176.1 elap:            1088.6

## Split Here ##
 (Enter /mnt/data/applications/G16/g16/l502.exe)
 Two-electron integral symmetry not used.
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 16106127360 LenX= 16104987337 LenY= 16104428581
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FMM levels:  10  Number of levels for PrismC:   9
 Inv3:  Mode=1 IEnd=    70393008.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.33D-15 for   2673.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.26D-15 for   4725   4583.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.55D-15 for   2673.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.20D-15 for   1802   1694.
 E= -2811.94378721874    
 DIIS: error= 9.17D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2811.94378721874     IErMin= 1 ErrMin= 9.17D-02
 ErrMax= 9.17D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D+01 BMatP= 5.70D+01
 IDIUse=3 WtCom= 8.34D-02 WtEn= 9.17D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.249 Goal=   None    Shift=    0.000
 Gap=    -1.002 Goal=   None    Shift=    0.000
 GapD=   -1.002 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=4.41D-02 MaxDP=5.25D+00              OVMax= 9.92D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.51D-03    CP:  9.95D-01
 E= -2822.52126044161     Delta-E=      -10.577473222871 Rises=F Damp=T
 DIIS: error= 6.77D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2822.52126044161     IErMin= 2 ErrMin= 6.77D-02
 ErrMax= 6.77D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D+01 BMatP= 5.70D+01
 IDIUse=3 WtCom= 3.23D-01 WtEn= 6.77D-01
 Coeff-Com: -0.130D+01 0.230D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.420D+00 0.142D+01
 Gap=     0.071 Goal=   None    Shift=    0.000
 Gap=    -0.105 Goal=   None    Shift=    0.000
 RMSDP=1.06D-02 MaxDP=1.05D+00 DE=-1.06D+01 OVMax= 9.32D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.86D-03    CP:  8.93D-01  1.62D+00
 E= -2826.94494518609     Delta-E=       -4.423684744477 Rises=F Damp=F
 DIIS: error= 6.80D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2826.94494518609     IErMin= 2 ErrMin= 6.77D-02
 ErrMax= 6.80D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D+01 BMatP= 2.52D+01
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.388D+00 0.186D-01 0.594D+00
 Coeff:      0.388D+00 0.186D-01 0.594D+00
 Gap=     0.051 Goal=   None    Shift=    0.000
 Gap=    -0.244 Goal=   None    Shift=    0.000
 RMSDP=1.20D-02 MaxDP=1.37D+00 DE=-4.42D+00 OVMax= 9.99D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.88D-03    CP:  9.00D-01  1.29D-01  2.72D-01
 E= -2845.37725531794     Delta-E=      -18.432310131850 Rises=F Damp=F
 DIIS: error= 3.13D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2845.37725531794     IErMin= 4 ErrMin= 3.13D-02
 ErrMax= 3.13D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D+00 BMatP= 2.52D+01
 IDIUse=3 WtCom= 6.87D-01 WtEn= 3.13D-01
 EnCoef did   100 forward-backward iterations
 Coeff-Com: -0.313D+00 0.703D+00 0.642D-01 0.545D+00
 Coeff-En:   0.105D+00 0.161D-02 0.000D+00 0.893D+00
 Coeff:     -0.182D+00 0.483D+00 0.441D-01 0.654D+00
 Gap=     0.444 Goal=   None    Shift=    0.000
 Gap=     0.048 Goal=   None    Shift=    0.000
 RMSDP=2.16D-03 MaxDP=3.59D-01 DE=-1.84D+01 OVMax= 8.63D-01

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.08D-03    CP:  8.98D-01  9.38D-02  2.57D-01  8.89D-01
 E= -2845.97328813960     Delta-E=       -0.596032821662 Rises=F Damp=F
 DIIS: error= 2.72D-02 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2845.97328813960     IErMin= 5 ErrMin= 2.72D-02
 ErrMax= 2.72D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D+00 BMatP= 7.48D+00
 IDIUse=3 WtCom= 7.28D-01 WtEn= 2.72D-01
 EnCoef did     3 forward-backward iterations
 Coeff-Com: -0.485D+00 0.854D+00-0.312D-01 0.141D+00 0.521D+00
 Coeff-En:   0.657D-01 0.000D+00 0.000D+00 0.339D+00 0.595D+00
 Coeff:     -0.335D+00 0.621D+00-0.227D-01 0.195D+00 0.541D+00
 Gap=     0.397 Goal=   None    Shift=    0.000
 Gap=     0.092 Goal=   None    Shift=    0.000
 RMSDP=1.11D-03 MaxDP=1.64D-01 DE=-5.96D-01 OVMax= 2.32D-01

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.65D-04    CP:  8.98D-01  9.11D-02  2.49D-01  9.06D-01  6.71D-01
 E= -2846.62996203518     Delta-E=       -0.656673895579 Rises=F Damp=F
 DIIS: error= 2.19D-02 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2846.62996203518     IErMin= 6 ErrMin= 2.19D-02
 ErrMax= 2.19D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D+00 BMatP= 6.02D+00
 IDIUse=3 WtCom= 7.81D-01 WtEn= 2.19D-01
 Coeff-Com: -0.425D+00 0.732D+00-0.276D-01-0.221D+00 0.980D-01 0.844D+00
 Coeff-En:   0.336D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.966D+00
 Coeff:     -0.324D+00 0.571D+00-0.215D-01-0.173D+00 0.765D-01 0.871D+00
 Gap=     0.391 Goal=   None    Shift=    0.000
 Gap=     0.223 Goal=   None    Shift=    0.000
 RMSDP=5.63D-04 MaxDP=1.27D-01 DE=-6.57D-01 OVMax= 2.05D-01

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.91D-04    CP:  8.98D-01  9.36D-02  2.44D-01  9.18D-01  6.64D-01
                    CP:  6.97D-01
 E= -2846.73087351266     Delta-E=       -0.100911477484 Rises=F Damp=F
 DIIS: error= 2.38D-02 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2846.73087351266     IErMin= 6 ErrMin= 2.19D-02
 ErrMax= 2.38D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D+00 BMatP= 2.95D+00
 IDIUse=3 WtCom= 7.81D-01 WtEn= 2.19D-01
 EnCoef did     4 forward-backward iterations
 Coeff-Com: -0.238D+00 0.440D+00-0.630D-03-0.515D+00-0.499D+00 0.616D+00
 Coeff-Com:  0.120D+01
 Coeff-En:   0.282D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.453D-01
 Coeff-En:   0.927D+00
 Coeff:     -0.179D+00 0.343D+00-0.492D-03-0.402D+00-0.389D+00 0.491D+00
 Coeff:      0.114D+01
 Gap=     0.439 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.16D-04 MaxDP=1.13D-01 DE=-1.01D-01 OVMax= 2.03D-01

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.71D-04    CP:  8.98D-01  9.11D-02  2.32D-01  9.14D-01  6.11D-01
                    CP:  1.06D+00  6.43D-01
 E= -2846.99309484551     Delta-E=       -0.262221332845 Rises=F Damp=F
 DIIS: error= 1.52D-02 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2846.99309484551     IErMin= 8 ErrMin= 1.52D-02
 ErrMax= 1.52D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D+00 BMatP= 2.59D+00
 IDIUse=3 WtCom= 8.48D-01 WtEn= 1.52D-01
 Coeff-Com:  0.170D-01 0.412D-01 0.215D-01-0.412D+00-0.483D+00-0.466D+00
 Coeff-Com:  0.101D+01 0.127D+01
 Coeff-En:   0.528D-03 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.999D+00
 Coeff:      0.145D-01 0.350D-01 0.182D-01-0.349D+00-0.410D+00-0.396D+00
 Coeff:      0.857D+00 0.123D+01
 Gap=     0.355 Goal=   None    Shift=    0.000
 Gap=     0.334 Goal=   None    Shift=    0.000
 RMSDP=5.96D-04 MaxDP=9.99D-02 DE=-2.62D-01 OVMax= 1.65D-01

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.43D-04    CP:  8.99D-01  9.02D-02  2.21D-01  8.98D-01  5.85D-01
                    CP:  1.13D+00  1.38D+00  1.00D+00
 E= -2847.20447999732     Delta-E=       -0.211385151812 Rises=F Damp=F
 DIIS: error= 7.46D-03 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2847.20447999732     IErMin= 9 ErrMin= 7.46D-03
 ErrMax= 7.46D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-01 BMatP= 1.37D+00
 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.46D-02
 Coeff-Com:  0.494D-01-0.519D-01 0.271D-02 0.356D-01 0.210D+00-0.462D+00
 Coeff-Com: -0.403D+00 0.560D+00 0.106D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.458D-01-0.480D-01 0.251D-02 0.330D-01 0.194D+00-0.428D+00
 Coeff:     -0.372D+00 0.519D+00 0.105D+01
 Gap=     0.360 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=4.73D-04 MaxDP=1.16D-01 DE=-2.11D-01 OVMax= 1.29D-01

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.39D-04    CP:  9.00D-01  8.98D-02  2.15D-01  8.90D-01  5.85D-01
                    CP:  9.72D-01  1.17D+00  1.55D+00  1.20D+00
 E= -2847.27632926602     Delta-E=       -0.071849268703 Rises=F Damp=F
 DIIS: error= 2.20D-03 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2847.27632926602     IErMin=10 ErrMin= 2.20D-03
 ErrMax= 2.20D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-02 BMatP= 2.93D-01
 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.20D-02
 Coeff-Com:  0.638D-02-0.718D-02-0.160D-02 0.399D-01 0.121D+00-0.700D-01
 Coeff-Com: -0.157D+00 0.226D-01 0.335D+00 0.711D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.624D-02-0.702D-02-0.156D-02 0.390D-01 0.118D+00-0.684D-01
 Coeff:     -0.153D+00 0.221D-01 0.327D+00 0.718D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.273 Goal=   None    Shift=    0.000
 RMSDP=1.98D-04 MaxDP=4.37D-02 DE=-7.18D-02 OVMax= 7.16D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.45D-04    CP:  9.00D-01  8.80D-02  2.16D-01  8.89D-01  5.85D-01
                    CP:  9.01D-01  1.08D+00  1.46D+00  1.37D+00  1.20D+00
 E= -2847.28706378732     Delta-E=       -0.010734521304 Rises=F Damp=F
 DIIS: error= 2.68D-03 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2847.28706378732     IErMin=10 ErrMin= 2.20D-03
 ErrMax= 2.68D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-02 BMatP= 4.01D-02
 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.20D-02
 Coeff-Com: -0.105D-01 0.161D-01-0.105D-02 0.734D-02 0.376D-01-0.142D-02
 Coeff-Com:  0.217D-01-0.424D-02 0.522D-01 0.328D+00 0.554D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.103D-01 0.157D-01-0.103D-02 0.718D-02 0.368D-01-0.139D-02
 Coeff:      0.212D-01-0.415D-02 0.511D-01 0.321D+00 0.564D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=1.06D-04 MaxDP=1.08D-02 DE=-1.07D-02 OVMax= 2.20D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.88D-05    CP:  9.00D-01  8.78D-02  2.19D-01  8.89D-01  5.87D-01
                    CP:  8.77D-01  1.02D+00  1.37D+00  1.31D+00  1.29D+00
                    CP:  1.21D+00
 E= -2847.29361007843     Delta-E=       -0.006546291110 Rises=F Damp=F
 DIIS: error= 7.83D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2847.29361007843     IErMin=12 ErrMin= 7.83D-04
 ErrMax= 7.83D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-03 BMatP= 3.19D-02
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.83D-03
 Coeff-Com: -0.102D-01 0.143D-01 0.789D-03 0.416D-02-0.546D-03-0.113D-01
 Coeff-Com:  0.403D-01-0.126D-01-0.862D-01-0.153D+00-0.169D+00 0.138D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.101D-01 0.142D-01 0.783D-03 0.413D-02-0.542D-03-0.112D-01
 Coeff:      0.399D-01-0.125D-01-0.855D-01-0.152D+00-0.168D+00 0.138D+01
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.66D-04 MaxDP=3.19D-02 DE=-6.55D-03 OVMax= 5.09D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.43D-05    CP:  9.00D-01  8.78D-02  2.21D-01  8.88D-01  5.78D-01
                    CP:  8.14D-01  9.54D-01  1.30D+00  1.31D+00  1.49D+00
                    CP:  1.86D+00  2.07D+00
 E= -2847.29829667534     Delta-E=       -0.004686596907 Rises=F Damp=F
 DIIS: error= 4.17D-04 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2847.29829667534     IErMin=13 ErrMin= 4.17D-04
 ErrMax= 4.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 4.38D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03
 Coeff-Com: -0.728D-02 0.102D-01 0.546D-03 0.922D-02 0.767D-02-0.204D-01
 Coeff-Com: -0.164D-01-0.798D-02-0.246D-01-0.137D+00-0.333D+00 0.538D+00
 Coeff-Com:  0.980D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.725D-02 0.102D-01 0.544D-03 0.918D-02 0.764D-02-0.203D-01
 Coeff:     -0.163D-01-0.794D-02-0.245D-01-0.136D+00-0.331D+00 0.536D+00
 Coeff:      0.980D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.09D-04 MaxDP=1.83D-02 DE=-4.69D-03 OVMax= 3.45D-02

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.70D-05    CP:  9.00D-01  8.81D-02  2.22D-01  8.87D-01  5.73D-01
                    CP:  7.74D-01  9.10D-01  1.26D+00  1.30D+00  1.59D+00
                    CP:  2.25D+00  2.90D+00  1.63D+00
 E= -2847.29975331852     Delta-E=       -0.001456643180 Rises=F Damp=F
 DIIS: error= 4.45D-04 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2847.29975331852     IErMin=13 ErrMin= 4.17D-04
 ErrMax= 4.45D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-04 BMatP= 1.22D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03
 Coeff-Com: -0.268D-02 0.393D-02-0.910D-04 0.557D-02 0.614D-02-0.294D-02
 Coeff-Com: -0.195D-01-0.845D-02 0.188D-01 0.436D-01 0.767D-01-0.346D+00
 Coeff-Com:  0.270D+00 0.955D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.267D-02 0.391D-02-0.906D-04 0.555D-02 0.611D-02-0.293D-02
 Coeff:     -0.195D-01-0.841D-02 0.187D-01 0.434D-01 0.764D-01-0.345D+00
 Coeff:      0.269D+00 0.955D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.93D-05 MaxDP=6.84D-03 DE=-1.46D-03 OVMax= 1.34D-02

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.62D-05    CP:  9.00D-01  8.81D-02  2.22D-01  8.86D-01  5.68D-01
                    CP:  7.65D-01  9.05D-01  1.26D+00  1.31D+00  1.61D+00
                    CP:  2.38D+00  3.00D+00  2.04D+00  1.30D+00
 E= -2847.30014264435     Delta-E=       -0.000389325825 Rises=F Damp=F
 DIIS: error= 2.11D-04 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2847.30014264435     IErMin=15 ErrMin= 2.11D-04
 ErrMax= 2.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-04 BMatP= 7.69D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03
 Coeff-Com: -0.191D-03 0.326D-03-0.146D-03-0.316D-04-0.975D-03 0.453D-02
 Coeff-Com:  0.638D-03-0.346D-02 0.673D-02 0.582D-01 0.164D+00-0.316D+00
 Coeff-Com: -0.203D+00 0.292D+00 0.998D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.191D-03 0.326D-03-0.146D-03-0.316D-04-0.973D-03 0.452D-02
 Coeff:      0.636D-03-0.346D-02 0.671D-02 0.581D-01 0.163D+00-0.315D+00
 Coeff:     -0.203D+00 0.291D+00 0.998D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.94D-05 MaxDP=5.42D-03 DE=-3.89D-04 OVMax= 1.04D-02

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.90D-06    CP:  9.00D-01  8.82D-02  2.22D-01  8.86D-01  5.64D-01
                    CP:  7.60D-01  9.03D-01  1.26D+00  1.31D+00  1.63D+00
                    CP:  2.46D+00  3.00D+00  2.34D+00  1.69D+00  1.72D+00
 E= -2847.30029217340     Delta-E=       -0.000149529053 Rises=F Damp=F
 DIIS: error= 1.23D-04 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2847.30029217340     IErMin=16 ErrMin= 1.23D-04
 ErrMax= 1.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-05 BMatP= 1.51D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03
 Coeff-Com:  0.253D-03-0.337D-03-0.479D-04-0.949D-03-0.944D-03 0.987D-03
 Coeff-Com:  0.404D-02 0.836D-03-0.273D-02 0.745D-02 0.244D-01-0.382D-01
 Coeff-Com: -0.882D-01-0.798D-01 0.261D+00 0.912D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.253D-03-0.337D-03-0.479D-04-0.948D-03-0.943D-03 0.985D-03
 Coeff:      0.403D-02 0.835D-03-0.272D-02 0.745D-02 0.243D-01-0.382D-01
 Coeff:     -0.881D-01-0.797D-01 0.261D+00 0.912D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.62D-05 MaxDP=3.72D-03 DE=-1.50D-04 OVMax= 5.09D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.03D-06    CP:  9.00D-01  8.82D-02  2.23D-01  8.86D-01  5.63D-01
                    CP:  7.55D-01  8.98D-01  1.26D+00  1.31D+00  1.63D+00
                    CP:  2.51D+00  3.00D+00  2.46D+00  1.87D+00  2.23D+00
                    CP:  1.52D+00
 E= -2847.30033997752     Delta-E=       -0.000047804117 Rises=F Damp=F
 DIIS: error= 9.12D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2847.30033997752     IErMin=17 ErrMin= 9.12D-05
 ErrMax= 9.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 2.77D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.314D-03-0.494D-03 0.412D-04-0.289D-03 0.585D-03-0.153D-02
 Coeff-Com:  0.631D-03 0.150D-02-0.261D-02-0.186D-01-0.587D-01 0.117D+00
 Coeff-Com:  0.554D-01-0.115D+00-0.344D+00 0.550D-01 0.131D+01
 Coeff:      0.314D-03-0.494D-03 0.412D-04-0.289D-03 0.585D-03-0.153D-02
 Coeff:      0.631D-03 0.150D-02-0.261D-02-0.186D-01-0.587D-01 0.117D+00
 Coeff:      0.554D-01-0.115D+00-0.344D+00 0.550D-01 0.131D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.45D-05 MaxDP=4.20D-03 DE=-4.78D-05 OVMax= 3.73D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.57D-06    CP:  9.00D-01  8.82D-02  2.23D-01  8.86D-01  5.62D-01
                    CP:  7.53D-01  8.95D-01  1.25D+00  1.31D+00  1.64D+00
                    CP:  2.53D+00  3.00D+00  2.55D+00  2.04D+00  2.74D+00
                    CP:  2.09D+00  2.33D+00
 E= -2847.30037258810     Delta-E=       -0.000032610580 Rises=F Damp=F
 DIIS: error= 6.15D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2847.30037258810     IErMin=18 ErrMin= 6.15D-05
 ErrMax= 6.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-06 BMatP= 1.17D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.626D-04 0.817D-04 0.244D-04 0.238D-03 0.507D-03-0.273D-03
 Coeff-Com: -0.209D-02 0.228D-03 0.273D-02-0.643D-02-0.251D-01 0.409D-01
 Coeff-Com:  0.562D-01 0.532D-01-0.189D+00-0.657D+00 0.223D+00 0.150D+01
 Coeff:     -0.626D-04 0.817D-04 0.244D-04 0.238D-03 0.507D-03-0.273D-03
 Coeff:     -0.209D-02 0.228D-03 0.273D-02-0.643D-02-0.251D-01 0.409D-01
 Coeff:      0.562D-01 0.532D-01-0.189D+00-0.657D+00 0.223D+00 0.150D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.53D-05 MaxDP=4.64D-03 DE=-3.26D-05 OVMax= 4.29D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.80D-06    CP:  9.00D-01  8.82D-02  2.23D-01  8.86D-01  5.62D-01
                    CP:  7.52D-01  8.93D-01  1.25D+00  1.30D+00  1.64D+00
                    CP:  2.54D+00  3.00D+00  2.61D+00  2.20D+00  3.00D+00
                    CP:  2.73D+00  3.00D+00  2.09D+00
 E= -2847.30039282976     Delta-E=       -0.000020241669 Rises=F Damp=F
 DIIS: error= 2.54D-05 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2847.30039282976     IErMin=19 ErrMin= 2.54D-05
 ErrMax= 2.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 7.45D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.727D-04 0.104D-03 0.143D-05 0.179D-03 0.144D-03 0.131D-03
 Coeff-Com: -0.120D-02 0.874D-05 0.220D-02 0.363D-02 0.530D-02-0.133D-01
 Coeff-Com:  0.453D-02 0.459D-01 0.948D-02-0.259D+00-0.218D+00 0.527D+00
 Coeff-Com:  0.893D+00
 Coeff:     -0.727D-04 0.104D-03 0.143D-05 0.179D-03 0.144D-03 0.131D-03
 Coeff:     -0.120D-02 0.874D-05 0.220D-02 0.363D-02 0.530D-02-0.133D-01
 Coeff:      0.453D-02 0.459D-01 0.948D-02-0.259D+00-0.218D+00 0.527D+00
 Coeff:      0.893D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.56D-06 MaxDP=1.72D-03 DE=-2.02D-05 OVMax= 1.60D-03

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.26D-06    CP:  9.00D-01  8.82D-02  2.23D-01  8.86D-01  5.62D-01
                    CP:  7.52D-01  8.93D-01  1.25D+00  1.30D+00  1.64D+00
                    CP:  2.54D+00  3.00D+00  2.63D+00  2.25D+00  3.00D+00
                    CP:  2.94D+00  3.00D+00  2.58D+00  1.60D+00
 E= -2847.30039591169     Delta-E=       -0.000003081921 Rises=F Damp=F
 DIIS: error= 1.21D-05 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30039591169     IErMin=20 ErrMin= 1.21D-05
 ErrMax= 1.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-07 BMatP= 1.31D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.478D-04 0.663D-04-0.312D-05 0.138D-06-0.902D-04 0.263D-04
 Coeff-Com:  0.814D-05 0.119D-03 0.126D-03 0.381D-02 0.934D-02-0.193D-01
 Coeff-Com: -0.140D-01 0.415D-02 0.585D-01 0.933D-01-0.159D+00-0.242D+00
 Coeff-Com:  0.404D+00 0.861D+00
 Coeff:     -0.478D-04 0.663D-04-0.312D-05 0.138D-06-0.902D-04 0.263D-04
 Coeff:      0.814D-05 0.119D-03 0.126D-03 0.381D-02 0.934D-02-0.193D-01
 Coeff:     -0.140D-01 0.415D-02 0.585D-01 0.933D-01-0.159D+00-0.242D+00
 Coeff:      0.404D+00 0.861D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.50D-06 MaxDP=7.84D-04 DE=-3.08D-06 OVMax= 7.43D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2847.30039667699     Delta-E=       -0.000000765305 Rises=F Damp=F
 DIIS: error= 6.67D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30039667699     IErMin=20 ErrMin= 6.67D-06
 ErrMax= 6.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 5.18D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.299D-07-0.129D-05-0.476D-04-0.763D-04 0.205D-04 0.266D-03
 Coeff-Com:  0.391D-04-0.743D-03-0.139D-03 0.107D-02-0.117D-02-0.392D-02
 Coeff-Com: -0.123D-01 0.891D-02 0.941D-01 0.233D-01-0.192D+00-0.194D+00
 Coeff-Com:  0.176D+00 0.110D+01
 Coeff:     -0.299D-07-0.129D-05-0.476D-04-0.763D-04 0.205D-04 0.266D-03
 Coeff:      0.391D-04-0.743D-03-0.139D-03 0.107D-02-0.117D-02-0.392D-02
 Coeff:     -0.123D-01 0.891D-02 0.941D-01 0.233D-01-0.192D+00-0.194D+00
 Coeff:      0.176D+00 0.110D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.46D-06 MaxDP=4.56D-04 DE=-7.65D-07 OVMax= 4.07D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.46D-06    CP:  1.00D+00
 E= -2847.30039693802     Delta-E=       -0.000000261032 Rises=F Damp=F
 DIIS: error= 4.20D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30039693802     IErMin=20 ErrMin= 4.20D-06
 ErrMax= 4.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-08 BMatP= 1.54D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.709D-06-0.324D-05-0.385D-05 0.610D-04 0.522D-04-0.839D-04
 Coeff-Com: -0.459D-03-0.154D-02-0.258D-02 0.677D-02 0.377D-02-0.684D-02
 Coeff-Com: -0.151D-01 0.325D-02 0.502D-01 0.134D-01-0.182D+00-0.183D+00
 Coeff-Com:  0.362D+00 0.952D+00
 Coeff:     -0.709D-06-0.324D-05-0.385D-05 0.610D-04 0.522D-04-0.839D-04
 Coeff:     -0.459D-03-0.154D-02-0.258D-02 0.677D-02 0.377D-02-0.684D-02
 Coeff:     -0.151D-01 0.325D-02 0.502D-01 0.134D-01-0.182D+00-0.183D+00
 Coeff:      0.362D+00 0.952D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=7.18D-07 MaxDP=2.16D-04 DE=-2.61D-07 OVMax= 1.82D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.92D-07    CP:  1.00D+00  1.45D+00
 E= -2847.30039702115     Delta-E=       -0.000000083130 Rises=F Damp=F
 DIIS: error= 2.54D-06 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30039702115     IErMin=20 ErrMin= 2.54D-06
 ErrMax= 2.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-08 BMatP= 5.70D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-04 0.165D-04 0.270D-04-0.723D-04-0.380D-04 0.891D-04
 Coeff-Com: -0.316D-03-0.752D-03 0.200D-02 0.152D-02 0.886D-03-0.489D-02
 Coeff-Com: -0.233D-01 0.512D-03 0.524D-01 0.331D-01-0.617D-01-0.286D+00
 Coeff-Com:  0.116D+00 0.117D+01
 Coeff:      0.171D-04 0.165D-04 0.270D-04-0.723D-04-0.380D-04 0.891D-04
 Coeff:     -0.316D-03-0.752D-03 0.200D-02 0.152D-02 0.886D-03-0.489D-02
 Coeff:     -0.233D-01 0.512D-03 0.524D-01 0.331D-01-0.617D-01-0.286D+00
 Coeff:      0.116D+00 0.117D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.70D-07 MaxDP=1.51D-04 DE=-8.31D-08 OVMax= 1.04D-04

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.85D-07    CP:  1.00D+00  1.69D+00  1.87D+00
 E= -2847.30039705882     Delta-E=       -0.000000037669 Rises=F Damp=F
 DIIS: error= 1.59D-06 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30039705882     IErMin=20 ErrMin= 1.59D-06
 ErrMax= 1.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-09 BMatP= 1.62D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.537D-05-0.282D-04-0.188D-04 0.495D-04 0.208D-03 0.598D-03
 Coeff-Com:  0.866D-03-0.260D-02-0.147D-02 0.261D-02 0.550D-02-0.186D-02
 Coeff-Com: -0.168D-01-0.285D-02 0.679D-01 0.546D-01-0.179D+00-0.322D+00
 Coeff-Com:  0.213D+00 0.118D+01
 Coeff:      0.537D-05-0.282D-04-0.188D-04 0.495D-04 0.208D-03 0.598D-03
 Coeff:      0.866D-03-0.260D-02-0.147D-02 0.261D-02 0.550D-02-0.186D-02
 Coeff:     -0.168D-01-0.285D-02 0.679D-01 0.546D-01-0.179D+00-0.322D+00
 Coeff:      0.213D+00 0.118D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.69D-07 MaxDP=1.39D-04 DE=-3.77D-08 OVMax= 9.37D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.10D-07    CP:  1.00D+00  1.84D+00  2.63D+00  1.92D+00
 E= -2847.30039707920     Delta-E=       -0.000000020380 Rises=F Damp=F
 DIIS: error= 1.11D-06 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30039707920     IErMin=20 ErrMin= 1.11D-06
 ErrMax= 1.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-09 BMatP= 7.85D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.344D-04 0.169D-04 0.262D-04 0.393D-04 0.376D-03 0.614D-03
 Coeff-Com: -0.208D-02-0.867D-03 0.158D-02 0.431D-02 0.761D-02-0.633D-02
 Coeff-Com: -0.224D-01 0.384D-02 0.390D-01 0.883D-01-0.127D+00-0.516D+00
 Coeff-Com:  0.267D+00 0.126D+01
 Coeff:     -0.344D-04 0.169D-04 0.262D-04 0.393D-04 0.376D-03 0.614D-03
 Coeff:     -0.208D-02-0.867D-03 0.158D-02 0.431D-02 0.761D-02-0.633D-02
 Coeff:     -0.224D-01 0.384D-02 0.390D-01 0.883D-01-0.127D+00-0.516D+00
 Coeff:      0.267D+00 0.126D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.21D-07 MaxDP=1.28D-04 DE=-2.04D-08 OVMax= 8.68D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.11D-07    CP:  1.00D+00  1.93D+00  3.00D+00  2.83D+00  1.92D+00
 E= -2847.30039708994     Delta-E=       -0.000000010741 Rises=F Damp=F
 DIIS: error= 6.13D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30039708994     IErMin=20 ErrMin= 6.13D-07
 ErrMax= 6.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 3.62D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-04-0.163D-04-0.480D-04-0.138D-03-0.187D-03 0.769D-03
 Coeff-Com:  0.444D-03-0.730D-03-0.164D-02 0.233D-03 0.494D-02 0.854D-03
 Coeff-Com: -0.202D-01-0.105D-01 0.601D-01 0.832D-01-0.141D+00-0.398D+00
 Coeff-Com:  0.165D+00 0.126D+01
 Coeff:      0.132D-04-0.163D-04-0.480D-04-0.138D-03-0.187D-03 0.769D-03
 Coeff:      0.444D-03-0.730D-03-0.164D-02 0.233D-03 0.494D-02 0.854D-03
 Coeff:     -0.202D-01-0.105D-01 0.601D-01 0.832D-01-0.141D+00-0.398D+00
 Coeff:      0.165D+00 0.126D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.17D-07 MaxDP=8.66D-05 DE=-1.07D-08 OVMax= 6.33D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.13D-07    CP:  1.00D+00  1.98D+00  3.00D+00  3.00D+00  2.47D+00
                    CP:  2.29D+00
 E= -2847.30039709355     Delta-E=       -0.000000003611 Rises=F Damp=F
 DIIS: error= 2.65D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30039709355     IErMin=20 ErrMin= 2.65D-07
 ErrMax= 2.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-10 BMatP= 1.04D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.622D-05-0.200D-04-0.147D-03-0.193D-03 0.553D-03 0.273D-03
 Coeff-Com: -0.622D-03-0.114D-02-0.290D-03 0.234D-02 0.283D-02-0.787D-02
 Coeff-Com: -0.887D-02 0.517D-02 0.530D-01 0.700D-01-0.171D+00-0.246D+00
 Coeff-Com:  0.218D+00 0.108D+01
 Coeff:     -0.622D-05-0.200D-04-0.147D-03-0.193D-03 0.553D-03 0.273D-03
 Coeff:     -0.622D-03-0.114D-02-0.290D-03 0.234D-02 0.283D-02-0.787D-02
 Coeff:     -0.887D-02 0.517D-02 0.530D-01 0.700D-01-0.171D+00-0.246D+00
 Coeff:      0.218D+00 0.108D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=9.05D-08 MaxDP=2.95D-05 DE=-3.61D-09 OVMax= 2.09D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.02D-08    CP:  1.00D+00  2.00D+00  3.00D+00  3.00D+00  2.86D+00
                    CP:  2.71D+00  1.37D+00
 E= -2847.30039709402     Delta-E=       -0.000000000464 Rises=F Damp=F
 DIIS: error= 1.14D-07 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30039709402     IErMin=20 ErrMin= 1.14D-07
 ErrMax= 1.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-11 BMatP= 2.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.219D-05-0.275D-04-0.147D-04 0.649D-04-0.417D-04-0.195D-03
 Coeff-Com: -0.259D-04 0.367D-03-0.182D-04-0.849D-04 0.660D-03-0.187D-03
 Coeff-Com: -0.805D-02-0.888D-04 0.423D-01 0.277D-01-0.939D-01-0.209D+00
 Coeff-Com:  0.373D+00 0.868D+00
 Coeff:     -0.219D-05-0.275D-04-0.147D-04 0.649D-04-0.417D-04-0.195D-03
 Coeff:     -0.259D-04 0.367D-03-0.182D-04-0.849D-04 0.660D-03-0.187D-03
 Coeff:     -0.805D-02-0.888D-04 0.423D-01 0.277D-01-0.939D-01-0.209D+00
 Coeff:      0.373D+00 0.868D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.51D-08 MaxDP=6.70D-06 DE=-4.64D-10 OVMax= 6.32D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  8.63D-09    CP:  1.00D+00  2.00D+00  3.00D+00  3.00D+00  2.94D+00
                    CP:  2.83D+00  1.49D+00  1.22D+00
 E= -2847.30039709442     Delta-E=       -0.000000000400 Rises=F Damp=F
 DIIS: error= 4.56D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30039709442     IErMin=20 ErrMin= 4.56D-08
 ErrMax= 4.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 8.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-05-0.525D-05 0.114D-04-0.637D-05-0.989D-05-0.112D-04
 Coeff-Com:  0.402D-04 0.476D-04-0.213D-03 0.544D-03 0.366D-03-0.168D-02
 Coeff-Com: -0.508D-02-0.143D-02 0.248D-01 0.139D-01-0.686D-01-0.686D-01
 Coeff-Com:  0.201D+00 0.905D+00
 Coeff:      0.116D-05-0.525D-05 0.114D-04-0.637D-05-0.989D-05-0.112D-04
 Coeff:      0.402D-04 0.476D-04-0.213D-03 0.544D-03 0.366D-03-0.168D-02
 Coeff:     -0.508D-02-0.143D-02 0.248D-01 0.139D-01-0.686D-01-0.686D-01
 Coeff:      0.201D+00 0.905D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=7.34D-09 MaxDP=1.41D-06 DE=-4.00D-10 OVMax= 1.99D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  4.20D-09    CP:  1.00D+00  2.00D+00  3.00D+00  3.00D+00  2.95D+00
                    CP:  2.86D+00  1.52D+00  1.26D+00  1.37D+00
 E= -2847.30039709375     Delta-E=        0.000000000666 Rises=F Damp=F
 DIIS: error= 3.97D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2847.30039709442     IErMin=20 ErrMin= 3.97D-08
 ErrMax= 3.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-12 BMatP= 1.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-04 0.203D-04 0.250D-04 0.257D-04-0.733D-04-0.194D-03
 Coeff-Com:  0.112D-03 0.285D-03-0.898D-04-0.378D-03 0.105D-02 0.337D-03
 Coeff-Com: -0.691D-02-0.230D-02 0.192D-01 0.370D-01-0.110D+00-0.186D+00
 Coeff-Com:  0.179D+00 0.107D+01
 Coeff:     -0.116D-04 0.203D-04 0.250D-04 0.257D-04-0.733D-04-0.194D-03
 Coeff:      0.112D-03 0.285D-03-0.898D-04-0.378D-03 0.105D-02 0.337D-03
 Coeff:     -0.691D-02-0.230D-02 0.192D-01 0.370D-01-0.110D+00-0.186D+00
 Coeff:      0.179D+00 0.107D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.67D-09 MaxDP=1.21D-06 DE= 6.66D-10 OVMax= 1.74D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  2.13D-09    CP:  1.00D+00  2.00D+00  3.00D+00  3.00D+00  2.96D+00
                    CP:  2.87D+00  1.53D+00  1.31D+00  1.76D+00  1.72D+00
 E= -2847.30039709416     Delta-E=       -0.000000000404 Rises=F Damp=F
 DIIS: error= 3.04D-08 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2847.30039709442     IErMin=20 ErrMin= 3.04D-08
 ErrMax= 3.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-12 BMatP= 3.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.257D-05 0.117D-04 0.183D-04-0.115D-04-0.458D-04 0.401D-04
 Coeff-Com:  0.126D-03-0.471D-03-0.403D-03 0.145D-02 0.265D-02-0.322D-02
 Coeff-Com: -0.130D-01 0.193D-02 0.465D-01-0.420D-02-0.131D+00-0.286D+00
 Coeff-Com:  0.209D+00 0.118D+01
 Coeff:     -0.257D-05 0.117D-04 0.183D-04-0.115D-04-0.458D-04 0.401D-04
 Coeff:      0.126D-03-0.471D-03-0.403D-03 0.145D-02 0.265D-02-0.322D-02
 Coeff:     -0.130D-01 0.193D-02 0.465D-01-0.420D-02-0.131D+00-0.286D+00
 Coeff:      0.209D+00 0.118D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.71D-09 MaxDP=1.47D-06 DE=-4.04D-10 OVMax= 1.52D-06

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  1.45D-09    CP:  1.00D+00  2.00D+00  3.00D+00  3.00D+00  2.96D+00
                    CP:  2.87D+00  1.53D+00  1.32D+00  2.02D+00  2.48D+00
                    CP:  2.00D+00
 E= -2847.30039709392     Delta-E=        0.000000000233 Rises=F Damp=F
 DIIS: error= 2.00D-08 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2847.30039709442     IErMin=20 ErrMin= 2.00D-08
 ErrMax= 2.00D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-13 BMatP= 1.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.316D-05-0.737D-05 0.514D-05 0.803D-05-0.250D-04 0.159D-04
 Coeff-Com:  0.599D-04 0.889D-04-0.434D-03 0.238D-03 0.266D-02-0.747D-03
 Coeff-Com: -0.691D-02-0.651D-02 0.313D-01 0.427D-01-0.101D+00-0.367D+00
 Coeff-Com:  0.180D+00 0.123D+01
 Coeff:     -0.316D-05-0.737D-05 0.514D-05 0.803D-05-0.250D-04 0.159D-04
 Coeff:      0.599D-04 0.889D-04-0.434D-03 0.238D-03 0.266D-02-0.747D-03
 Coeff:     -0.691D-02-0.651D-02 0.313D-01 0.427D-01-0.101D+00-0.367D+00
 Coeff:      0.180D+00 0.123D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.85D-09 MaxDP=1.20D-06 DE= 2.33D-10 OVMax= 1.19D-06

 >>>>>>>>>> Convergence criterion not met.
 Error on total polarization charges =  0.00528
 SCF Done:  E(UwB97XD) =  -2847.30039709     A.U. after   33 cycles
            NFock= 32  Conv=0.38D-08     -V/T= 2.0304
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.763423958149D+03 PE=-2.194191808044D+04 EE= 8.722729220362D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Apr 23 13:20:45 2020, MaxMem= 16106127360 cpu:           27448.1 elap:            1185.9

## Split Here ##
 (Enter /mnt/data/applications/G16/g16/l502.exe)
 Two-electron integral symmetry not used.
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 16106127360 LenX= 16104987337 LenY= 16104428581
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FMM levels:  10  Number of levels for PrismC:   9
 Inv3:  Mode=1 IEnd=    69004848.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.00D-15 for    261.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.47D-15 for   4031    760.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.89D-15 for    959.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.41D-15 for   4681    165.
 E= -2811.93481240577    
 DIIS: error= 1.06D-01 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2811.93481240577     IErMin= 1 ErrMin= 1.06D-01
 ErrMax= 1.06D-01  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D+01 BMatP= 5.71D+01
 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=    -1.000 Goal=   None    Shift=    0.000
 GapD=   -1.000 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=4.33D-02 MaxDP=4.98D+00              OVMax= 9.92D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.41D-03    CP:  9.95D-01
 E= -2822.52082478862     Delta-E=      -10.586012382853 Rises=F Damp=T
 DIIS: error= 7.77D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2822.52082478862     IErMin= 2 ErrMin= 7.77D-02
 ErrMax= 7.77D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D+01 BMatP= 5.71D+01
 IDIUse=3 WtCom= 2.23D-01 WtEn= 7.77D-01
 Coeff-Com: -0.130D+01 0.230D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.290D+00 0.129D+01
 Gap=     0.122 Goal=   None    Shift=    0.000
 Gap=    -0.153 Goal=   None    Shift=    0.000
 RMSDP=1.16D-02 MaxDP=1.11D+00 DE=-1.06D+01 OVMax= 9.51D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.04D-02    CP:  8.95D-01  1.87D+00
 E= -2821.01347909215     Delta-E=        1.507345696473 Rises=F Damp=F
 DIIS: error= 6.16D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2822.52082478862     IErMin= 3 ErrMin= 6.16D-02
 ErrMax= 6.16D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D+01 BMatP= 2.51D+01
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.429D+00 0.233D-01 0.548D+00
 Coeff:      0.429D+00 0.233D-01 0.548D+00
 Gap=     0.480 Goal=   None    Shift=    0.000
 Gap=     0.340 Goal=   None    Shift=    0.000
 RMSDP=1.33D-02 MaxDP=1.57D+00 DE= 1.51D+00 OVMax= 9.94D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.04D-03    CP:  9.01D-01  1.36D-01  2.40D-01
 E= -2845.31132208476     Delta-E=      -24.297842992610 Rises=F Damp=F
 DIIS: error= 3.14D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2845.31132208476     IErMin= 4 ErrMin= 3.14D-02
 ErrMax= 3.14D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D+00 BMatP= 2.51D+01
 IDIUse=3 WtCom= 6.86D-01 WtEn= 3.14D-01
 EnCoef did   100 forward-backward iterations
 Coeff-Com: -0.480D+00 0.913D+00 0.259D-01 0.542D+00
 Coeff-En:   0.952D-01 0.162D-02 0.000D+00 0.903D+00
 Coeff:     -0.300D+00 0.627D+00 0.178D-01 0.655D+00
 Gap=     0.386 Goal=   None    Shift=    0.000
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=1.87D-03 MaxDP=2.16D-01 DE=-2.43D+01 OVMax= 3.85D-01

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.76D-03    CP:  8.99D-01  1.01D-01  2.21D-01  8.86D-01
 E= -2846.32306914073     Delta-E=       -1.011747055969 Rises=F Damp=F
 DIIS: error= 2.34D-02 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2846.32306914073     IErMin= 5 ErrMin= 2.34D-02
 ErrMax= 2.34D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D+00 BMatP= 7.63D+00
 IDIUse=3 WtCom= 7.66D-01 WtEn= 2.34D-01
 Coeff-Com: -0.420D+00 0.765D+00-0.210D-01 0.116D+00 0.560D+00
 Coeff-En:   0.488D-01 0.000D+00 0.000D+00 0.000D+00 0.951D+00
 Coeff:     -0.311D+00 0.586D+00-0.161D-01 0.891D-01 0.652D+00
 Gap=     0.443 Goal=   None    Shift=    0.000
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.10D-03 MaxDP=2.16D-01 DE=-1.01D+00 OVMax= 3.88D-01

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.60D-04    CP:  9.00D-01  9.75D-02  2.10D-01  9.19D-01  6.27D-01
 E= -2846.50169136973     Delta-E=       -0.178622229005 Rises=F Damp=F
 DIIS: error= 2.34D-02 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2846.50169136973     IErMin= 5 ErrMin= 2.34D-02
 ErrMax= 2.34D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D+00 BMatP= 4.28D+00
 IDIUse=3 WtCom= 7.66D-01 WtEn= 2.34D-01
 EnCoef did     2 forward-backward iterations
 Coeff-Com: -0.321D+00 0.578D+00-0.288D-01-0.339D+00 0.400D+00 0.711D+00
 Coeff-En:   0.391D-01 0.000D+00 0.000D+00 0.000D+00 0.302D+00 0.659D+00
 Coeff:     -0.237D+00 0.443D+00-0.221D-01-0.260D+00 0.377D+00 0.699D+00
 Gap=     0.442 Goal=   None    Shift=    0.000
 Gap=     0.189 Goal=   None    Shift=    0.000
 RMSDP=8.80D-04 MaxDP=2.06D-01 DE=-1.79D-01 OVMax= 3.49D-01

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.76D-04    CP:  9.00D-01  9.47D-02  2.02D-01  9.06D-01  8.24D-01
                    CP:  3.51D-01
 E= -2846.84602995839     Delta-E=       -0.344338588655 Rises=F Damp=F
 DIIS: error= 1.79D-02 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2846.84602995839     IErMin= 7 ErrMin= 1.79D-02
 ErrMax= 1.79D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D+00 BMatP= 3.59D+00
 IDIUse=3 WtCom= 8.21D-01 WtEn= 1.79D-01
 Coeff-Com:  0.170D-01 0.284D-01 0.169D-01-0.642D+00-0.629D+00 0.668D+00
 Coeff-Com:  0.154D+01
 Coeff-En:   0.150D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.985D+00
 Coeff:      0.166D-01 0.233D-01 0.139D-01-0.527D+00-0.517D+00 0.549D+00
 Coeff:      0.144D+01
 Gap=     0.452 Goal=   None    Shift=    0.000
 Gap=     0.221 Goal=   None    Shift=    0.000
 RMSDP=9.74D-04 MaxDP=1.86D-01 DE=-3.44D-01 OVMax= 2.52D-01

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.41D-04    CP:  9.01D-01  9.20D-02  1.82D-01  8.75D-01  7.76D-01
                    CP:  9.64D-01  1.37D+00
 E= -2847.23100193352     Delta-E=       -0.384971975136 Rises=F Damp=F
 DIIS: error= 6.04D-03 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2847.23100193352     IErMin= 8 ErrMin= 6.04D-03
 ErrMax= 6.04D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-01 BMatP= 2.01D+00
 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.04D-02
 Coeff-Com:  0.352D-01-0.354D-01 0.963D-02-0.143D+00-0.205D+00 0.373D-01
 Coeff-Com:  0.588D+00 0.712D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.331D-01-0.333D-01 0.905D-02-0.134D+00-0.192D+00 0.350D-01
 Coeff:      0.553D+00 0.730D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=3.37D-04 MaxDP=4.96D-02 DE=-3.85D-01 OVMax= 7.82D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.99D-04    CP:  9.01D-01  9.20D-02  1.83D-01  8.70D-01  7.65D-01
                    CP:  8.28D-01  1.52D+00  9.36D-01
 E= -2847.27245559796     Delta-E=       -0.041453664437 Rises=F Damp=F
 DIIS: error= 1.79D-03 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2847.27245559796     IErMin= 9 ErrMin= 1.79D-03
 ErrMax= 1.79D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-02 BMatP= 1.97D-01
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.79D-02
 Coeff-Com: -0.108D-01 0.185D-01 0.236D-03 0.800D-02 0.552D-01-0.351D-01
 Coeff-Com:  0.280D-01 0.281D+00 0.655D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.106D-01 0.182D-01 0.232D-03 0.786D-02 0.543D-01-0.345D-01
 Coeff:      0.275D-01 0.276D+00 0.662D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=1.91D-04 MaxDP=2.97D-02 DE=-4.15D-02 OVMax= 6.31D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.58D-04    CP:  9.01D-01  9.15D-02  1.85D-01  8.68D-01  7.67D-01
                    CP:  7.87D-01  1.38D+00  9.81D-01  1.13D+00
 E= -2847.28669942990     Delta-E=       -0.014243831934 Rises=F Damp=F
 DIIS: error= 1.48D-03 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2847.28669942990     IErMin=10 ErrMin= 1.48D-03
 ErrMax= 1.48D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-03 BMatP= 4.27D-02
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.48D-02
 Coeff-Com: -0.872D-02 0.125D-01 0.797D-04 0.120D-01 0.430D-01-0.594D-02
 Coeff-Com: -0.414D-01-0.251D-01 0.149D+00 0.865D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.859D-02 0.123D-01 0.785D-04 0.118D-01 0.424D-01-0.585D-02
 Coeff:     -0.408D-01-0.247D-01 0.147D+00 0.867D+00
 Gap=     0.343 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.52D-04 MaxDP=3.55D-02 DE=-1.42D-02 OVMax= 6.67D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.37D-05    CP:  9.01D-01  9.08D-02  1.86D-01  8.66D-01  7.61D-01
                    CP:  7.66D-01  1.32D+00  1.00D+00  1.45D+00  1.49D+00
 E= -2847.29285315817     Delta-E=       -0.006153728271 Rises=F Damp=F
 DIIS: error= 9.51D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2847.29285315817     IErMin=11 ErrMin= 9.51D-04
 ErrMax= 9.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-03 BMatP= 5.94D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.51D-03
 Coeff-Com: -0.802D-02 0.109D-01-0.829D-04-0.584D-02-0.971D-03 0.378D-01
 Coeff-Com: -0.119D-01-0.171D+00-0.338D+00 0.329D+00 0.116D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.794D-02 0.108D-01-0.821D-04-0.579D-02-0.962D-03 0.374D-01
 Coeff:     -0.117D-01-0.169D+00-0.334D+00 0.326D+00 0.116D+01
 Gap=     0.355 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.95D-04 MaxDP=2.98D-02 DE=-6.15D-03 OVMax= 6.01D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.68D-05    CP:  9.01D-01  9.09D-02  1.89D-01  8.63D-01  7.57D-01
                    CP:  7.33D-01  1.19D+00  9.70D-01  1.77D+00  2.29D+00
                    CP:  1.83D+00
 E= -2847.29811970816     Delta-E=       -0.005266549999 Rises=F Damp=F
 DIIS: error= 5.31D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2847.29811970816     IErMin=12 ErrMin= 5.31D-04
 ErrMax= 5.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-04 BMatP= 5.94D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.31D-03
 Coeff-Com: -0.368D-02 0.522D-02 0.117D-03-0.160D-02-0.977D-02 0.149D-01
 Coeff-Com: -0.693D-02-0.514D-01-0.157D+00-0.149D+00 0.477D+00 0.882D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.366D-02 0.520D-02 0.117D-03-0.159D-02-0.972D-02 0.149D-01
 Coeff:     -0.689D-02-0.512D-01-0.156D+00-0.148D+00 0.474D+00 0.882D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.27D-05 MaxDP=1.56D-02 DE=-5.27D-03 OVMax= 3.23D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.39D-05    CP:  9.01D-01  9.11D-02  1.90D-01  8.61D-01  7.53D-01
                    CP:  7.28D-01  1.15D+00  9.53D-01  1.89D+00  2.64D+00
                    CP:  2.42D+00  1.49D+00
 E= -2847.29928864554     Delta-E=       -0.001168937375 Rises=F Damp=F
 DIIS: error= 4.66D-04 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2847.29928864554     IErMin=13 ErrMin= 4.66D-04
 ErrMax= 4.66D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-04 BMatP= 8.65D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.66D-03
 Coeff-Com: -0.116D-02 0.195D-02 0.445D-04 0.295D-02-0.955D-03-0.294D-02
 Coeff-Com: -0.137D-01 0.102D-01 0.141D-01-0.117D+00 0.615D-01 0.196D+00
 Coeff-Com:  0.850D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.115D-02 0.194D-02 0.443D-04 0.294D-02-0.950D-03-0.293D-02
 Coeff:     -0.137D-01 0.102D-01 0.140D-01-0.116D+00 0.612D-01 0.195D+00
 Coeff:      0.850D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.19D-05 MaxDP=7.12D-03 DE=-1.17D-03 OVMax= 9.44D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.31D-05    CP:  9.01D-01  9.11D-02  1.90D-01  8.61D-01  7.51D-01
                    CP:  7.32D-01  1.14D+00  9.54D-01  1.92D+00  2.71D+00
                    CP:  2.66D+00  1.79D+00  1.41D+00
 E= -2847.29965726320     Delta-E=       -0.000368617664 Rises=F Damp=F
 DIIS: error= 3.01D-04 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2847.29965726320     IErMin=14 ErrMin= 3.01D-04
 ErrMax= 3.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-04 BMatP= 7.21D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.01D-03
 Coeff-Com:  0.200D-03-0.966D-04-0.125D-03 0.169D-02 0.589D-02-0.532D-02
 Coeff-Com: -0.609D-02 0.447D-02 0.392D-01 0.454D-01 0.193D-02-0.451D+00
 Coeff-Com: -0.220D+00 0.158D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.199D-03-0.963D-04-0.124D-03 0.169D-02 0.588D-02-0.530D-02
 Coeff:     -0.607D-02 0.445D-02 0.391D-01 0.452D-01 0.192D-02-0.449D+00
 Coeff:     -0.219D+00 0.158D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.21D-05 MaxDP=1.19D-02 DE=-3.69D-04 OVMax= 1.02D-02

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.94D-06    CP:  9.01D-01  9.10D-02  1.90D-01  8.60D-01  7.48D-01
                    CP:  7.35D-01  1.14D+00  9.54D-01  1.95D+00  2.77D+00
                    CP:  2.93D+00  2.13D+00  2.29D+00  2.53D+00
 E= -2847.29998752228     Delta-E=       -0.000330259076 Rises=F Damp=F
 DIIS: error= 2.27D-04 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2847.29998752228     IErMin=15 ErrMin= 2.27D-04
 ErrMax= 2.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-05 BMatP= 2.48D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03
 Coeff-Com:  0.777D-03-0.113D-02-0.326D-04-0.774D-03 0.129D-02 0.194D-03
 Coeff-Com:  0.285D-02-0.676D-02-0.762D-02 0.207D-01 0.538D-03-0.148D+00
 Coeff-Com: -0.332D+00 0.572D+00 0.899D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.775D-03-0.113D-02-0.326D-04-0.772D-03 0.129D-02 0.194D-03
 Coeff:      0.284D-02-0.674D-02-0.760D-02 0.206D-01 0.537D-03-0.148D+00
 Coeff:     -0.332D+00 0.571D+00 0.899D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.02D-05 MaxDP=8.02D-03 DE=-3.30D-04 OVMax= 7.68D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.21D-05    CP:  9.02D-01  9.11D-02  1.90D-01  8.60D-01  7.47D-01
                    CP:  7.33D-01  1.13D+00  9.49D-01  1.97D+00  2.85D+00
                    CP:  3.00D+00  2.36D+00  2.76D+00  3.00D+00  1.47D+00
 E= -2847.30012955765     Delta-E=       -0.000142035373 Rises=F Damp=F
 DIIS: error= 1.85D-04 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2847.30012955765     IErMin=16 ErrMin= 1.85D-04
 ErrMax= 1.85D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-05 BMatP= 7.34D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03
 Coeff-Com:  0.295D-03-0.480D-03-0.269D-05-0.616D-03-0.239D-03 0.870D-03
 Coeff-Com:  0.459D-02 0.723D-02 0.102D-01 0.866D-02-0.734D-01 0.105D+00
 Coeff-Com:  0.751D-01-0.515D+00 0.831D-01 0.129D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.295D-03-0.479D-03-0.269D-05-0.615D-03-0.238D-03 0.869D-03
 Coeff:      0.458D-02 0.721D-02 0.102D-01 0.864D-02-0.733D-01 0.105D+00
 Coeff:      0.749D-01-0.514D+00 0.830D-01 0.129D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.57D-05 MaxDP=8.54D-03 DE=-1.42D-04 OVMax= 6.29D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.21D-05    CP:  9.02D-01  9.10D-02  1.90D-01  8.60D-01  7.47D-01
                    CP:  7.32D-01  1.12D+00  9.46D-01  1.98D+00  2.87D+00
                    CP:  3.00D+00  2.53D+00  3.00D+00  3.00D+00  2.45D+00
                    CP:  2.25D+00
 E= -2847.30022530881     Delta-E=       -0.000095751158 Rises=F Damp=F
 DIIS: error= 1.34D-04 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2847.30022530881     IErMin=17 ErrMin= 1.34D-04
 ErrMax= 1.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-05 BMatP= 4.16D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03
 Coeff-Com: -0.299D-03 0.358D-03 0.463D-04-0.134D-03-0.109D-02 0.414D-03
 Coeff-Com:  0.218D-02 0.134D-01 0.173D-01-0.103D-01-0.890D-01 0.173D+00
 Coeff-Com:  0.335D+00-0.597D+00-0.788D+00 0.650D+00 0.129D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.299D-03 0.357D-03 0.463D-04-0.134D-03-0.109D-02 0.414D-03
 Coeff:      0.218D-02 0.134D-01 0.173D-01-0.103D-01-0.888D-01 0.173D+00
 Coeff:      0.334D+00-0.596D+00-0.787D+00 0.649D+00 0.129D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.85D-05 MaxDP=9.44D-03 DE=-9.58D-05 OVMax= 7.70D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.20D-05    CP:  9.02D-01  9.10D-02  1.90D-01  8.60D-01  7.46D-01
                    CP:  7.31D-01  1.12D+00  9.41D-01  1.98D+00  2.90D+00
                    CP:  3.00D+00  2.73D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.14D+00
 E= -2847.30028871232     Delta-E=       -0.000063403510 Rises=F Damp=F
 DIIS: error= 5.44D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2847.30028871232     IErMin=18 ErrMin= 5.44D-05
 ErrMax= 5.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-06 BMatP= 4.16D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.389D-03 0.545D-03 0.279D-04-0.299D-04-0.191D-03-0.564D-03
 Coeff-Com:  0.142D-03 0.471D-02 0.803D-02 0.125D-02-0.290D-01 0.191D-01
 Coeff-Com:  0.107D+00 0.614D-02-0.402D+00-0.142D+00 0.378D+00 0.105D+01
 Coeff:     -0.389D-03 0.545D-03 0.279D-04-0.299D-04-0.191D-03-0.564D-03
 Coeff:      0.142D-03 0.471D-02 0.803D-02 0.125D-02-0.290D-01 0.191D-01
 Coeff:      0.107D+00 0.614D-02-0.402D+00-0.142D+00 0.378D+00 0.105D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.34D-05 MaxDP=4.38D-03 DE=-6.34D-05 OVMax= 3.82D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.46D-06    CP:  9.02D-01  9.10D-02  1.90D-01  8.60D-01  7.46D-01
                    CP:  7.30D-01  1.11D+00  9.38D-01  1.98D+00  2.92D+00
                    CP:  3.00D+00  2.82D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.74D+00  1.76D+00
 E= -2847.30029930633     Delta-E=       -0.000010594009 Rises=F Damp=F
 DIIS: error= 2.19D-05 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2847.30029930633     IErMin=19 ErrMin= 2.19D-05
 ErrMax= 2.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-06 BMatP= 7.62D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.180D-03 0.241D-03 0.226D-04-0.985D-04-0.170D-03-0.422D-03
 Coeff-Com:  0.214D-03 0.297D-03 0.109D-02 0.377D-02-0.290D-02-0.119D-02
 Coeff-Com:  0.114D-01 0.165D-01-0.101D+00-0.501D-01 0.357D-01 0.396D+00
 Coeff-Com:  0.691D+00
 Coeff:     -0.180D-03 0.241D-03 0.226D-04-0.985D-04-0.170D-03-0.422D-03
 Coeff:      0.214D-03 0.297D-03 0.109D-02 0.377D-02-0.290D-02-0.119D-02
 Coeff:      0.114D-01 0.165D-01-0.101D+00-0.501D-01 0.357D-01 0.396D+00
 Coeff:      0.691D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.14D-06 MaxDP=6.03D-04 DE=-1.06D-05 OVMax= 5.17D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.84D-07    CP:  9.02D-01  9.11D-02  1.90D-01  8.60D-01  7.46D-01
                    CP:  7.30D-01  1.12D+00  9.37D-01  1.98D+00  2.92D+00
                    CP:  3.00D+00  2.84D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.83D+00  1.88D+00  1.10D+00
 E= -2847.30030017106     Delta-E=       -0.000000864735 Rises=F Damp=F
 DIIS: error= 1.24D-05 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30030017106     IErMin=20 ErrMin= 1.24D-05
 ErrMax= 1.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-07 BMatP= 2.92D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.232D-04 0.228D-04 0.817D-05-0.495D-04-0.130D-03-0.172D-03
 Coeff-Com:  0.167D-03-0.646D-03-0.968D-03-0.740D-03 0.575D-02 0.169D-02
 Coeff-Com: -0.505D-02-0.281D-01 0.304D-01 0.289D-01-0.709D-02-0.131D+00
 Coeff-Com:  0.747D-01 0.103D+01
 Coeff:     -0.232D-04 0.228D-04 0.817D-05-0.495D-04-0.130D-03-0.172D-03
 Coeff:      0.167D-03-0.646D-03-0.968D-03-0.740D-03 0.575D-02 0.169D-02
 Coeff:     -0.505D-02-0.281D-01 0.304D-01 0.289D-01-0.709D-02-0.131D+00
 Coeff:      0.747D-01 0.103D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=2.52D-04 DE=-8.65D-07 OVMax= 3.69D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2847.30030051901     Delta-E=       -0.000000347944 Rises=F Damp=F
 DIIS: error= 4.85D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30030051901     IErMin=20 ErrMin= 4.85D-06
 ErrMax= 4.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 9.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-05-0.525D-05 0.523D-04 0.405D-04-0.835D-04-0.888D-04
 Coeff-Com:  0.259D-03 0.667D-03-0.201D-02 0.162D-02 0.495D-03 0.838D-02
 Coeff-Com: -0.182D-01 0.104D-01 0.377D-02 0.381D-01-0.121D+00-0.260D+00
 Coeff-Com:  0.406D+00 0.931D+00
 Coeff:      0.216D-05-0.525D-05 0.523D-04 0.405D-04-0.835D-04-0.888D-04
 Coeff:      0.259D-03 0.667D-03-0.201D-02 0.162D-02 0.495D-03 0.838D-02
 Coeff:     -0.182D-01 0.104D-01 0.377D-02 0.381D-01-0.121D+00-0.260D+00
 Coeff:      0.406D+00 0.931D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.53D-07 MaxDP=1.82D-04 DE=-3.48D-07 OVMax= 2.37D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.53D-07    CP:  1.00D+00
 E= -2847.30030064246     Delta-E=       -0.000000123453 Rises=F Damp=F
 DIIS: error= 3.83D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30030064246     IErMin=20 ErrMin= 3.83D-06
 ErrMax= 3.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-08 BMatP= 2.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.283D-05 0.448D-04 0.296D-04-0.373D-04-0.108D-03 0.254D-03
 Coeff-Com:  0.448D-03-0.562D-03-0.112D-02 0.733D-03 0.610D-02 0.286D-03
 Coeff-Com: -0.145D-01-0.119D-01 0.224D-01 0.271D-01-0.775D-01-0.139D+00
 Coeff-Com:  0.249D+00 0.938D+00
 Coeff:      0.283D-05 0.448D-04 0.296D-04-0.373D-04-0.108D-03 0.254D-03
 Coeff:      0.448D-03-0.562D-03-0.112D-02 0.733D-03 0.610D-02 0.286D-03
 Coeff:     -0.145D-01-0.119D-01 0.224D-01 0.271D-01-0.775D-01-0.139D+00
 Coeff:      0.249D+00 0.938D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.42D-07 MaxDP=7.95D-05 DE=-1.23D-07 OVMax= 1.94D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.16D-07    CP:  1.00D+00  1.36D+00
 E= -2847.30030068162     Delta-E=       -0.000000039157 Rises=F Damp=F
 DIIS: error= 2.60D-06 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30030068162     IErMin=20 ErrMin= 2.60D-06
 ErrMax= 2.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 3.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.983D-05 0.188D-04-0.401D-05-0.366D-04 0.448D-04 0.816D-04
 Coeff-Com:  0.486D-03-0.129D-02-0.505D-03-0.894D-03 0.681D-02-0.732D-02
 Coeff-Com: -0.380D-02-0.522D-02 0.451D-01 0.503D-01-0.201D+00-0.248D+00
 Coeff-Com:  0.269D+00 0.110D+01
 Coeff:      0.983D-05 0.188D-04-0.401D-05-0.366D-04 0.448D-04 0.816D-04
 Coeff:      0.486D-03-0.129D-02-0.505D-03-0.894D-03 0.681D-02-0.732D-02
 Coeff:     -0.380D-02-0.522D-02 0.451D-01 0.503D-01-0.201D+00-0.248D+00
 Coeff:      0.269D+00 0.110D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.19D-07 MaxDP=8.62D-05 DE=-3.92D-08 OVMax= 1.85D-04

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.39D-07    CP:  1.00D+00  1.72D+00  1.81D+00
 E= -2847.30030070552     Delta-E=       -0.000000023903 Rises=F Damp=F
 DIIS: error= 1.61D-06 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30030070552     IErMin=20 ErrMin= 1.61D-06
 ErrMax= 1.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-09 BMatP= 1.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.410D-05-0.997D-06 0.546D-05-0.337D-04-0.374D-04 0.114D-03
 Coeff-Com: -0.481D-04-0.433D-03-0.151D-02 0.198D-02 0.338D-02 0.979D-03
 Coeff-Com: -0.723D-02-0.137D-02 0.259D-01-0.341D-02-0.117D+00-0.177D+00
 Coeff-Com:  0.225D+00 0.105D+01
 Coeff:      0.410D-05-0.997D-06 0.546D-05-0.337D-04-0.374D-04 0.114D-03
 Coeff:     -0.481D-04-0.433D-03-0.151D-02 0.198D-02 0.338D-02 0.979D-03
 Coeff:     -0.723D-02-0.137D-02 0.259D-01-0.341D-02-0.117D+00-0.177D+00
 Coeff:      0.225D+00 0.105D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.31D-07 MaxDP=5.98D-05 DE=-2.39D-08 OVMax= 8.19D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  8.15D-08    CP:  1.00D+00  1.89D+00  2.21D+00  1.71D+00
 E= -2847.30030071352     Delta-E=       -0.000000007998 Rises=F Damp=F
 DIIS: error= 1.07D-06 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30030071352     IErMin=20 ErrMin= 1.07D-06
 ErrMax= 1.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 3.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.852D-06 0.768D-05 0.498D-06 0.329D-04-0.619D-04 0.281D-03
 Coeff-Com:  0.253D-03 0.557D-03-0.271D-02 0.152D-02 0.181D-02 0.302D-02
 Coeff-Com: -0.149D-01-0.157D-01 0.726D-01 0.785D-01-0.117D+00-0.426D+00
 Coeff-Com:  0.125D+00 0.129D+01
 Coeff:      0.852D-06 0.768D-05 0.498D-06 0.329D-04-0.619D-04 0.281D-03
 Coeff:      0.253D-03 0.557D-03-0.271D-02 0.152D-02 0.181D-02 0.302D-02
 Coeff:     -0.149D-01-0.157D-01 0.726D-01 0.785D-01-0.117D+00-0.426D+00
 Coeff:      0.125D+00 0.129D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.88D-07 MaxDP=5.59D-05 DE=-8.00D-09 OVMax= 5.68D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.86D-08    CP:  1.00D+00  1.99D+00  2.42D+00  2.47D+00  2.12D+00
 E= -2847.30030071767     Delta-E=       -0.000000004147 Rises=F Damp=F
 DIIS: error= 5.93D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30030071767     IErMin=20 ErrMin= 5.93D-07
 ErrMax= 5.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-10 BMatP= 1.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-05 0.225D-04 0.377D-04-0.614D-04 0.484D-05 0.182D-03
 Coeff-Com:  0.640D-03-0.809D-03-0.126D-02 0.706D-03 0.171D-02-0.265D-02
 Coeff-Com: -0.104D-01 0.211D-01 0.703D-01 0.280D-01-0.183D+00-0.395D+00
 Coeff-Com:  0.316D+00 0.116D+01
 Coeff:     -0.172D-05 0.225D-04 0.377D-04-0.614D-04 0.484D-05 0.182D-03
 Coeff:      0.640D-03-0.809D-03-0.126D-02 0.706D-03 0.171D-02-0.265D-02
 Coeff:     -0.104D-01 0.211D-01 0.703D-01 0.280D-01-0.183D+00-0.395D+00
 Coeff:      0.316D+00 0.116D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.19D-07 MaxDP=3.69D-05 DE=-4.15D-09 OVMax= 3.75D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.02D-08    CP:  1.00D+00  2.02D+00  2.57D+00  2.95D+00  2.98D+00
                    CP:  1.54D+00
 E= -2847.30030071906     Delta-E=       -0.000000001392 Rises=F Damp=F
 DIIS: error= 2.98D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30030071906     IErMin=20 ErrMin= 2.98D-07
 ErrMax= 2.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 9.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.686D-05-0.729D-05-0.160D-04-0.637D-04-0.136D-03-0.336D-03
 Coeff-Com:  0.948D-03 0.787D-04 0.246D-03-0.223D-02 0.234D-02 0.374D-02
 Coeff-Com: -0.178D-01-0.110D-01 0.293D-01 0.123D+00-0.797D-01-0.449D+00
 Coeff-Com:  0.156D+00 0.124D+01
 Coeff:      0.686D-05-0.729D-05-0.160D-04-0.637D-04-0.136D-03-0.336D-03
 Coeff:      0.948D-03 0.787D-04 0.246D-03-0.223D-02 0.234D-02 0.374D-02
 Coeff:     -0.178D-01-0.110D-01 0.293D-01 0.123D+00-0.797D-01-0.449D+00
 Coeff:      0.156D+00 0.124D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.51D-08 MaxDP=2.33D-05 DE=-1.39D-09 OVMax= 2.49D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  5.30D-08    CP:  1.00D+00  2.03D+00  2.65D+00  3.00D+00  3.00D+00
                    CP:  1.99D+00  1.88D+00
 E= -2847.30030071951     Delta-E=       -0.000000000453 Rises=F Damp=F
 DIIS: error= 1.15D-07 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30030071951     IErMin=20 ErrMin= 1.15D-07
 ErrMax= 1.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 2.10D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.454D-05 0.952D-05-0.189D-04-0.124D-03-0.250D-03 0.510D-03
 Coeff-Com:  0.411D-03-0.237D-03-0.996D-03 0.122D-02 0.315D-02-0.114D-01
 Coeff-Com: -0.194D-01 0.693D-02 0.829D-01 0.629D-01-0.232D+00-0.221D+00
 Coeff-Com:  0.399D+00 0.929D+00
 Coeff:     -0.454D-05 0.952D-05-0.189D-04-0.124D-03-0.250D-03 0.510D-03
 Coeff:      0.411D-03-0.237D-03-0.996D-03 0.122D-02 0.315D-02-0.114D-01
 Coeff:     -0.194D-01 0.693D-02 0.829D-01 0.629D-01-0.232D+00-0.221D+00
 Coeff:      0.399D+00 0.929D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.89D-08 MaxDP=8.59D-06 DE=-4.53D-10 OVMax= 1.00D-05

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  6.91D-09    CP:  1.00D+00  2.04D+00  2.67D+00  3.00D+00  3.00D+00
                    CP:  2.20D+00  2.30D+00  1.38D+00
 E= -2847.30030071970     Delta-E=       -0.000000000193 Rises=F Damp=F
 DIIS: error= 4.73D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30030071970     IErMin=20 ErrMin= 4.73D-08
 ErrMax= 4.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-12 BMatP= 4.68D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.974D-06 0.861D-05-0.117D-05-0.973D-05-0.660D-04 0.128D-03
 Coeff-Com: -0.149D-03 0.172D-03-0.319D-04 0.358D-03-0.374D-04-0.453D-02
 Coeff-Com: -0.296D-02 0.319D-02 0.357D-01 0.131D-01-0.982D-01-0.128D+00
 Coeff-Com:  0.264D+00 0.918D+00
 Coeff:      0.974D-06 0.861D-05-0.117D-05-0.973D-05-0.660D-04 0.128D-03
 Coeff:     -0.149D-03 0.172D-03-0.319D-04 0.358D-03-0.374D-04-0.453D-02
 Coeff:     -0.296D-02 0.319D-02 0.357D-01 0.131D-01-0.982D-01-0.128D+00
 Coeff:      0.264D+00 0.918D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.52D-09 MaxDP=2.44D-06 DE=-1.93D-10 OVMax= 3.36D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  3.82D-09    CP:  1.00D+00  2.04D+00  2.67D+00  3.00D+00  3.00D+00
                    CP:  2.28D+00  2.45D+00  1.48D+00  1.34D+00
 E= -2847.30030071973     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 3.74D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30030071973     IErMin=20 ErrMin= 3.74D-08
 ErrMax= 3.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-12 BMatP= 8.57D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.304D-05 0.230D-04 0.450D-04-0.115D-03-0.415D-04 0.620D-04
 Coeff-Com:  0.175D-03-0.305D-03-0.488D-03 0.224D-02 0.274D-02-0.250D-02
 Coeff-Com: -0.150D-01-0.491D-02 0.512D-01 0.202D-01-0.107D+00-0.127D+00
 Coeff-Com:  0.189D+00 0.991D+00
 Coeff:      0.304D-05 0.230D-04 0.450D-04-0.115D-03-0.415D-04 0.620D-04
 Coeff:      0.175D-03-0.305D-03-0.488D-03 0.224D-02 0.274D-02-0.250D-02
 Coeff:     -0.150D-01-0.491D-02 0.512D-01 0.202D-01-0.107D+00-0.127D+00
 Coeff:      0.189D+00 0.991D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.90D-09 MaxDP=1.14D-06 DE=-2.55D-11 OVMax= 1.27D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.76D-09    CP:  1.00D+00  2.04D+00  2.67D+00  3.00D+00  3.00D+00
                    CP:  2.29D+00  2.51D+00  1.50D+00  1.58D+00  1.55D+00
 E= -2847.30030071976     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 2.37D-08 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30030071976     IErMin=20 ErrMin= 2.37D-08
 ErrMax= 2.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-13 BMatP= 2.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.499D-05 0.125D-04-0.115D-04-0.409D-04 0.732D-04 0.719D-05
 Coeff-Com: -0.167D-03-0.416D-03 0.933D-03 0.279D-02 0.743D-05-0.657D-02
 Coeff-Com: -0.130D-01 0.131D-01 0.336D-01 0.907D-02-0.102D+00-0.210D+00
 Coeff-Com:  0.167D+00 0.111D+01
 Coeff:      0.499D-05 0.125D-04-0.115D-04-0.409D-04 0.732D-04 0.719D-05
 Coeff:     -0.167D-03-0.416D-03 0.933D-03 0.279D-02 0.743D-05-0.657D-02
 Coeff:     -0.130D-01 0.131D-01 0.336D-01 0.907D-02-0.102D+00-0.210D+00
 Coeff:      0.167D+00 0.111D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.76D-09 MaxDP=1.15D-06 DE=-2.73D-11 OVMax= 7.76D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  1.13D-09    CP:  1.00D+00  2.04D+00  2.67D+00  3.00D+00  3.00D+00
                    CP:  2.29D+00  2.52D+00  1.52D+00  1.75D+00  1.99D+00
                    CP:  1.73D+00
 E= -2847.30030071969     Delta-E=        0.000000000071 Rises=F Damp=F
 DIIS: error= 1.51D-08 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2847.30030071976     IErMin=20 ErrMin= 1.51D-08
 ErrMax= 1.51D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-13 BMatP= 7.73D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.250D-05 0.714D-06-0.606D-05 0.184D-04-0.188D-04 0.714D-05
 Coeff-Com:  0.537D-04-0.164D-03-0.799D-04 0.114D-03 0.128D-02-0.117D-03
 Coeff-Com: -0.612D-02-0.166D-02 0.227D-01 0.203D-01-0.932D-01-0.326D+00
 Coeff-Com:  0.170D+00 0.121D+01
 Coeff:     -0.250D-05 0.714D-06-0.606D-05 0.184D-04-0.188D-04 0.714D-05
 Coeff:      0.537D-04-0.164D-03-0.799D-04 0.114D-03 0.128D-02-0.117D-03
 Coeff:     -0.612D-02-0.166D-02 0.227D-01 0.203D-01-0.932D-01-0.326D+00
 Coeff:      0.170D+00 0.121D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.38D-09 MaxDP=1.01D-06 DE= 7.09D-11 OVMax= 6.90D-07

 >>>>>>>>>> Convergence criterion not met.
 Error on total polarization charges =  0.00525
 SCF Done:  E(UwB97XD) =  -2847.30030072     A.U. after   33 cycles
            NFock= 32  Conv=0.24D-08     -V/T= 2.0304
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.763349295000D+03 PE=-2.197563276181D+04 EE= 8.739603769590D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Apr 23 13:43:09 2020, MaxMem= 16106127360 cpu:           27484.3 elap:            1187.4

## Split Here ##
 (Enter /mnt/data/applications/G16/g16/l502.exe)
 Two-electron integral symmetry not used.
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 16106127360 LenX= 16104987337 LenY= 16104428581
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FMM levels:  10  Number of levels for PrismC:   9
 Inv3:  Mode=1 IEnd=    70509312.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.89D-15 for   1536.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.33D-15 for   3892    353.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.89D-15 for   1536.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.26D-15 for   4028    844.
 E= -2811.96836211458    
 DIIS: error= 9.31D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2811.96836211458     IErMin= 1 ErrMin= 9.31D-02
 ErrMax= 9.31D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D+01 BMatP= 5.71D+01
 IDIUse=3 WtCom= 6.93D-02 WtEn= 9.31D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=    -1.043 Goal=   None    Shift=    0.000
 GapD=   -1.043 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=4.39D-02 MaxDP=5.16D+00              OVMax= 9.92D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.48D-03    CP:  9.96D-01
 E= -2822.53806917750     Delta-E=      -10.569707062923 Rises=F Damp=T
 DIIS: error= 6.86D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2822.53806917750     IErMin= 2 ErrMin= 6.86D-02
 ErrMax= 6.86D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D+01 BMatP= 5.71D+01
 IDIUse=3 WtCom= 3.14D-01 WtEn= 6.86D-01
 Coeff-Com: -0.130D+01 0.230D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.408D+00 0.141D+01
 Gap=     0.093 Goal=   None    Shift=    0.000
 Gap=    -0.114 Goal=   None    Shift=    0.000
 RMSDP=1.07D-02 MaxDP=1.06D+00 DE=-1.06D+01 OVMax= 9.44D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.93D-03    CP:  8.95D-01  1.67D+00
 E= -2825.93957375296     Delta-E=       -3.401504575464 Rises=F Damp=F
 DIIS: error= 6.56D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2825.93957375296     IErMin= 3 ErrMin= 6.56D-02
 ErrMax= 6.56D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D+01 BMatP= 2.52D+01
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.396D+00 0.193D-01 0.585D+00
 Coeff:      0.396D+00 0.193D-01 0.585D+00
 Gap=     0.125 Goal=   None    Shift=    0.000
 Gap=    -0.288 Goal=   None    Shift=    0.000
 RMSDP=1.22D-02 MaxDP=1.38D+00 DE=-3.40D+00 OVMax= 9.97D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.88D-03    CP:  9.02D-01  1.30D-01  2.65D-01
 E= -2845.37361416118     Delta-E=      -19.434040408216 Rises=F Damp=F
 DIIS: error= 3.25D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2845.37361416118     IErMin= 4 ErrMin= 3.25D-02
 ErrMax= 3.25D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D+00 BMatP= 2.52D+01
 IDIUse=3 WtCom= 6.75D-01 WtEn= 3.25D-01
 EnCoef did   100 forward-backward iterations
 Coeff-Com: -0.335D+00 0.731D+00 0.564D-01 0.548D+00
 Coeff-En:   0.105D+00 0.165D-02 0.000D+00 0.893D+00
 Coeff:     -0.192D+00 0.494D+00 0.381D-01 0.660D+00
 Gap=     0.511 Goal=   None    Shift=    0.000
 Gap=     0.121 Goal=   None    Shift=    0.000
 RMSDP=2.13D-03 MaxDP=2.97D-01 DE=-1.94D+01 OVMax= 7.74D-01

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.04D-03    CP:  9.00D-01  9.29D-02  2.47D-01  8.89D-01
 E= -2846.07693758367     Delta-E=       -0.703323422491 Rises=F Damp=F
 DIIS: error= 2.66D-02 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2846.07693758367     IErMin= 5 ErrMin= 2.66D-02
 ErrMax= 2.66D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D+00 BMatP= 7.40D+00
 IDIUse=3 WtCom= 7.34D-01 WtEn= 2.66D-01
 EnCoef did     2 forward-backward iterations
 Coeff-Com: -0.487D+00 0.853D+00-0.312D-01 0.126D+00 0.539D+00
 Coeff-En:   0.596D-01 0.000D+00 0.000D+00 0.259D+00 0.682D+00
 Coeff:     -0.341D+00 0.626D+00-0.229D-01 0.161D+00 0.577D+00
 Gap=     0.398 Goal=   None    Shift=    0.000
 Gap=     0.112 Goal=   None    Shift=    0.000
 RMSDP=1.07D-03 MaxDP=1.22D-01 DE=-7.03D-01 OVMax= 1.63D-01

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.37D-04    CP:  9.00D-01  9.12D-02  2.40D-01  9.06D-01  6.82D-01
 E= -2846.65289406119     Delta-E=       -0.575956477518 Rises=F Damp=F
 DIIS: error= 2.28D-02 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2846.65289406119     IErMin= 6 ErrMin= 2.28D-02
 ErrMax= 2.28D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D+00 BMatP= 5.55D+00
 IDIUse=3 WtCom= 7.72D-01 WtEn= 2.28D-01
 Coeff-Com: -0.398D+00 0.690D+00-0.237D-01-0.275D+00 0.854D-01 0.922D+00
 Coeff-En:   0.332D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.967D+00
 Coeff:     -0.300D+00 0.533D+00-0.183D-01-0.213D+00 0.659D-01 0.932D+00
 Gap=     0.369 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=4.74D-04 MaxDP=8.18D-02 DE=-5.76D-01 OVMax= 9.40D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.30D-04    CP:  9.00D-01  9.33D-02  2.33D-01  9.15D-01  6.83D-01
                    CP:  7.85D-01
 E= -2846.81313580728     Delta-E=       -0.160241746093 Rises=F Damp=F
 DIIS: error= 2.24D-02 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2846.81313580728     IErMin= 7 ErrMin= 2.24D-02
 ErrMax= 2.24D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D+00 BMatP= 2.87D+00
 IDIUse=3 WtCom= 7.76D-01 WtEn= 2.24D-01
 Coeff-Com: -0.108D+00 0.242D+00 0.136D-01-0.572D+00-0.658D+00 0.380D+00
 Coeff-Com:  0.170D+01
 Coeff-En:   0.224D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.978D+00
 Coeff:     -0.786D-01 0.188D+00 0.105D-01-0.444D+00-0.511D+00 0.295D+00
 Coeff:      0.154D+01
 Gap=     0.355 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=6.60D-04 MaxDP=1.04D-01 DE=-1.60D-01 OVMax= 1.17D-01

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.20D-04    CP:  9.00D-01  8.96D-02  2.18D-01  9.01D-01  6.33D-01
                    CP:  1.20D+00  1.14D+00
 E= -2847.13309819417     Delta-E=       -0.319962386888 Rises=F Damp=F
 DIIS: error= 9.73D-03 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2847.13309819417     IErMin= 8 ErrMin= 9.73D-03
 ErrMax= 9.73D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-01 BMatP= 2.23D+00
 IDIUse=3 WtCom= 9.03D-01 WtEn= 9.73D-02
 Coeff-Com:  0.500D-01-0.259D-01 0.141D-01-0.216D+00-0.217D+00-0.490D+00
 Coeff-Com:  0.789D+00 0.110D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.451D-01-0.234D-01 0.127D-01-0.195D+00-0.196D+00-0.443D+00
 Coeff:      0.712D+00 0.109D+01
 Gap=     0.354 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=4.57D-04 MaxDP=7.48D-02 DE=-3.20D-01 OVMax= 8.84D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.88D-04    CP:  9.01D-01  9.04D-02  2.12D-01  8.90D-01  6.25D-01
                    CP:  1.13D+00  1.64D+00  9.65D-01
 E= -2847.23213544858     Delta-E=       -0.099037254409 Rises=F Damp=F
 DIIS: error= 5.53D-03 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2847.23213544858     IErMin= 9 ErrMin= 5.53D-03
 ErrMax= 5.53D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-01 BMatP= 6.59D-01
 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.53D-02
 Coeff-Com:  0.476D-01-0.558D-01 0.130D-02 0.647D-01 0.197D+00-0.401D+00
 Coeff-Com: -0.285D+00 0.614D+00 0.817D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.450D-01-0.527D-01 0.123D-02 0.612D-01 0.186D+00-0.378D+00
 Coeff:     -0.270D+00 0.580D+00 0.827D+00
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=4.34D-04 MaxDP=1.14D-01 DE=-9.90D-02 OVMax= 1.30D-01

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.07D-04    CP:  9.02D-01  8.90D-02  2.07D-01  8.83D-01  6.19D-01
                    CP:  9.71D-01  1.56D+00  1.48D+00  1.07D+00
 E= -2847.27822459854     Delta-E=       -0.046089149964 Rises=F Damp=F
 DIIS: error= 3.94D-03 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2847.27822459854     IErMin=10 ErrMin= 3.94D-03
 ErrMax= 3.94D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-02 BMatP= 1.94D-01
 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.94D-02
 Coeff-Com: -0.189D-03 0.181D-02-0.169D-02 0.281D-01 0.879D-01-0.519D-01
 Coeff-Com: -0.737D-01 0.710D-01 0.296D+00 0.643D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.182D-03 0.174D-02-0.163D-02 0.270D-01 0.844D-01-0.498D-01
 Coeff:     -0.708D-01 0.682D-01 0.284D+00 0.657D+00
 Gap=     0.343 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.60D-04 MaxDP=2.26D-02 DE=-4.61D-02 OVMax= 3.43D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.13D-04    CP:  9.01D-01  8.77D-02  2.10D-01  8.84D-01  6.21D-01
                    CP:  9.19D-01  1.42D+00  1.36D+00  1.20D+00  1.10D+00
 E= -2847.29146882134     Delta-E=       -0.013244222800 Rises=F Damp=F
 DIIS: error= 1.72D-03 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2847.29146882134     IErMin=11 ErrMin= 1.72D-03
 ErrMax= 1.72D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-02 BMatP= 6.81D-02
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02
 Coeff-Com: -0.110D-01 0.166D-01-0.609D-03 0.461D-02 0.215D-01 0.367D-02
 Coeff-Com:  0.446D-01-0.200D-01 0.344D-01 0.205D+00 0.702D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.109D-01 0.163D-01-0.599D-03 0.453D-02 0.211D-01 0.361D-02
 Coeff:      0.439D-01-0.197D-01 0.338D-01 0.201D+00 0.707D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.02D-04 MaxDP=1.56D-02 DE=-1.32D-02 OVMax= 3.04D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.44D-05    CP:  9.01D-01  8.76D-02  2.12D-01  8.84D-01  6.18D-01
                    CP:  8.88D-01  1.35D+00  1.30D+00  1.20D+00  1.25D+00
                    CP:  1.44D+00
 E= -2847.29580551851     Delta-E=       -0.004336697168 Rises=F Damp=F
 DIIS: error= 5.84D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2847.29580551851     IErMin=12 ErrMin= 5.84D-04
 ErrMax= 5.84D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-03 BMatP= 1.37D-02
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.84D-03
 Coeff-Com: -0.967D-02 0.134D-01 0.960D-03 0.605D-02-0.264D-02-0.134D-01
 Coeff-Com:  0.215D-01-0.376D-01-0.877D-01-0.270D+00-0.291D-01 0.141D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.961D-02 0.134D-01 0.955D-03 0.601D-02-0.262D-02-0.134D-01
 Coeff:      0.213D-01-0.374D-01-0.872D-01-0.268D+00-0.289D-01 0.141D+01
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.67D-04 MaxDP=3.17D-02 DE=-4.34D-03 OVMax= 5.22D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.82D-05    CP:  9.01D-01  8.77D-02  2.14D-01  8.83D-01  6.07D-01
                    CP:  8.23D-01  1.27D+00  1.25D+00  1.26D+00  1.48D+00
                    CP:  2.31D+00  2.17D+00
 E= -2847.29956574817     Delta-E=       -0.003760229663 Rises=F Damp=F
 DIIS: error= 4.27D-04 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2847.29956574817     IErMin=13 ErrMin= 4.27D-04
 ErrMax= 4.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-04 BMatP= 2.80D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.27D-03
 Coeff-Com: -0.621D-02 0.881D-02 0.303D-03 0.873D-02 0.731D-02-0.170D-01
 Coeff-Com: -0.242D-01-0.411D-02-0.114D-01-0.902D-01-0.208D+00 0.403D+00
 Coeff-Com:  0.934D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.618D-02 0.878D-02 0.302D-03 0.870D-02 0.728D-02-0.169D-01
 Coeff:     -0.241D-01-0.409D-02-0.114D-01-0.898D-01-0.207D+00 0.401D+00
 Coeff:      0.934D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.04D-05 MaxDP=1.16D-02 DE=-3.76D-03 OVMax= 2.29D-02

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.90D-05    CP:  9.02D-01  8.78D-02  2.15D-01  8.82D-01  6.02D-01
                    CP:  7.99D-01  1.24D+00  1.23D+00  1.27D+00  1.56D+00
                    CP:  2.66D+00  2.80D+00  1.44D+00
 E= -2847.30027060467     Delta-E=       -0.000704856495 Rises=F Damp=F
 DIIS: error= 4.18D-04 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2847.30027060467     IErMin=14 ErrMin= 4.18D-04
 ErrMax= 4.18D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-04 BMatP= 6.72D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03
 Coeff-Com: -0.170D-02 0.253D-02-0.119D-03 0.387D-02 0.377D-02-0.167D-02
 Coeff-Com: -0.173D-01 0.197D-02 0.220D-01 0.959D-01 0.301D-01-0.412D+00
 Coeff-Com:  0.331D+00 0.941D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.170D-02 0.252D-02-0.119D-03 0.385D-02 0.376D-02-0.166D-02
 Coeff:     -0.172D-01 0.196D-02 0.219D-01 0.955D-01 0.300D-01-0.410D+00
 Coeff:      0.330D+00 0.941D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.36D-05 MaxDP=6.11D-03 DE=-7.05D-04 OVMax= 1.26D-02

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.24D-05    CP:  9.02D-01  8.79D-02  2.15D-01  8.82D-01  5.97D-01
                    CP:  7.94D-01  1.24D+00  1.24D+00  1.27D+00  1.58D+00
                    CP:  2.79D+00  3.00D+00  1.84D+00  1.32D+00
 E= -2847.30055534949     Delta-E=       -0.000284744827 Rises=F Damp=F
 DIIS: error= 1.63D-04 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2847.30055534949     IErMin=15 ErrMin= 1.63D-04
 ErrMax= 1.63D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-05 BMatP= 6.01D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03
 Coeff-Com:  0.588D-04-0.415D-04-0.111D-03-0.544D-03-0.130D-02 0.367D-02
 Coeff-Com:  0.194D-02-0.155D-02 0.736D-02 0.670D-01 0.815D-01-0.303D+00
 Coeff-Com: -0.118D+00 0.355D+00 0.908D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.587D-04-0.415D-04-0.111D-03-0.543D-03-0.130D-02 0.366D-02
 Coeff:      0.194D-02-0.155D-02 0.735D-02 0.669D-01 0.814D-01-0.302D+00
 Coeff:     -0.118D+00 0.354D+00 0.908D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.37D-05 MaxDP=4.67D-03 DE=-2.85D-04 OVMax= 8.06D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.10D-05    CP:  9.02D-01  8.80D-02  2.15D-01  8.82D-01  5.94D-01
                    CP:  7.89D-01  1.24D+00  1.24D+00  1.28D+00  1.61D+00
                    CP:  2.88D+00  3.00D+00  2.08D+00  1.73D+00  1.58D+00
 E= -2847.30064669226     Delta-E=       -0.000091342765 Rises=F Damp=F
 DIIS: error= 1.07D-04 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2847.30064669226     IErMin=16 ErrMin= 1.07D-04
 ErrMax= 1.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-05 BMatP= 6.97D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03
 Coeff-Com:  0.262D-03-0.367D-03-0.298D-04-0.814D-03-0.656D-03 0.736D-03
 Coeff-Com:  0.413D-02-0.130D-02-0.254D-02-0.916D-03 0.623D-02-0.627D-02
 Coeff-Com: -0.744D-01-0.727D-01 0.236D+00 0.913D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.262D-03-0.366D-03-0.298D-04-0.813D-03-0.655D-03 0.735D-03
 Coeff:      0.412D-02-0.130D-02-0.254D-02-0.915D-03 0.622D-02-0.626D-02
 Coeff:     -0.744D-01-0.726D-01 0.235D+00 0.913D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.25D-05 MaxDP=3.22D-03 DE=-9.13D-05 OVMax= 3.35D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.44D-06    CP:  9.02D-01  8.80D-02  2.15D-01  8.82D-01  5.94D-01
                    CP:  7.86D-01  1.23D+00  1.24D+00  1.28D+00  1.61D+00
                    CP:  2.92D+00  3.00D+00  2.18D+00  1.94D+00  2.08D+00
                    CP:  1.42D+00
 E= -2847.30067908361     Delta-E=       -0.000032391354 Rises=F Damp=F
 DIIS: error= 8.46D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2847.30067908361     IErMin=17 ErrMin= 8.46D-05
 ErrMax= 8.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-06 BMatP= 1.99D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.215D-03-0.349D-03 0.352D-04-0.603D-04 0.771D-03-0.133D-02
 Coeff-Com:  0.945D-04 0.628D-03-0.301D-02-0.288D-01-0.346D-01 0.137D+00
 Coeff-Com:  0.301D-01-0.160D+00-0.386D+00 0.751D-01 0.137D+01
 Coeff:      0.215D-03-0.349D-03 0.352D-04-0.603D-04 0.771D-03-0.133D-02
 Coeff:      0.945D-04 0.628D-03-0.301D-02-0.288D-01-0.346D-01 0.137D+00
 Coeff:      0.301D-01-0.160D+00-0.386D+00 0.751D-01 0.137D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.33D-05 MaxDP=4.12D-03 DE=-3.24D-05 OVMax= 3.51D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.69D-06    CP:  9.02D-01  8.80D-02  2.15D-01  8.82D-01  5.93D-01
                    CP:  7.84D-01  1.23D+00  1.24D+00  1.28D+00  1.62D+00
                    CP:  2.94D+00  3.00D+00  2.25D+00  2.19D+00  2.71D+00
                    CP:  1.88D+00  2.49D+00
 E= -2847.30070549852     Delta-E=       -0.000026414904 Rises=F Damp=F
 DIIS: error= 5.56D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2847.30070549852     IErMin=18 ErrMin= 5.56D-05
 ErrMax= 5.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-06 BMatP= 8.86D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-03 0.148D-03 0.189D-04 0.248D-03 0.469D-03-0.330D-03
 Coeff-Com: -0.228D-02 0.195D-02 0.185D-02-0.504D-02-0.142D-01 0.336D-01
 Coeff-Com:  0.508D-01 0.341D-01-0.240D+00-0.641D+00 0.403D+00 0.138D+01
 Coeff:     -0.104D-03 0.148D-03 0.189D-04 0.248D-03 0.469D-03-0.330D-03
 Coeff:     -0.228D-02 0.195D-02 0.185D-02-0.504D-02-0.142D-01 0.336D-01
 Coeff:      0.508D-01 0.341D-01-0.240D+00-0.641D+00 0.403D+00 0.138D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.33D-05 MaxDP=4.22D-03 DE=-2.64D-05 OVMax= 3.81D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.54D-06    CP:  9.02D-01  8.80D-02  2.15D-01  8.82D-01  5.93D-01
                    CP:  7.83D-01  1.23D+00  1.24D+00  1.28D+00  1.62D+00
                    CP:  2.95D+00  3.00D+00  2.31D+00  2.44D+00  3.00D+00
                    CP:  2.32D+00  3.00D+00  1.97D+00
 E= -2847.30072030805     Delta-E=       -0.000014809533 Rises=F Damp=F
 DIIS: error= 2.16D-05 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2847.30072030805     IErMin=19 ErrMin= 2.16D-05
 ErrMax= 2.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-07 BMatP= 5.38D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.489D-04 0.709D-04 0.113D-05 0.101D-03 0.492D-04-0.333D-04
 Coeff-Com: -0.759D-03 0.785D-03 0.186D-02 0.696D-02 0.323D-02-0.224D-01
 Coeff-Com:  0.349D-02 0.431D-01 0.157D-01-0.190D+00-0.185D+00 0.339D+00
 Coeff-Com:  0.984D+00
 Coeff:     -0.489D-04 0.709D-04 0.113D-05 0.101D-03 0.492D-04-0.333D-04
 Coeff:     -0.759D-03 0.785D-03 0.186D-02 0.696D-02 0.323D-02-0.224D-01
 Coeff:      0.349D-02 0.431D-01 0.157D-01-0.190D+00-0.185D+00 0.339D+00
 Coeff:      0.984D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.89D-06 MaxDP=1.58D-03 DE=-1.48D-05 OVMax= 1.43D-03

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.15D-06    CP:  9.02D-01  8.80D-02  2.15D-01  8.82D-01  5.93D-01
                    CP:  7.83D-01  1.23D+00  1.24D+00  1.28D+00  1.62D+00
                    CP:  2.96D+00  3.00D+00  2.33D+00  2.52D+00  3.00D+00
                    CP:  2.47D+00  3.00D+00  2.39D+00  1.56D+00
 E= -2847.30072253731     Delta-E=       -0.000002229255 Rises=F Damp=F
 DIIS: error= 1.04D-05 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30072253731     IErMin=20 ErrMin= 1.04D-05
 ErrMax= 1.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-07 BMatP= 8.95D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.276D-04 0.388D-04-0.258D-05-0.409D-04-0.117D-03-0.309D-04
 Coeff-Com:  0.364D-03-0.127D-03 0.288D-03 0.478D-02 0.432D-02-0.201D-01
 Coeff-Com: -0.119D-01 0.958D-02 0.773D-01 0.110D+00-0.199D+00-0.265D+00
 Coeff-Com:  0.430D+00 0.861D+00
 Coeff:     -0.276D-04 0.388D-04-0.258D-05-0.409D-04-0.117D-03-0.309D-04
 Coeff:      0.364D-03-0.127D-03 0.288D-03 0.478D-02 0.432D-02-0.201D-01
 Coeff:     -0.119D-01 0.958D-02 0.773D-01 0.110D+00-0.199D+00-0.265D+00
 Coeff:      0.430D+00 0.861D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.06D-06 MaxDP=6.65D-04 DE=-2.23D-06 OVMax= 5.76D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2847.30072305435     Delta-E=       -0.000000517044 Rises=F Damp=F
 DIIS: error= 5.34D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30072305435     IErMin=20 ErrMin= 5.34D-06
 ErrMax= 5.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 3.41D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-06-0.165D-05-0.391D-04-0.484D-04 0.515D-04 0.277D-03
 Coeff-Com: -0.315D-03-0.632D-03-0.688D-03 0.405D-03 0.110D-02-0.363D-02
 Coeff-Com: -0.106D-01 0.155D-01 0.834D-01-0.115D-02-0.161D+00-0.202D+00
 Coeff-Com:  0.240D+00 0.104D+01
 Coeff:      0.108D-06-0.165D-05-0.391D-04-0.484D-04 0.515D-04 0.277D-03
 Coeff:     -0.315D-03-0.632D-03-0.688D-03 0.405D-03 0.110D-02-0.363D-02
 Coeff:     -0.106D-01 0.155D-01 0.834D-01-0.115D-02-0.161D+00-0.202D+00
 Coeff:      0.240D+00 0.104D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.17D-06 MaxDP=3.71D-04 DE=-5.17D-07 OVMax= 2.89D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.17D-06    CP:  1.00D+00
 E= -2847.30072323500     Delta-E=       -0.000000180647 Rises=F Damp=F
 DIIS: error= 3.70D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30072323500     IErMin=20 ErrMin= 3.70D-06
 ErrMax= 3.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-08 BMatP= 1.00D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.488D-06 0.323D-05 0.113D-04 0.720D-04-0.267D-04-0.135D-03
 Coeff-Com: -0.493D-03-0.189D-02-0.885D-03 0.753D-02 0.175D-02-0.865D-02
 Coeff-Com: -0.160D-01-0.145D-03 0.535D-01 0.197D-01-0.186D+00-0.153D+00
 Coeff-Com:  0.328D+00 0.957D+00
 Coeff:     -0.488D-06 0.323D-05 0.113D-04 0.720D-04-0.267D-04-0.135D-03
 Coeff:     -0.493D-03-0.189D-02-0.885D-03 0.753D-02 0.175D-02-0.865D-02
 Coeff:     -0.160D-01-0.145D-03 0.535D-01 0.197D-01-0.186D+00-0.153D+00
 Coeff:      0.328D+00 0.957D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.06D-07 MaxDP=1.73D-04 DE=-1.81D-07 OVMax= 1.30D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.61D-07    CP:  1.00D+00  1.47D+00
 E= -2847.30072330103     Delta-E=       -0.000000066037 Rises=F Damp=F
 DIIS: error= 2.73D-06 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30072330103     IErMin=20 ErrMin= 2.73D-06
 ErrMax= 2.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 4.10D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-04 0.182D-04 0.103D-04-0.111D-03 0.928D-04 0.119D-03
 Coeff-Com:  0.117D-04-0.201D-03 0.801D-03 0.858D-03 0.174D-02-0.630D-02
 Coeff-Com: -0.268D-01 0.498D-02 0.541D-01 0.627D-01-0.957D-01-0.368D+00
 Coeff-Com:  0.724D-01 0.130D+01
 Coeff:      0.177D-04 0.182D-04 0.103D-04-0.111D-03 0.928D-04 0.119D-03
 Coeff:      0.117D-04-0.201D-03 0.801D-03 0.858D-03 0.174D-02-0.630D-02
 Coeff:     -0.268D-01 0.498D-02 0.541D-01 0.627D-01-0.957D-01-0.368D+00
 Coeff:      0.724D-01 0.130D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.11D-07 MaxDP=1.76D-04 DE=-6.60D-08 OVMax= 1.31D-04

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.69D-07    CP:  1.00D+00  1.79D+00  2.13D+00
 E= -2847.30072333969     Delta-E=       -0.000000038661 Rises=F Damp=F
 DIIS: error= 1.77D-06 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30072333969     IErMin=20 ErrMin= 1.77D-06
 ErrMax= 1.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-09 BMatP= 1.30D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-05-0.463D-04 0.466D-05 0.102D-03 0.279D-03 0.872D-03
 Coeff-Com:  0.161D-03-0.341D-02-0.517D-03 0.441D-02 0.585D-02-0.359D-02
 Coeff-Com: -0.206D-01-0.140D-02 0.856D-01 0.399D-01-0.203D+00-0.360D+00
 Coeff-Com:  0.272D+00 0.118D+01
 Coeff:      0.171D-05-0.463D-04 0.466D-05 0.102D-03 0.279D-03 0.872D-03
 Coeff:      0.161D-03-0.341D-02-0.517D-03 0.441D-02 0.585D-02-0.359D-02
 Coeff:     -0.206D-01-0.140D-02 0.856D-01 0.399D-01-0.203D+00-0.360D+00
 Coeff:      0.272D+00 0.118D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.78D-07 MaxDP=1.45D-04 DE=-3.87D-08 OVMax= 1.06D-04

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.01D-07    CP:  1.00D+00  1.99D+00  3.00D+00  1.90D+00
 E= -2847.30072335796     Delta-E=       -0.000000018266 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30072335796     IErMin=20 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 7.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.348D-04 0.292D-04-0.768D-06 0.886D-04 0.331D-03 0.864D-04
 Coeff-Com: -0.170D-02 0.727D-04 0.183D-02 0.374D-02 0.576D-02-0.857D-02
 Coeff-Com: -0.165D-01 0.131D-02 0.484D-01 0.805D-01-0.123D+00-0.477D+00
 Coeff-Com:  0.319D+00 0.117D+01
 Coeff:     -0.348D-04 0.292D-04-0.768D-06 0.886D-04 0.331D-03 0.864D-04
 Coeff:     -0.170D-02 0.727D-04 0.183D-02 0.374D-02 0.576D-02-0.857D-02
 Coeff:     -0.165D-01 0.131D-02 0.484D-01 0.805D-01-0.123D+00-0.477D+00
 Coeff:      0.319D+00 0.117D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.78D-07 MaxDP=1.12D-04 DE=-1.83D-08 OVMax= 7.93D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.87D-07    CP:  1.00D+00  2.11D+00  3.00D+00  2.66D+00  1.83D+00
 E= -2847.30072336537     Delta-E=       -0.000000007414 Rises=F Damp=F
 DIIS: error= 5.07D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30072336537     IErMin=20 ErrMin= 5.07D-07
 ErrMax= 5.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-10 BMatP= 2.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.496D-05-0.254D-04-0.496D-04-0.217D-03 0.478D-04 0.804D-03
 Coeff-Com:  0.230D-03-0.108D-02-0.152D-02 0.979D-03 0.467D-02 0.348D-03
 Coeff-Com: -0.234D-01 0.874D-03 0.578D-01 0.850D-01-0.169D+00-0.342D+00
 Coeff-Com:  0.200D+00 0.119D+01
 Coeff:      0.496D-05-0.254D-04-0.496D-04-0.217D-03 0.478D-04 0.804D-03
 Coeff:      0.230D-03-0.108D-02-0.152D-02 0.979D-03 0.467D-02 0.348D-03
 Coeff:     -0.234D-01 0.874D-03 0.578D-01 0.850D-01-0.169D+00-0.342D+00
 Coeff:      0.200D+00 0.119D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.76D-07 MaxDP=7.04D-05 DE=-7.41D-09 OVMax= 5.02D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.93D-08    CP:  1.00D+00  2.16D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  1.68D+00
 E= -2847.30072336788     Delta-E=       -0.000000002507 Rises=F Damp=F
 DIIS: error= 2.19D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30072336788     IErMin=20 ErrMin= 2.19D-07
 ErrMax= 2.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 7.75D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.409D-05-0.337D-04-0.135D-03-0.131D-04 0.436D-03-0.355D-04
 Coeff-Com: -0.750D-03-0.605D-03 0.801D-03 0.184D-02 0.494D-03-0.651D-02
 Coeff-Com: -0.438D-02 0.370D-02 0.373D-01 0.427D-01-0.115D+00-0.192D+00
 Coeff-Com:  0.133D+00 0.110D+01
 Coeff:     -0.409D-05-0.337D-04-0.135D-03-0.131D-04 0.436D-03-0.355D-04
 Coeff:     -0.750D-03-0.605D-03 0.801D-03 0.184D-02 0.494D-03-0.651D-02
 Coeff:     -0.438D-02 0.370D-02 0.373D-01 0.427D-01-0.115D+00-0.192D+00
 Coeff:      0.133D+00 0.110D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.47D-08 MaxDP=2.04D-05 DE=-2.51D-09 OVMax= 1.63D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  3.44D-08    CP:  1.00D+00  2.18D+00  3.00D+00  3.00D+00  2.60D+00
                    CP:  1.85D+00  1.43D+00
 E= -2847.30072336813     Delta-E=       -0.000000000247 Rises=F Damp=F
 DIIS: error= 8.80D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30072336813     IErMin=20 ErrMin= 8.80D-08
 ErrMax= 8.80D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-11 BMatP= 1.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.890D-05-0.289D-04-0.120D-04 0.796D-04-0.639D-04-0.198D-03
 Coeff-Com: -0.333D-05 0.463D-03 0.146D-03-0.483D-03 0.379D-03-0.112D-02
 Coeff-Com: -0.464D-02-0.206D-03 0.329D-01 0.200D-01-0.836D-01-0.177D+00
 Coeff-Com:  0.374D+00 0.840D+00
 Coeff:     -0.890D-05-0.289D-04-0.120D-04 0.796D-04-0.639D-04-0.198D-03
 Coeff:     -0.333D-05 0.463D-03 0.146D-03-0.483D-03 0.379D-03-0.112D-02
 Coeff:     -0.464D-02-0.206D-03 0.329D-01 0.200D-01-0.836D-01-0.177D+00
 Coeff:      0.374D+00 0.840D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.71D-08 MaxDP=3.87D-06 DE=-2.47D-10 OVMax= 4.53D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  5.72D-09    CP:  1.00D+00  2.19D+00  3.00D+00  3.00D+00  2.66D+00
                    CP:  1.90D+00  1.58D+00  1.26D+00
 E= -2847.30072336815     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 5.07D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30072336815     IErMin=20 ErrMin= 5.07D-08
 ErrMax= 5.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-12 BMatP= 3.97D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.290D-05-0.812D-05 0.307D-04-0.443D-05-0.193D-04-0.545D-04
 Coeff-Com: -0.340D-04 0.766D-04-0.789D-04 0.748D-03 0.678D-05-0.150D-02
 Coeff-Com: -0.500D-02 0.132D-02 0.234D-01 0.106D-01-0.683D-01-0.931D-01
 Coeff-Com:  0.180D+00 0.952D+00
 Coeff:     -0.290D-05-0.812D-05 0.307D-04-0.443D-05-0.193D-04-0.545D-04
 Coeff:     -0.340D-04 0.766D-04-0.789D-04 0.748D-03 0.678D-05-0.150D-02
 Coeff:     -0.500D-02 0.132D-02 0.234D-01 0.106D-01-0.683D-01-0.931D-01
 Coeff:      0.180D+00 0.952D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.85D-09 MaxDP=1.47D-06 DE=-2.00D-11 OVMax= 1.78D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  3.76D-09    CP:  1.00D+00  2.19D+00  3.00D+00  3.00D+00  2.67D+00
                    CP:  1.91D+00  1.66D+00  1.31D+00  1.52D+00
 E= -2847.30072336823     Delta-E=       -0.000000000084 Rises=F Damp=F
 DIIS: error= 3.87D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30072336823     IErMin=20 ErrMin= 3.87D-08
 ErrMax= 3.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-12 BMatP= 9.43D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.894D-06 0.328D-05 0.194D-04 0.194D-04-0.332D-04-0.630D-04
 Coeff-Com:  0.744D-04 0.941D-04-0.557D-03 0.799D-05 0.201D-02 0.204D-02
 Coeff-Com: -0.831D-02-0.787D-02 0.179D-01 0.472D-01-0.965D-01-0.217D+00
 Coeff-Com:  0.795D-01 0.118D+01
 Coeff:      0.894D-06 0.328D-05 0.194D-04 0.194D-04-0.332D-04-0.630D-04
 Coeff:      0.744D-04 0.941D-04-0.557D-03 0.799D-05 0.201D-02 0.204D-02
 Coeff:     -0.831D-02-0.787D-02 0.179D-01 0.472D-01-0.965D-01-0.217D+00
 Coeff:      0.795D-01 0.118D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.15D-09 MaxDP=1.18D-06 DE=-8.37D-11 OVMax= 1.51D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.93D-09    CP:  1.00D+00  2.19D+00  3.00D+00  3.00D+00  2.68D+00
                    CP:  1.91D+00  1.68D+00  1.35D+00  2.06D+00  1.78D+00
 E= -2847.30072336827     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 2.78D-08 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30072336827     IErMin=20 ErrMin= 2.78D-08
 ErrMax= 2.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 2.51D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.676D-07 0.194D-04 0.176D-04-0.357D-04-0.844D-04 0.884D-04
 Coeff-Com:  0.194D-03-0.614D-03-0.175D-03 0.145D-02 0.239D-02-0.615D-02
 Coeff-Com: -0.111D-01 0.103D-01 0.494D-01-0.278D-01-0.153D+00-0.248D+00
 Coeff-Com:  0.364D+00 0.102D+01
 Coeff:     -0.676D-07 0.194D-04 0.176D-04-0.357D-04-0.844D-04 0.884D-04
 Coeff:      0.194D-03-0.614D-03-0.175D-03 0.145D-02 0.239D-02-0.615D-02
 Coeff:     -0.111D-01 0.103D-01 0.494D-01-0.278D-01-0.153D+00-0.248D+00
 Coeff:      0.364D+00 0.102D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.81D-09 MaxDP=1.11D-06 DE=-3.46D-11 OVMax= 1.14D-06

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  1.10D-09    CP:  1.00D+00  2.19D+00  3.00D+00  3.00D+00  2.68D+00
                    CP:  1.92D+00  1.69D+00  1.36D+00  2.43D+00  2.42D+00
                    CP:  1.85D+00
 E= -2847.30072336821     Delta-E=        0.000000000058 Rises=F Damp=F
 DIIS: error= 1.89D-08 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2847.30072336827     IErMin=20 ErrMin= 1.89D-08
 ErrMax= 1.89D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-13 BMatP= 1.21D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-04-0.113D-04 0.185D-04 0.210D-04-0.375D-04-0.206D-04
 Coeff-Com:  0.246D-03-0.584D-04-0.861D-03-0.622D-04 0.519D-02 0.253D-03
 Coeff-Com: -0.125D-01-0.164D-01 0.554D-01 0.891D-01-0.965D-01-0.519D+00
 Coeff-Com:  0.113D+00 0.138D+01
 Coeff:     -0.113D-04-0.113D-04 0.185D-04 0.210D-04-0.375D-04-0.206D-04
 Coeff:      0.246D-03-0.584D-04-0.861D-03-0.622D-04 0.519D-02 0.253D-03
 Coeff:     -0.125D-01-0.164D-01 0.554D-01 0.891D-01-0.965D-01-0.519D+00
 Coeff:      0.113D+00 0.138D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.88D-09 MaxDP=1.21D-06 DE= 5.82D-11 OVMax= 1.11D-06

 >>>>>>>>>> Convergence criterion not met.
 Error on total polarization charges =  0.00513
 SCF Done:  E(UwB97XD) =  -2847.30072337     A.U. after   33 cycles
            NFock= 32  Conv=0.39D-08     -V/T= 2.0304
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.763426201017D+03 PE=-2.195057045208D+04 EE= 8.727023439309D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Apr 23 14:05:45 2020, MaxMem= 16106127360 cpu:           27485.9 elap:            1187.4

## Split Here ##
 (Enter /mnt/data/applications/G16/g16/l502.exe)
 Two-electron integral symmetry not used.
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 16106127360 LenX= 16104987337 LenY= 16104428581
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FMM levels:  10  Number of levels for PrismC:   9
 Inv3:  Mode=1 IEnd=    70131675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.22D-15 for   1368.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.07D-15 for   4088    811.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.11D-15 for    490.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.61D-15 for   4225   4197.
 E= -2811.95928459588    
 DIIS: error= 9.77D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2811.95928459588     IErMin= 1 ErrMin= 9.77D-02
 ErrMax= 9.77D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D+01 BMatP= 5.70D+01
 IDIUse=3 WtCom= 2.29D-02 WtEn= 9.77D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.353 Goal=   None    Shift=    0.000
 Gap=    -1.041 Goal=   None    Shift=    0.000
 GapD=   -1.041 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=4.38D-02 MaxDP=5.12D+00              OVMax= 9.92D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.48D-03    CP:  9.96D-01
 E= -2822.52953209995     Delta-E=      -10.570247504073 Rises=F Damp=T
 DIIS: error= 7.21D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2822.52953209995     IErMin= 2 ErrMin= 7.21D-02
 ErrMax= 7.21D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D+01 BMatP= 5.70D+01
 IDIUse=3 WtCom= 2.79D-01 WtEn= 7.21D-01
 Coeff-Com: -0.130D+01 0.230D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.363D+00 0.136D+01
 Gap=     0.106 Goal=   None    Shift=    0.000
 Gap=    -0.132 Goal=   None    Shift=    0.000
 RMSDP=1.12D-02 MaxDP=1.08D+00 DE=-1.06D+01 OVMax= 9.50D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.03D-02    CP:  8.95D-01  1.78D+00
 E= -2823.00536986568     Delta-E=       -0.475837765727 Rises=F Damp=F
 DIIS: error= 6.48D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2823.00536986568     IErMin= 3 ErrMin= 6.48D-02
 ErrMax= 6.48D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D+01 BMatP= 2.51D+01
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.417D+00 0.210D-01 0.562D+00
 Coeff:      0.417D+00 0.210D-01 0.562D+00
 Gap=    -0.063 Goal=   None    Shift=    0.000
 Gap=    -0.175 Goal=   None    Shift=    0.000
 RMSDP=1.29D-02 MaxDP=1.51D+00 DE=-4.76D-01 OVMax= 9.91D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.96D-03    CP:  9.02D-01  1.30D-01  2.50D-01
 E= -2845.41145152448     Delta-E=      -22.406081658799 Rises=F Damp=F
 DIIS: error= 3.40D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2845.41145152448     IErMin= 4 ErrMin= 3.40D-02
 ErrMax= 3.40D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D+00 BMatP= 2.51D+01
 IDIUse=3 WtCom= 6.60D-01 WtEn= 3.40D-01
 EnCoef did   100 forward-backward iterations
 Coeff-Com: -0.425D+00 0.839D+00 0.349D-01 0.551D+00
 Coeff-En:   0.978D-01 0.158D-02 0.000D+00 0.901D+00
 Coeff:     -0.247D+00 0.554D+00 0.230D-01 0.670D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.129 Goal=   None    Shift=    0.000
 RMSDP=1.88D-03 MaxDP=2.54D-01 DE=-2.24D+01 OVMax= 5.44D-01

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.78D-03    CP:  9.00D-01  9.31D-02  2.27D-01  8.94D-01
 E= -2846.37001494707     Delta-E=       -0.958563422599 Rises=F Damp=F
 DIIS: error= 2.36D-02 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2846.37001494707     IErMin= 5 ErrMin= 2.36D-02
 ErrMax= 2.36D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D+00 BMatP= 7.21D+00
 IDIUse=3 WtCom= 7.64D-01 WtEn= 2.36D-01
 Coeff-Com: -0.437D+00 0.775D+00-0.289D-01 0.793D-01 0.611D+00
 Coeff-En:   0.418D-01 0.000D+00 0.000D+00 0.000D+00 0.958D+00
 Coeff:     -0.324D+00 0.592D+00-0.221D-01 0.606D-01 0.693D+00
 Gap=     0.475 Goal=   None    Shift=    0.000
 Gap=     0.185 Goal=   None    Shift=    0.000
 RMSDP=1.07D-03 MaxDP=2.22D-01 DE=-9.59D-01 OVMax= 3.46D-01

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.44D-04    CP:  9.00D-01  9.32D-02  2.19D-01  9.23D-01  6.37D-01
 E= -2846.55248585115     Delta-E=       -0.182470904072 Rises=F Damp=F
 DIIS: error= 2.54D-02 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2846.55248585115     IErMin= 5 ErrMin= 2.36D-02
 ErrMax= 2.54D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D+00 BMatP= 4.09D+00
 IDIUse=3 WtCom= 7.64D-01 WtEn= 2.36D-01
 EnCoef did     2 forward-backward iterations
 Coeff-Com: -0.363D+00 0.634D+00-0.298D-01-0.296D+00 0.402D+00 0.652D+00
 Coeff-En:   0.357D-01 0.000D+00 0.000D+00 0.000D+00 0.250D+00 0.714D+00
 Coeff:     -0.268D+00 0.484D+00-0.228D-01-0.226D+00 0.366D+00 0.667D+00
 Gap=     0.438 Goal=   None    Shift=    0.000
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=8.20D-04 MaxDP=2.08D-01 DE=-1.82D-01 OVMax= 3.23D-01

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.64D-04    CP:  9.00D-01  9.13D-02  2.13D-01  9.12D-01  8.06D-01
                    CP:  3.99D-01
 E= -2846.81436858737     Delta-E=       -0.261882736224 Rises=F Damp=F
 DIIS: error= 1.92D-02 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2846.81436858737     IErMin= 7 ErrMin= 1.92D-02
 ErrMax= 1.92D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D+00 BMatP= 3.36D+00
 IDIUse=3 WtCom= 8.08D-01 WtEn= 1.92D-01
 EnCoef did     3 forward-backward iterations
 Coeff-Com: -0.556D-01 0.146D+00 0.133D-01-0.664D+00-0.541D+00 0.700D+00
 Coeff-Com:  0.140D+01
 Coeff-En:   0.189D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.322D-01
 Coeff-En:   0.949D+00
 Coeff:     -0.413D-01 0.118D+00 0.108D-01-0.536D+00-0.437D+00 0.572D+00
 Coeff:      0.131D+01
 Gap=     0.446 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=8.51D-04 MaxDP=1.17D-01 DE=-2.62D-01 OVMax= 2.73D-01

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.45D-04    CP:  9.01D-01  9.02D-02  1.95D-01  8.94D-01  7.69D-01
                    CP:  1.00D+00  1.09D+00
 E= -2847.18599603285     Delta-E=       -0.371627445480 Rises=F Damp=F
 DIIS: error= 7.11D-03 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2847.18599603285     IErMin= 8 ErrMin= 7.11D-03
 ErrMax= 7.11D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-01 BMatP= 2.16D+00
 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.11D-02
 Coeff-Com:  0.568D-01-0.528D-01 0.147D-01-0.206D+00-0.282D+00-0.575D-01
 Coeff-Com:  0.635D+00 0.891D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.528D-01-0.491D-01 0.136D-01-0.191D+00-0.262D+00-0.534D-01
 Coeff:      0.590D+00 0.899D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.247 Goal=   None    Shift=    0.000
 RMSDP=4.46D-04 MaxDP=8.86D-02 DE=-3.72D-01 OVMax= 1.32D-01

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.77D-04    CP:  9.02D-01  8.89D-02  1.91D-01  8.78D-01  7.65D-01
                    CP:  8.77D-01  1.43D+00  1.04D+00
 E= -2847.26033702647     Delta-E=       -0.074340993624 Rises=F Damp=F
 DIIS: error= 2.43D-03 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2847.26033702647     IErMin= 9 ErrMin= 2.43D-03
 ErrMax= 2.43D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-02 BMatP= 3.51D-01
 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02
 Coeff-Com:  0.178D-04 0.625D-02-0.813D-03 0.462D-01 0.121D+00-0.126D+00
 Coeff-Com: -0.122D+00 0.316D+00 0.760D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.174D-04 0.610D-02-0.793D-03 0.451D-01 0.118D+00-0.123D+00
 Coeff:     -0.119D+00 0.309D+00 0.765D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.252 Goal=   None    Shift=    0.000
 RMSDP=2.64D-04 MaxDP=4.53D-02 DE=-7.43D-02 OVMax= 8.39D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.12D-04    CP:  9.02D-01  8.84D-02  1.93D-01  8.77D-01  7.58D-01
                    CP:  7.86D-01  1.24D+00  1.15D+00  1.11D+00
 E= -2847.28357992162     Delta-E=       -0.023242895142 Rises=F Damp=F
 DIIS: error= 1.53D-03 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2847.28357992162     IErMin=10 ErrMin= 1.53D-03
 ErrMax= 1.53D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-03 BMatP= 6.33D-02
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02
 Coeff-Com: -0.660D-02 0.102D-01-0.815D-03 0.335D-01 0.797D-01-0.398D-01
 Coeff-Com: -0.879D-01 0.441D-01 0.276D+00 0.692D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.649D-02 0.100D-01-0.803D-03 0.329D-01 0.785D-01-0.392D-01
 Coeff:     -0.865D-01 0.434D-01 0.272D+00 0.696D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.267 Goal=   None    Shift=    0.000
 RMSDP=1.50D-04 MaxDP=3.68D-02 DE=-2.32D-02 OVMax= 6.06D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.10D-05    CP:  9.02D-01  8.75D-02  1.94D-01  8.75D-01  7.47D-01
                    CP:  7.48D-01  1.18D+00  1.17D+00  1.33D+00  1.32D+00
 E= -2847.29017414065     Delta-E=       -0.006594219032 Rises=F Damp=F
 DIIS: error= 1.64D-03 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2847.29017414065     IErMin=10 ErrMin= 1.53D-03
 ErrMax= 1.64D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-02 BMatP= 9.44D-03
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02
 Coeff-Com: -0.141D-01 0.199D-01-0.258D-03-0.830D-03 0.153D-01 0.266D-01
 Coeff-Com:  0.198D-01-0.426D-01-0.120D+00 0.278D+00 0.818D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.139D-01 0.196D-01-0.254D-03-0.817D-03 0.150D-01 0.261D-01
 Coeff:      0.195D-01-0.420D-01-0.118D+00 0.274D+00 0.821D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.40D-04 MaxDP=2.18D-02 DE=-6.59D-03 OVMax= 4.66D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.80D-05    CP:  9.02D-01  8.73D-02  1.96D-01  8.74D-01  7.40D-01
                    CP:  7.13D-01  1.09D+00  1.12D+00  1.42D+00  1.76D+00
                    CP:  1.50D+00
 E= -2847.29580973309     Delta-E=       -0.005635592439 Rises=F Damp=F
 DIIS: error= 7.10D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2847.29580973309     IErMin=12 ErrMin= 7.10D-04
 ErrMax= 7.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-03 BMatP= 9.44D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.10D-03
 Coeff-Com: -0.940D-02 0.130D-01 0.812D-03-0.506D-02-0.194D-01 0.159D-01
 Coeff-Com:  0.211D-01-0.394D-01-0.199D+00-0.290D+00-0.278D-01 0.154D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.934D-02 0.129D-01 0.807D-03-0.502D-02-0.192D-01 0.158D-01
 Coeff:      0.209D-01-0.391D-01-0.198D+00-0.288D+00-0.276D-01 0.154D+01
 Gap=     0.354 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.11D-04 MaxDP=3.40D-02 DE=-5.64D-03 OVMax= 6.86D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.02D-05    CP:  9.02D-01  8.77D-02  1.99D-01  8.72D-01  7.27D-01
                    CP:  6.62D-01  9.80D-01  1.06D+00  1.55D+00  2.40D+00
                    CP:  2.56D+00  2.27D+00
 E= -2847.29943841507     Delta-E=       -0.003628681978 Rises=F Damp=F
 DIIS: error= 7.92D-04 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2847.29943841507     IErMin=12 ErrMin= 7.10D-04
 ErrMax= 7.92D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-03 BMatP= 1.74D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.10D-03
 Coeff-Com: -0.550D-02 0.797D-02 0.244D-03 0.327D-02-0.328D-02-0.157D-02
 Coeff-Com: -0.140D-01-0.168D-01-0.428D-01-0.123D+00 0.185D-01 0.511D+00
 Coeff-Com:  0.666D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.546D-02 0.791D-02 0.242D-03 0.325D-02-0.326D-02-0.156D-02
 Coeff:     -0.139D-01-0.167D-01-0.425D-01-0.122D+00 0.184D-01 0.507D+00
 Coeff:      0.668D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.63D-05 MaxDP=5.04D-03 DE=-3.63D-03 OVMax= 8.04D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.60D-05    CP:  9.02D-01  8.77D-02  1.99D-01  8.71D-01  7.25D-01
                    CP:  6.64D-01  9.80D-01  1.06D+00  1.57D+00  2.42D+00
                    CP:  2.69D+00  2.53D+00  1.14D+00
 E= -2847.29990099210     Delta-E=       -0.000462577034 Rises=F Damp=F
 DIIS: error= 5.80D-04 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2847.29990099210     IErMin=14 ErrMin= 5.80D-04
 ErrMax= 5.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 1.74D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.80D-03
 Coeff-Com: -0.128D-02 0.208D-02-0.126D-03 0.214D-02 0.154D-02-0.299D-03
 Coeff-Com: -0.105D-01-0.110D-01 0.714D-02 0.282D-01 0.270D+00-0.461D+00
 Coeff-Com: -0.168D+00 0.134D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.128D-02 0.206D-02-0.125D-03 0.212D-02 0.153D-02-0.297D-03
 Coeff:     -0.104D-01-0.109D-01 0.709D-02 0.280D-01 0.269D+00-0.458D+00
 Coeff:     -0.167D+00 0.134D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.70D-05 MaxDP=8.90D-03 DE=-4.63D-04 OVMax= 1.09D-02

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.36D-05    CP:  9.02D-01  8.77D-02  1.98D-01  8.71D-01  7.22D-01
                    CP:  6.66D-01  9.82D-01  1.07D+00  1.58D+00  2.45D+00
                    CP:  2.89D+00  2.77D+00  1.49D+00  2.01D+00
 E= -2847.30036059889     Delta-E=       -0.000459606787 Rises=F Damp=F
 DIIS: error= 2.18D-04 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2847.30036059889     IErMin=15 ErrMin= 2.18D-04
 ErrMax= 2.18D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 1.04D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.18D-03
 Coeff-Com:  0.769D-03-0.102D-02-0.146D-03-0.846D-03 0.106D-02 0.222D-02
 Coeff-Com:  0.297D-02-0.283D-02-0.609D-03 0.453D-01 0.150D+00-0.388D+00
 Coeff-Com: -0.375D+00 0.461D+00 0.111D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.767D-03-0.102D-02-0.146D-03-0.844D-03 0.106D-02 0.222D-02
 Coeff:      0.296D-02-0.282D-02-0.608D-03 0.452D-01 0.149D+00-0.388D+00
 Coeff:     -0.374D+00 0.460D+00 0.111D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.03D-05 MaxDP=1.06D-02 DE=-4.60D-04 OVMax= 1.12D-02

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.23D-05    CP:  9.02D-01  8.77D-02  1.98D-01  8.70D-01  7.19D-01
                    CP:  6.63D-01  9.75D-01  1.06D+00  1.60D+00  2.51D+00
                    CP:  3.00D+00  3.00D+00  1.84D+00  3.00D+00  1.85D+00
 E= -2847.30061473869     Delta-E=       -0.000254139804 Rises=F Damp=F
 DIIS: error= 1.99D-04 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2847.30061473869     IErMin=16 ErrMin= 1.99D-04
 ErrMax= 1.99D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-05 BMatP= 1.24D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03
 Coeff-Com:  0.828D-03-0.119D-02-0.180D-04-0.613D-03 0.685D-03 0.887D-04
 Coeff-Com:  0.264D-02 0.358D-02 0.439D-03 0.926D-03-0.647D-01 0.266D-01
 Coeff-Com:  0.285D-01-0.228D+00 0.249D+00 0.981D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.826D-03-0.119D-02-0.179D-04-0.612D-03 0.683D-03 0.885D-04
 Coeff:      0.264D-02 0.357D-02 0.438D-03 0.924D-03-0.646D-01 0.266D-01
 Coeff:      0.285D-01-0.228D+00 0.249D+00 0.981D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.46D-05 MaxDP=6.94D-03 DE=-2.54D-04 OVMax= 5.90D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.00D-05    CP:  9.02D-01  8.77D-02  1.98D-01  8.70D-01  7.18D-01
                    CP:  6.58D-01  9.66D-01  1.06D+00  1.60D+00  2.55D+00
                    CP:  3.00D+00  3.00D+00  2.00D+00  3.00D+00  2.59D+00
                    CP:  2.15D+00
 E= -2847.30072399356     Delta-E=       -0.000109254872 Rises=F Damp=F
 DIIS: error= 1.57D-04 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2847.30072399356     IErMin=17 ErrMin= 1.57D-04
 ErrMax= 1.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-05 BMatP= 8.67D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03
 Coeff-Com:  0.107D-03-0.205D-03 0.348D-04 0.682D-03 0.156D-02-0.211D-02
 Coeff-Com: -0.226D-02 0.671D-02 0.161D-01-0.670D-02-0.122D+00 0.213D+00
 Coeff-Com:  0.260D+00-0.283D+00-0.775D+00 0.248D-01 0.167D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.107D-03-0.204D-03 0.348D-04 0.681D-03 0.156D-02-0.210D-02
 Coeff:     -0.226D-02 0.670D-02 0.160D-01-0.669D-02-0.121D+00 0.212D+00
 Coeff:      0.259D+00-0.283D+00-0.773D+00 0.247D-01 0.167D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.14D-05 MaxDP=1.06D-02 DE=-1.09D-04 OVMax= 8.60D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.72D-05    CP:  9.02D-01  8.76D-02  1.98D-01  8.70D-01  7.16D-01
                    CP:  6.56D-01  9.60D-01  1.05D+00  1.60D+00  2.56D+00
                    CP:  3.00D+00  3.00D+00  2.18D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.17D+00
 E= -2847.30082476763     Delta-E=       -0.000100774065 Rises=F Damp=F
 DIIS: error= 8.80D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2847.30082476763     IErMin=18 ErrMin= 8.80D-05
 ErrMax= 8.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 3.59D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.350D-03 0.491D-03 0.269D-04 0.590D-03 0.620D-03-0.162D-02
 Coeff-Com: -0.241D-02 0.327D-02 0.133D-01 0.184D-02-0.318D-01 0.633D-01
 Coeff-Com:  0.119D+00 0.429D-01-0.521D+00-0.642D+00 0.855D+00 0.110D+01
 Coeff:     -0.350D-03 0.491D-03 0.269D-04 0.590D-03 0.620D-03-0.162D-02
 Coeff:     -0.241D-02 0.327D-02 0.133D-01 0.184D-02-0.318D-01 0.633D-01
 Coeff:      0.119D+00 0.429D-01-0.521D+00-0.642D+00 0.855D+00 0.110D+01
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.37D-05 MaxDP=7.95D-03 DE=-1.01D-04 OVMax= 6.95D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.62D-06    CP:  9.02D-01  8.77D-02  1.98D-01  8.70D-01  7.16D-01
                    CP:  6.55D-01  9.57D-01  1.05D+00  1.60D+00  2.57D+00
                    CP:  3.00D+00  3.00D+00  2.30D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.12D+00
 E= -2847.30085957004     Delta-E=       -0.000034802411 Rises=F Damp=F
 DIIS: error= 2.28D-05 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2847.30085957004     IErMin=19 ErrMin= 2.28D-05
 ErrMax= 2.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 1.92D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-03 0.171D-03 0.126D-04-0.492D-04-0.692D-04-0.462D-03
 Coeff-Com: -0.365D-04 0.234D-03 0.297D-02 0.822D-02 0.165D-01-0.433D-01
 Coeff-Com: -0.129D-01 0.738D-01-0.873D-02-0.225D+00 0.688D-02 0.318D+00
 Coeff-Com:  0.864D+00
 Coeff:     -0.130D-03 0.171D-03 0.126D-04-0.492D-04-0.692D-04-0.462D-03
 Coeff:     -0.365D-04 0.234D-03 0.297D-02 0.822D-02 0.165D-01-0.433D-01
 Coeff:     -0.129D-01 0.738D-01-0.873D-02-0.225D+00 0.688D-02 0.318D+00
 Coeff:      0.864D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.24D-06 MaxDP=1.61D-03 DE=-3.48D-05 OVMax= 1.40D-03

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.49D-06    CP:  9.02D-01  8.77D-02  1.98D-01  8.70D-01  7.15D-01
                    CP:  6.55D-01  9.57D-01  1.05D+00  1.60D+00  2.57D+00
                    CP:  3.00D+00  3.00D+00  2.33D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.35D+00  1.22D+00
 E= -2847.30086230905     Delta-E=       -0.000002739011 Rises=F Damp=F
 DIIS: error= 9.52D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30086230905     IErMin=20 ErrMin= 9.52D-06
 ErrMax= 9.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-07 BMatP= 2.03D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.261D-05-0.187D-04 0.940D-06-0.138D-03-0.102D-03-0.103D-03
 Coeff-Com:  0.479D-03-0.503D-03-0.529D-03 0.476D-02 0.161D-01-0.406D-01
 Coeff-Com: -0.301D-01 0.321D-01 0.977D-01 0.231D-01-0.157D+00-0.894D-01
 Coeff-Com:  0.341D+00 0.803D+00
 Coeff:      0.261D-05-0.187D-04 0.940D-06-0.138D-03-0.102D-03-0.103D-03
 Coeff:      0.479D-03-0.503D-03-0.529D-03 0.476D-02 0.161D-01-0.406D-01
 Coeff:     -0.301D-01 0.321D-01 0.977D-01 0.231D-01-0.157D+00-0.894D-01
 Coeff:      0.341D+00 0.803D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.01D-06 MaxDP=4.73D-04 DE=-2.74D-06 OVMax= 5.55D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2847.30086297443     Delta-E=       -0.000000665383 Rises=F Damp=F
 DIIS: error= 6.81D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30086297443     IErMin=20 ErrMin= 6.81D-06
 ErrMax= 6.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 7.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.338D-05-0.680D-05 0.375D-05-0.423D-04 0.313D-04 0.612D-04
 Coeff-Com: -0.409D-03-0.827D-03-0.251D-02 0.215D-03 0.419D-02-0.687D-03
 Coeff-Com: -0.202D-02 0.624D-02 0.491D-01-0.317D-01-0.787D-01-0.208D+00
 Coeff-Com:  0.210D+00 0.106D+01
 Coeff:     -0.338D-05-0.680D-05 0.375D-05-0.423D-04 0.313D-04 0.612D-04
 Coeff:     -0.409D-03-0.827D-03-0.251D-02 0.215D-03 0.419D-02-0.687D-03
 Coeff:     -0.202D-02 0.624D-02 0.491D-01-0.317D-01-0.787D-01-0.208D+00
 Coeff:      0.210D+00 0.106D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.51D-06 MaxDP=3.33D-04 DE=-6.65D-07 OVMax= 5.33D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.51D-06    CP:  1.00D+00
 E= -2847.30086321598     Delta-E=       -0.000000241551 Rises=F Damp=F
 DIIS: error= 6.64D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30086321598     IErMin=20 ErrMin= 6.64D-06
 ErrMax= 6.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 1.71D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.480D-05 0.550D-04 0.119D-04 0.106D-04-0.129D-03-0.524D-04
 Coeff-Com:  0.159D-03-0.130D-02-0.191D-02 0.932D-02 0.330D-02-0.465D-02
 Coeff-Com: -0.278D-01-0.297D-02 0.323D-01 0.319D-01-0.115D+00-0.141D+00
 Coeff-Com:  0.278D+00 0.940D+00
 Coeff:     -0.480D-05 0.550D-04 0.119D-04 0.106D-04-0.129D-03-0.524D-04
 Coeff:      0.159D-03-0.130D-02-0.191D-02 0.932D-02 0.330D-02-0.465D-02
 Coeff:     -0.278D-01-0.297D-02 0.323D-01 0.319D-01-0.115D+00-0.141D+00
 Coeff:      0.278D+00 0.940D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.84D-07 MaxDP=1.09D-04 DE=-2.42D-07 OVMax= 2.31D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.52D-07    CP:  1.00D+00  1.34D+00
 E= -2847.30086330582     Delta-E=       -0.000000089838 Rises=F Damp=F
 DIIS: error= 3.00D-06 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30086330582     IErMin=20 ErrMin= 3.00D-06
 ErrMax= 3.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-08 BMatP= 1.71D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.240D-04 0.823D-05-0.836D-05-0.751D-04 0.783D-04 0.174D-03
 Coeff-Com:  0.120D-03-0.810D-03 0.170D-02 0.427D-03-0.140D-02-0.616D-02
 Coeff-Com: -0.110D-01 0.118D-01 0.279D-01 0.331D-01-0.102D+00-0.249D+00
 Coeff-Com:  0.291D+00 0.100D+01
 Coeff:      0.240D-04 0.823D-05-0.836D-05-0.751D-04 0.783D-04 0.174D-03
 Coeff:      0.120D-03-0.810D-03 0.170D-02 0.427D-03-0.140D-02-0.616D-02
 Coeff:     -0.110D-01 0.118D-01 0.279D-01 0.331D-01-0.102D+00-0.249D+00
 Coeff:      0.291D+00 0.100D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.57D-07 MaxDP=8.16D-05 DE=-8.98D-08 OVMax= 2.11D-04

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.29D-07    CP:  1.00D+00  1.58D+00  1.33D+00
 E= -2847.30086333585     Delta-E=       -0.000000030032 Rises=F Damp=F
 DIIS: error= 2.01D-06 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30086333585     IErMin=20 ErrMin= 2.01D-06
 ErrMax= 2.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-09 BMatP= 1.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D-04-0.159D-04-0.129D-04 0.623D-04 0.129D-03 0.507D-03
 Coeff-Com:  0.397D-03-0.307D-02-0.111D-02 0.222D-02 0.714D-02-0.216D-02
 Coeff-Com: -0.615D-02-0.327D-02 0.359D-01 0.625D-02-0.139D+00-0.144D+00
 Coeff-Com:  0.206D+00 0.104D+01
 Coeff:      0.180D-04-0.159D-04-0.129D-04 0.623D-04 0.129D-03 0.507D-03
 Coeff:      0.397D-03-0.307D-02-0.111D-02 0.222D-02 0.714D-02-0.216D-02
 Coeff:     -0.615D-02-0.327D-02 0.359D-01 0.625D-02-0.139D+00-0.144D+00
 Coeff:      0.206D+00 0.104D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.68D-07 MaxDP=6.60D-05 DE=-3.00D-08 OVMax= 1.07D-04

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.13D-07    CP:  1.00D+00  1.69D+00  1.54D+00  1.69D+00
 E= -2847.30086334766     Delta-E=       -0.000000011807 Rises=F Damp=F
 DIIS: error= 1.38D-06 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30086334766     IErMin=20 ErrMin= 1.38D-06
 ErrMax= 1.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 6.92D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.722D-05 0.119D-04-0.150D-04-0.180D-04-0.633D-04 0.285D-04
 Coeff-Com: -0.223D-03 0.563D-03 0.641D-03 0.532D-03 0.159D-02-0.107D-02
 Coeff-Com: -0.786D-02-0.119D-01 0.279D-01 0.708D-01-0.920D-01-0.349D+00
 Coeff-Com:  0.118D+00 0.124D+01
 Coeff:     -0.722D-05 0.119D-04-0.150D-04-0.180D-04-0.633D-04 0.285D-04
 Coeff:     -0.223D-03 0.563D-03 0.641D-03 0.532D-03 0.159D-02-0.107D-02
 Coeff:     -0.786D-02-0.119D-01 0.279D-01 0.708D-01-0.920D-01-0.349D+00
 Coeff:      0.118D+00 0.124D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.12D-07 MaxDP=6.09D-05 DE=-1.18D-08 OVMax= 6.74D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.62D-08    CP:  1.00D+00  1.75D+00  1.66D+00  2.29D+00  1.91D+00
 E= -2847.30086335415     Delta-E=       -0.000000006494 Rises=F Damp=F
 DIIS: error= 9.18D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30086335415     IErMin=20 ErrMin= 9.18D-07
 ErrMax= 9.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 2.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.560D-05-0.743D-05 0.620D-05-0.773D-04-0.109D-03 0.909D-03
 Coeff-Com:  0.604D-03-0.812D-03-0.302D-02 0.148D-03 0.319D-02 0.968D-03
 Coeff-Com: -0.116D-01 0.819D-02 0.596D-01 0.128D-01-0.173D+00-0.368D+00
 Coeff-Com:  0.300D+00 0.117D+01
 Coeff:      0.560D-05-0.743D-05 0.620D-05-0.773D-04-0.109D-03 0.909D-03
 Coeff:      0.604D-03-0.812D-03-0.302D-02 0.148D-03 0.319D-02 0.968D-03
 Coeff:     -0.116D-01 0.819D-02 0.596D-01 0.128D-01-0.173D+00-0.368D+00
 Coeff:      0.300D+00 0.117D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.67D-07 MaxDP=4.91D-05 DE=-6.49D-09 OVMax= 5.37D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.82D-08    CP:  1.00D+00  1.77D+00  1.83D+00  2.65D+00  2.72D+00
                    CP:  1.99D+00
 E= -2847.30086335712     Delta-E=       -0.000000002967 Rises=F Damp=F
 DIIS: error= 4.68D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30086335712     IErMin=20 ErrMin= 4.68D-07
 ErrMax= 4.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-10 BMatP= 1.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.734D-05-0.367D-04-0.105D-03-0.975D-04 0.249D-03-0.385D-04
 Coeff-Com: -0.602D-03 0.713D-03 0.194D-02-0.169D-02-0.172D-02-0.209D-02
 Coeff-Com:  0.241D-03 0.743D-02 0.320D-01 0.617D-01-0.912D-01-0.417D+00
 Coeff-Com:  0.112D+00 0.130D+01
 Coeff:      0.734D-05-0.367D-04-0.105D-03-0.975D-04 0.249D-03-0.385D-04
 Coeff:     -0.602D-03 0.713D-03 0.194D-02-0.169D-02-0.172D-02-0.209D-02
 Coeff:      0.241D-03 0.743D-02 0.320D-01 0.617D-01-0.912D-01-0.417D+00
 Coeff:      0.112D+00 0.130D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.12D-07 MaxDP=3.28D-05 DE=-2.97D-09 OVMax= 3.55D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.13D-08    CP:  1.00D+00  1.77D+00  1.85D+00  2.94D+00  3.00D+00
                    CP:  2.84D+00  1.46D+00
 E= -2847.30086335837     Delta-E=       -0.000000001253 Rises=F Damp=F
 DIIS: error= 1.85D-07 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30086335837     IErMin=20 ErrMin= 1.85D-07
 ErrMax= 1.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 7.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-04-0.385D-05 0.662D-04-0.249D-03-0.283D-03 0.938D-04
 Coeff-Com:  0.133D-02 0.967D-03-0.202D-02-0.158D-02 0.195D-02 0.114D-02
 Coeff-Com: -0.689D-02-0.613D-02 0.480D-01 0.708D-01-0.146D+00-0.314D+00
 Coeff-Com:  0.342D+00 0.101D+01
 Coeff:     -0.206D-04-0.385D-05 0.662D-04-0.249D-03-0.283D-03 0.938D-04
 Coeff:      0.133D-02 0.967D-03-0.202D-02-0.158D-02 0.195D-02 0.114D-02
 Coeff:     -0.689D-02-0.613D-02 0.480D-01 0.708D-01-0.146D+00-0.314D+00
 Coeff:      0.342D+00 0.101D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.44D-08 MaxDP=1.26D-05 DE=-1.25D-09 OVMax= 1.46D-05

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.83D-08    CP:  1.00D+00  1.77D+00  1.87D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.84D+00  1.60D+00
 E= -2847.30086335840     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 1.13D-07 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30086335840     IErMin=20 ErrMin= 1.13D-07
 ErrMax= 1.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-11 BMatP= 1.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-04 0.149D-04-0.663D-04-0.742D-04 0.171D-04 0.227D-03
 Coeff-Com: -0.260D-04-0.218D-03 0.429D-04 0.162D-02-0.475D-03-0.712D-02
 Coeff-Com: -0.111D-01 0.156D-01 0.516D-01 0.205D-01-0.162D+00-0.111D+00
 Coeff-Com:  0.363D+00 0.839D+00
 Coeff:      0.193D-04 0.149D-04-0.663D-04-0.742D-04 0.171D-04 0.227D-03
 Coeff:     -0.260D-04-0.218D-03 0.429D-04 0.162D-02-0.475D-03-0.712D-02
 Coeff:     -0.111D-01 0.156D-01 0.516D-01 0.205D-01-0.162D+00-0.111D+00
 Coeff:      0.363D+00 0.839D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.46D-08 MaxDP=3.54D-06 DE=-2.73D-11 OVMax= 4.84D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  6.37D-09    CP:  1.00D+00  1.77D+00  1.89D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.99D+00  1.77D+00  1.37D+00
 E= -2847.30086335850     Delta-E=       -0.000000000096 Rises=F Damp=F
 DIIS: error= 4.25D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30086335850     IErMin=20 ErrMin= 4.25D-08
 ErrMax= 4.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-12 BMatP= 5.88D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-04 0.339D-04 0.342D-04-0.442D-04-0.907D-04-0.211D-04
 Coeff-Com:  0.149D-03 0.420D-04-0.131D-03-0.354D-04 0.313D-03-0.200D-03
 Coeff-Com: -0.526D-02-0.409D-02 0.216D-01 0.281D-01-0.570D-01-0.119D+00
 Coeff-Com:  0.990D-01 0.104D+01
 Coeff:     -0.145D-04 0.339D-04 0.342D-04-0.442D-04-0.907D-04-0.211D-04
 Coeff:      0.149D-03 0.420D-04-0.131D-03-0.354D-04 0.313D-03-0.200D-03
 Coeff:     -0.526D-02-0.409D-02 0.216D-01 0.281D-01-0.570D-01-0.119D+00
 Coeff:      0.990D-01 0.104D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.03D-09 MaxDP=1.33D-06 DE=-9.64D-11 OVMax= 1.48D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  3.13D-09    CP:  1.00D+00  1.77D+00  1.88D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.01D+00  1.82D+00  1.46D+00  1.41D+00
 E= -2847.30086335828     Delta-E=        0.000000000218 Rises=F Damp=F
 DIIS: error= 2.86D-08 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2847.30086335850     IErMin=20 ErrMin= 2.86D-08
 ErrMax= 2.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 3.71D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.599D-05 0.158D-04 0.712D-05-0.610D-04-0.316D-04 0.833D-04
 Coeff-Com:  0.808D-05-0.349D-03 0.234D-03 0.186D-02 0.265D-02-0.659D-02
 Coeff-Com: -0.146D-01 0.409D-02 0.526D-01 0.375D-02-0.123D+00-0.205D+00
 Coeff-Com:  0.125D+00 0.116D+01
 Coeff:      0.599D-05 0.158D-04 0.712D-05-0.610D-04-0.316D-04 0.833D-04
 Coeff:      0.808D-05-0.349D-03 0.234D-03 0.186D-02 0.265D-02-0.659D-02
 Coeff:     -0.146D-01 0.409D-02 0.526D-01 0.375D-02-0.123D+00-0.205D+00
 Coeff:      0.125D+00 0.116D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.99D-09 MaxDP=1.47D-06 DE= 2.18D-10 OVMax= 1.09D-06

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  1.55D-09    CP:  1.00D+00  1.77D+00  1.88D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.03D+00  1.84D+00  1.52D+00  1.73D+00
                    CP:  1.82D+00
 E= -2847.30086335848     Delta-E=       -0.000000000206 Rises=F Damp=F
 DIIS: error= 1.90D-08 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2847.30086335850     IErMin=20 ErrMin= 1.90D-08
 ErrMax= 1.90D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-13 BMatP= 1.38D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-05 0.644D-05-0.822D-05 0.669D-05 0.143D-05-0.939D-05
 Coeff-Com: -0.135D-03 0.138D-04 0.639D-03 0.123D-02-0.368D-03-0.442D-02
 Coeff-Com: -0.660D-02 0.888D-02 0.220D-01 0.373D-02-0.970D-01-0.355D+00
 Coeff-Com:  0.321D+00 0.111D+01
 Coeff:     -0.132D-05 0.644D-05-0.822D-05 0.669D-05 0.143D-05-0.939D-05
 Coeff:     -0.135D-03 0.138D-04 0.639D-03 0.123D-02-0.368D-03-0.442D-02
 Coeff:     -0.660D-02 0.888D-02 0.220D-01 0.373D-02-0.970D-01-0.355D+00
 Coeff:      0.321D+00 0.111D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.01D-09 MaxDP=1.25D-06 DE=-2.06D-10 OVMax= 8.73D-07

 >>>>>>>>>> Convergence criterion not met.
 Error on total polarization charges =  0.00531
 SCF Done:  E(UwB97XD) =  -2847.30086336     A.U. after   33 cycles
            NFock= 32  Conv=0.30D-08     -V/T= 2.0304
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.763417302346D+03 PE=-2.195320363540D+04 EE= 8.728305674919D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Apr 23 14:28:11 2020, MaxMem= 16106127360 cpu:           27447.6 elap:            1186.2

## Split Here ##
 (Enter /mnt/data/applications/G16/g16/l502.exe)
 Two-electron integral symmetry not used.
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 16106127360 LenX= 16104987337 LenY= 16104428581
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FMM levels:  10  Number of levels for PrismC:   9
 Inv3:  Mode=1 IEnd=    69986700.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.77D-15 for   2650.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.19D-15 for   3943    828.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.77D-15 for   2650.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.11D-15 for   4354   1147.
 E= -2811.97118018673    
 DIIS: error= 9.58D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2811.97118018673     IErMin= 1 ErrMin= 9.58D-02
 ErrMax= 9.58D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D+01 BMatP= 5.70D+01
 IDIUse=3 WtCom= 4.19D-02 WtEn= 9.58D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.371 Goal=   None    Shift=    0.000
 Gap=    -1.055 Goal=   None    Shift=    0.000
 GapD=   -1.055 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=4.40D-02 MaxDP=5.18D+00              OVMax= 9.92D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.51D-03    CP:  9.96D-01
 E= -2822.53751599546     Delta-E=      -10.566335808728 Rises=F Damp=T
 DIIS: error= 7.14D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2822.53751599546     IErMin= 2 ErrMin= 7.14D-02
 ErrMax= 7.14D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D+01 BMatP= 5.70D+01
 IDIUse=3 WtCom= 2.86D-01 WtEn= 7.14D-01
 Coeff-Com: -0.130D+01 0.230D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.372D+00 0.137D+01
 Gap=     0.111 Goal=   None    Shift=    0.000
 Gap=    -0.131 Goal=   None    Shift=    0.000
 RMSDP=1.12D-02 MaxDP=1.07D+00 DE=-1.06D+01 OVMax= 9.50D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.03D-02    CP:  8.96D-01  1.76D+00
 E= -2823.27637198421     Delta-E=       -0.738855988753 Rises=F Damp=F
 DIIS: error= 6.56D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2823.27637198421     IErMin= 3 ErrMin= 6.56D-02
 ErrMax= 6.56D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D+01 BMatP= 2.52D+01
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.416D+00 0.205D-01 0.564D+00
 Coeff:      0.416D+00 0.205D-01 0.564D+00
 Gap=    -0.123 Goal=   None    Shift=    0.000
 Gap=    -0.178 Goal=   None    Shift=    0.000
 RMSDP=1.28D-02 MaxDP=1.49D+00 DE=-7.39D-01 OVMax= 9.93D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.93D-03    CP:  9.03D-01  1.29D-01  2.50D-01
 E= -2845.33322582128     Delta-E=      -22.056853837075 Rises=F Damp=F
 DIIS: error= 3.14D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2845.33322582128     IErMin= 4 ErrMin= 3.14D-02
 ErrMax= 3.14D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D+00 BMatP= 2.52D+01
 IDIUse=3 WtCom= 6.86D-01 WtEn= 3.14D-01
 EnCoef did   100 forward-backward iterations
 Coeff-Com: -0.390D+00 0.798D+00 0.407D-01 0.551D+00
 Coeff-En:   0.106D+00 0.177D-02 0.000D+00 0.892D+00
 Coeff:     -0.234D+00 0.548D+00 0.280D-01 0.658D+00
 Gap=     0.459 Goal=   None    Shift=    0.000
 Gap=    -0.017 Goal=   None    Shift=    0.000
 RMSDP=2.02D-03 MaxDP=3.03D-01 DE=-2.21D+01 OVMax= 6.21D-01

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.92D-03    CP:  9.01D-01  9.16D-02  2.29D-01  8.94D-01
 E= -2846.14598487415     Delta-E=       -0.812759052862 Rises=F Damp=F
 DIIS: error= 2.44D-02 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2846.14598487415     IErMin= 5 ErrMin= 2.44D-02
 ErrMax= 2.44D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D+00 BMatP= 7.33D+00
 IDIUse=3 WtCom= 7.56D-01 WtEn= 2.44D-01
 EnCoef did     5 forward-backward iterations
 Coeff-Com: -0.493D+00 0.863D+00-0.292D-01 0.106D+00 0.554D+00
 Coeff-En:   0.503D-01 0.000D+00 0.000D+00 0.688D-01 0.881D+00
 Coeff:     -0.361D+00 0.652D+00-0.221D-01 0.967D-01 0.634D+00
 Gap=     0.421 Goal=   None    Shift=    0.000
 Gap=     0.147 Goal=   None    Shift=    0.000
 RMSDP=1.08D-03 MaxDP=1.58D-01 DE=-8.13D-01 OVMax= 2.28D-01

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.95D-04    CP:  9.01D-01  9.12D-02  2.23D-01  9.07D-01  6.89D-01
 E= -2846.58806850852     Delta-E=       -0.442083634372 Rises=F Damp=F
 DIIS: error= 2.30D-02 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2846.58806850852     IErMin= 6 ErrMin= 2.30D-02
 ErrMax= 2.30D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D+00 BMatP= 5.15D+00
 IDIUse=3 WtCom= 7.70D-01 WtEn= 2.30D-01
 Coeff-Com: -0.390D+00 0.681D+00-0.219D-01-0.306D+00 0.211D+00 0.825D+00
 Coeff-En:   0.378D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.962D+00
 Coeff:     -0.291D+00 0.524D+00-0.169D-01-0.235D+00 0.163D+00 0.857D+00
 Gap=     0.372 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=5.83D-04 MaxDP=1.26D-01 DE=-4.42D-01 OVMax= 1.64D-01

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.07D-04    CP:  9.01D-01  9.19D-02  2.16D-01  9.09D-01  7.43D-01
                    CP:  7.10D-01
 E= -2846.78398339251     Delta-E=       -0.195914883987 Rises=F Damp=F
 DIIS: error= 1.97D-02 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2846.78398339251     IErMin= 7 ErrMin= 1.97D-02
 ErrMax= 1.97D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D+00 BMatP= 3.16D+00
 IDIUse=3 WtCom= 8.03D-01 WtEn= 1.97D-01
 Coeff-Com: -0.937D-01 0.224D+00 0.102D-01-0.593D+00-0.516D+00 0.588D+00
 Coeff-Com:  0.138D+01
 Coeff-En:   0.243D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.976D+00
 Coeff:     -0.705D-01 0.180D+00 0.823D-02-0.476D+00-0.415D+00 0.473D+00
 Coeff:      0.130D+01
 Gap=     0.444 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=7.43D-04 MaxDP=1.21D-01 DE=-1.96D-01 OVMax= 2.13D-01

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.78D-04    CP:  9.01D-01  8.98D-02  2.01D-01  8.94D-01  6.92D-01
                    CP:  1.18D+00  9.51D-01
 E= -2847.09713723809     Delta-E=       -0.313153845589 Rises=F Damp=F
 DIIS: error= 1.17D-02 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2847.09713723809     IErMin= 8 ErrMin= 1.17D-02
 ErrMax= 1.17D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-01 BMatP= 2.32D+00
 IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-01
 Coeff-Com:  0.822D-01-0.682D-01 0.164D-01-0.272D+00-0.312D+00-0.317D+00
 Coeff-Com:  0.858D+00 0.101D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.725D-01-0.602D-01 0.145D-01-0.240D+00-0.276D+00-0.280D+00
 Coeff:      0.757D+00 0.101D+01
 Gap=     0.366 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.75D-04 MaxDP=1.06D-01 DE=-3.13D-01 OVMax= 1.34D-01

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.81D-04    CP:  9.02D-01  8.81D-02  1.93D-01  8.75D-01  6.92D-01
                    CP:  1.12D+00  1.51D+00  9.62D-01
 E= -2847.23494584087     Delta-E=       -0.137808602780 Rises=F Damp=F
 DIIS: error= 4.90D-03 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2847.23494584087     IErMin= 9 ErrMin= 4.90D-03
 ErrMax= 4.90D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-01 BMatP= 8.17D-01
 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.90D-02
 Coeff-Com:  0.310D-01-0.329D-01-0.563D-03 0.581D-01 0.172D+00-0.311D+00
 Coeff-Com: -0.194D+00 0.491D+00 0.786D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.294D-01-0.312D-01-0.536D-03 0.553D-01 0.163D+00-0.295D+00
 Coeff:     -0.185D+00 0.467D+00 0.797D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=3.90D-04 MaxDP=7.67D-02 DE=-1.38D-01 OVMax= 1.21D-01

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.87D-04    CP:  9.03D-01  8.72D-02  1.92D-01  8.74D-01  6.81D-01
                    CP:  9.51D-01  1.30D+00  1.28D+00  1.04D+00
 E= -2847.28074848107     Delta-E=       -0.045802640192 Rises=F Damp=F
 DIIS: error= 2.15D-03 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2847.28074848107     IErMin=10 ErrMin= 2.15D-03
 ErrMax= 2.15D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-02 BMatP= 1.63D-01
 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.15D-02
 Coeff-Com: -0.364D-03 0.184D-02-0.130D-02 0.325D-01 0.858D-01-0.599D-01
 Coeff-Com: -0.688D-01 0.723D-01 0.261D+00 0.677D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.356D-03 0.180D-02-0.127D-02 0.318D-01 0.840D-01-0.586D-01
 Coeff:     -0.673D-01 0.707D-01 0.255D+00 0.684D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=1.63D-04 MaxDP=3.38D-02 DE=-4.58D-02 OVMax= 5.45D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.16D-04    CP:  9.03D-01  8.59D-02  1.93D-01  8.74D-01  6.71D-01
                    CP:  8.90D-01  1.22D+00  1.24D+00  1.16D+00  1.21D+00
 E= -2847.28929942895     Delta-E=       -0.008550947879 Rises=F Damp=F
 DIIS: error= 2.12D-03 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2847.28929942895     IErMin=11 ErrMin= 2.12D-03
 ErrMax= 2.12D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-02 BMatP= 3.18D-02
 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.12D-02
 Coeff-Com: -0.118D-01 0.175D-01-0.642D-03 0.517D-02 0.278D-01 0.420D-03
 Coeff-Com:  0.344D-01 0.411D-02 0.284D-01 0.298D+00 0.597D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.115D-01 0.172D-01-0.628D-03 0.506D-02 0.272D-01 0.411D-03
 Coeff:      0.337D-01 0.402D-02 0.278D-01 0.292D+00 0.605D+00
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.02D-04 MaxDP=1.22D-02 DE=-8.55D-03 OVMax= 2.61D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.62D-05    CP:  9.03D-01  8.58D-02  1.95D-01  8.74D-01  6.68D-01
                    CP:  8.65D-01  1.16D+00  1.18D+00  1.14D+00  1.37D+00
                    CP:  1.36D+00
 E= -2847.29461368865     Delta-E=       -0.005314259704 Rises=F Damp=F
 DIIS: error= 8.43D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2847.29461368865     IErMin=12 ErrMin= 8.43D-04
 ErrMax= 8.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-03 BMatP= 2.16D-02
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.43D-03
 Coeff-Com: -0.102D-01 0.144D-01 0.108D-02 0.380D-02-0.621D-02-0.103D-01
 Coeff-Com:  0.247D-01-0.262D-01-0.102D+00-0.284D+00-0.157D+00 0.155D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.101D-01 0.143D-01 0.107D-02 0.376D-02-0.616D-02-0.102D-01
 Coeff:      0.245D-01-0.259D-01-0.101D+00-0.281D+00-0.155D+00 0.155D+01
 Gap=     0.354 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.92D-04 MaxDP=3.29D-02 DE=-5.31D-03 OVMax= 7.75D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.27D-05    CP:  9.03D-01  8.59D-02  1.98D-01  8.74D-01  6.54D-01
                    CP:  7.96D-01  1.09D+00  1.12D+00  1.15D+00  1.70D+00
                    CP:  2.36D+00  2.20D+00
 E= -2847.29931128651     Delta-E=       -0.004697597860 Rises=F Damp=F
 DIIS: error= 5.73D-04 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2847.29931128651     IErMin=13 ErrMin= 5.73D-04
 ErrMax= 5.73D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-04 BMatP= 3.49D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.73D-03
 Coeff-Com: -0.660D-02 0.946D-02 0.397D-03 0.980D-02 0.662D-02-0.186D-01
 Coeff-Com: -0.261D-01-0.277D-02-0.103D-01-0.111D+00-0.188D+00 0.436D+00
 Coeff-Com:  0.901D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.656D-02 0.940D-02 0.395D-03 0.975D-02 0.658D-02-0.185D-01
 Coeff:     -0.259D-01-0.275D-02-0.102D-01-0.110D+00-0.186D+00 0.433D+00
 Coeff:      0.901D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.12D-05 MaxDP=1.07D-02 DE=-4.70D-03 OVMax= 2.95D-02

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.16D-05    CP:  9.03D-01  8.61D-02  1.98D-01  8.73D-01  6.48D-01
                    CP:  7.75D-01  1.07D+00  1.11D+00  1.15D+00  1.79D+00
                    CP:  2.71D+00  2.75D+00  1.44D+00
 E= -2847.30016498982     Delta-E=       -0.000853703308 Rises=F Damp=F
 DIIS: error= 5.25D-04 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2847.30016498982     IErMin=14 ErrMin= 5.25D-04
 ErrMax= 5.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-04 BMatP= 9.06D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.25D-03
 Coeff-Com: -0.260D-02 0.395D-02-0.159D-03 0.455D-02 0.365D-02-0.207D-02
 Coeff-Com: -0.171D-01 0.227D-02 0.208D-01 0.869D-01 0.155D+00-0.483D+00
 Coeff-Com:  0.173D+00 0.106D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.258D-02 0.393D-02-0.158D-03 0.452D-02 0.363D-02-0.206D-02
 Coeff:     -0.170D-01 0.226D-02 0.207D-01 0.865D-01 0.155D+00-0.481D+00
 Coeff:      0.172D+00 0.105D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=3.69D-05 MaxDP=6.96D-03 DE=-8.54D-04 OVMax= 1.36D-02

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.41D-05    CP:  9.03D-01  8.61D-02  1.98D-01  8.73D-01  6.43D-01
                    CP:  7.72D-01  1.07D+00  1.12D+00  1.15D+00  1.82D+00
                    CP:  2.88D+00  2.94D+00  1.82D+00  1.47D+00
 E= -2847.30055038863     Delta-E=       -0.000385398816 Rises=F Damp=F
 DIIS: error= 2.61D-04 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2847.30055038863     IErMin=15 ErrMin= 2.61D-04
 ErrMax= 2.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 7.39D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03
 Coeff-Com: -0.140D-03 0.281D-03-0.112D-03-0.971D-03-0.179D-02 0.434D-02
 Coeff-Com:  0.411D-02-0.128D-02 0.280D-02 0.699D-01 0.163D+00-0.367D+00
 Coeff-Com: -0.250D+00 0.352D+00 0.102D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.139D-03 0.281D-03-0.111D-03-0.969D-03-0.179D-02 0.433D-02
 Coeff:      0.410D-02-0.128D-02 0.279D-02 0.697D-01 0.162D+00-0.366D+00
 Coeff:     -0.250D+00 0.351D+00 0.102D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.35D-05 MaxDP=7.45D-03 DE=-3.85D-04 OVMax= 1.11D-02

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.05D-05    CP:  9.03D-01  8.62D-02  1.99D-01  8.72D-01  6.39D-01
                    CP:  7.67D-01  1.07D+00  1.12D+00  1.15D+00  1.85D+00
                    CP:  3.00D+00  3.00D+00  2.14D+00  2.05D+00  1.71D+00
 E= -2847.30073968806     Delta-E=       -0.000189299428 Rises=F Damp=F
 DIIS: error= 1.60D-04 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2847.30073968806     IErMin=16 ErrMin= 1.60D-04
 ErrMax= 1.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-05 BMatP= 1.43D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03
 Coeff-Com:  0.404D-03-0.571D-03-0.160D-04-0.113D-02-0.388D-03 0.624D-03
 Coeff-Com:  0.469D-02-0.894D-03-0.430D-02-0.278D-02-0.264D-02 0.172D-02
 Coeff-Com: -0.709D-01-0.142D+00 0.250D+00 0.969D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.404D-03-0.570D-03-0.160D-04-0.113D-02-0.387D-03 0.623D-03
 Coeff:      0.469D-02-0.892D-03-0.430D-02-0.278D-02-0.264D-02 0.171D-02
 Coeff:     -0.708D-01-0.142D+00 0.249D+00 0.969D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.00D-05 MaxDP=5.33D-03 DE=-1.89D-04 OVMax= 5.49D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.42D-06    CP:  9.03D-01  8.62D-02  1.99D-01  8.72D-01  6.37D-01
                    CP:  7.62D-01  1.07D+00  1.11D+00  1.15D+00  1.87D+00
                    CP:  3.00D+00  3.00D+00  2.28D+00  2.39D+00  2.34D+00
                    CP:  1.84D+00
 E= -2847.30081420219     Delta-E=       -0.000074514126 Rises=F Damp=F
 DIIS: error= 1.32D-04 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2847.30081420219     IErMin=17 ErrMin= 1.32D-04
 ErrMax= 1.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 3.90D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03
 Coeff-Com:  0.367D-03-0.577D-03 0.323D-04 0.960D-04 0.155D-02-0.150D-02
 Coeff-Com: -0.142D-02 0.918D-03 0.347D-03-0.293D-01-0.794D-01 0.181D+00
 Coeff-Com:  0.115D+00-0.169D+00-0.507D+00-0.110D+00 0.160D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.366D-03-0.577D-03 0.323D-04 0.959D-04 0.155D-02-0.150D-02
 Coeff:     -0.142D-02 0.917D-03 0.347D-03-0.293D-01-0.793D-01 0.181D+00
 Coeff:      0.115D+00-0.169D+00-0.506D+00-0.110D+00 0.160D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.18D-05 MaxDP=7.02D-03 DE=-7.45D-05 OVMax= 5.03D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.24D-06    CP:  9.03D-01  8.62D-02  1.99D-01  8.72D-01  6.36D-01
                    CP:  7.60D-01  1.06D+00  1.11D+00  1.15D+00  1.87D+00
                    CP:  3.00D+00  3.00D+00  2.40D+00  2.79D+00  3.00D+00
                    CP:  2.83D+00  1.52D+00
 E= -2847.30087821883     Delta-E=       -0.000064016642 Rises=F Damp=F
 DIIS: error= 8.79D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2847.30087821883     IErMin=18 ErrMin= 8.79D-05
 ErrMax= 8.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 1.84D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.463D-04 0.530D-04 0.993D-05 0.407D-03 0.640D-03-0.356D-03
 Coeff-Com: -0.299D-02 0.202D-02 0.471D-02-0.634D-02-0.315D-01 0.583D-01
 Coeff-Com:  0.884D-01 0.639D-01-0.338D+00-0.803D+00 0.632D+00 0.133D+01
 Coeff:     -0.463D-04 0.530D-04 0.993D-05 0.407D-03 0.640D-03-0.356D-03
 Coeff:     -0.299D-02 0.202D-02 0.471D-02-0.634D-02-0.315D-01 0.583D-01
 Coeff:      0.884D-01 0.639D-01-0.338D+00-0.803D+00 0.632D+00 0.133D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.17D-05 MaxDP=6.98D-03 DE=-6.40D-05 OVMax= 5.59D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.23D-05    CP:  9.03D-01  8.62D-02  1.99D-01  8.72D-01  6.36D-01
                    CP:  7.58D-01  1.06D+00  1.11D+00  1.15D+00  1.88D+00
                    CP:  3.00D+00  3.00D+00  2.50D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.00D+00  2.82D+00
 E= -2847.30091239690     Delta-E=       -0.000034178067 Rises=F Damp=F
 DIIS: error= 3.04D-05 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2847.30091239690     IErMin=19 ErrMin= 3.04D-05
 ErrMax= 3.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 1.28D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.308D-04 0.337D-04-0.275D-05 0.134D-03-0.535D-04-0.700D-04
 Coeff-Com: -0.831D-03 0.118D-02 0.307D-02 0.854D-02 0.753D-02-0.324D-01
 Coeff-Com:  0.174D-02 0.727D-01 0.411D-02-0.279D+00-0.144D+00 0.451D+00
 Coeff-Com:  0.907D+00
 Coeff:     -0.308D-04 0.337D-04-0.275D-05 0.134D-03-0.535D-04-0.700D-04
 Coeff:     -0.831D-03 0.118D-02 0.307D-02 0.854D-02 0.753D-02-0.324D-01
 Coeff:      0.174D-02 0.727D-01 0.411D-02-0.279D+00-0.144D+00 0.451D+00
 Coeff:      0.907D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=7.45D-06 MaxDP=2.31D-03 DE=-3.42D-05 OVMax= 1.93D-03

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.95D-06    CP:  9.03D-01  8.62D-02  1.99D-01  8.72D-01  6.35D-01
                    CP:  7.58D-01  1.06D+00  1.11D+00  1.15D+00  1.88D+00
                    CP:  3.00D+00  3.00D+00  2.54D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.15D+00  3.00D+00  1.38D+00
 E= -2847.30091655097     Delta-E=       -0.000004154070 Rises=F Damp=F
 DIIS: error= 1.50D-05 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30091655097     IErMin=20 ErrMin= 1.50D-05
 ErrMax= 1.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-07 BMatP= 1.76D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.213D-04 0.196D-04-0.317D-05-0.570D-04-0.200D-03-0.652D-04
 Coeff-Com:  0.349D-03 0.273D-03 0.714D-03 0.661D-02 0.117D-01-0.357D-01
 Coeff-Com: -0.207D-01 0.268D-01 0.894D-01 0.588D-01-0.228D+00-0.121D+00
 Coeff-Com:  0.440D+00 0.771D+00
 Coeff:     -0.213D-04 0.196D-04-0.317D-05-0.570D-04-0.200D-03-0.652D-04
 Coeff:      0.349D-03 0.273D-03 0.714D-03 0.661D-02 0.117D-01-0.357D-01
 Coeff:     -0.207D-01 0.268D-01 0.894D-01 0.588D-01-0.228D+00-0.121D+00
 Coeff:      0.440D+00 0.771D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.58D-06 MaxDP=6.94D-04 DE=-4.15D-06 OVMax= 7.66D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2847.30091727792     Delta-E=       -0.000000726957 Rises=F Damp=F
 DIIS: error= 5.38D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30091727792     IErMin=20 ErrMin= 5.38D-06
 ErrMax= 5.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 6.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.281D-05-0.246D-05-0.478D-04-0.732D-04 0.822D-04 0.186D-03
 Coeff-Com: -0.265D-03-0.402D-03-0.181D-03 0.248D-02-0.347D-02-0.519D-02
 Coeff-Com: -0.341D-02 0.172D-01 0.572D-01-0.131D-01-0.102D+00-0.144D+00
 Coeff-Com:  0.127D+00 0.107D+01
 Coeff:     -0.281D-05-0.246D-05-0.478D-04-0.732D-04 0.822D-04 0.186D-03
 Coeff:     -0.265D-03-0.402D-03-0.181D-03 0.248D-02-0.347D-02-0.519D-02
 Coeff:     -0.341D-02 0.172D-01 0.572D-01-0.131D-01-0.102D+00-0.144D+00
 Coeff:      0.127D+00 0.107D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.26D-06 MaxDP=2.59D-04 DE=-7.27D-07 OVMax= 5.34D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.26D-06    CP:  1.00D+00
 E= -2847.30091746103     Delta-E=       -0.000000183107 Rises=F Damp=F
 DIIS: error= 3.33D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30091746103     IErMin=20 ErrMin= 3.33D-06
 ErrMax= 3.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-08 BMatP= 1.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.234D-05-0.660D-06-0.144D-05 0.115D-03-0.397D-04-0.256D-03
 Coeff-Com: -0.339D-03-0.160D-02-0.743D-03 0.700D-02 0.143D-02-0.680D-02
 Coeff-Com: -0.137D-01 0.661D-03 0.426D-01 0.756D-02-0.146D+00-0.134D+00
 Coeff-Com:  0.331D+00 0.912D+00
 Coeff:     -0.234D-05-0.660D-06-0.144D-05 0.115D-03-0.397D-04-0.256D-03
 Coeff:     -0.339D-03-0.160D-02-0.743D-03 0.700D-02 0.143D-02-0.680D-02
 Coeff:     -0.137D-01 0.661D-03 0.426D-01 0.756D-02-0.146D+00-0.134D+00
 Coeff:      0.331D+00 0.912D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.91D-07 MaxDP=1.25D-04 DE=-1.83D-07 OVMax= 2.65D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.62D-07    CP:  1.00D+00  1.42D+00
 E= -2847.30091751510     Delta-E=       -0.000000054064 Rises=F Damp=F
 DIIS: error= 1.67D-06 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30091751510     IErMin=20 ErrMin= 1.67D-06
 ErrMax= 1.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-08 BMatP= 7.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-04 0.384D-05 0.257D-04-0.697D-04-0.285D-04 0.329D-05
 Coeff-Com: -0.380D-03-0.554D-03 0.252D-02 0.886D-03-0.863D-03-0.666D-02
 Coeff-Com: -0.148D-01 0.820D-02 0.320D-01 0.168D-01-0.504D-01-0.236D+00
 Coeff-Com:  0.180D+00 0.107D+01
 Coeff:      0.166D-04 0.384D-05 0.257D-04-0.697D-04-0.285D-04 0.329D-05
 Coeff:     -0.380D-03-0.554D-03 0.252D-02 0.886D-03-0.863D-03-0.666D-02
 Coeff:     -0.148D-01 0.820D-02 0.320D-01 0.168D-01-0.504D-01-0.236D+00
 Coeff:      0.180D+00 0.107D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.52D-07 MaxDP=7.58D-05 DE=-5.41D-08 OVMax= 1.74D-04

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.48D-07    CP:  1.00D+00  1.65D+00  1.55D+00
 E= -2847.30091753202     Delta-E=       -0.000000016924 Rises=F Damp=F
 DIIS: error= 1.17D-06 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30091753202     IErMin=20 ErrMin= 1.17D-06
 ErrMax= 1.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-09 BMatP= 1.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.309D-05-0.145D-04 0.910D-06 0.628D-04 0.942D-04 0.334D-03
 Coeff-Com:  0.158D-03-0.146D-02-0.560D-03 0.148D-02 0.263D-02-0.177D-02
 Coeff-Com: -0.853D-02 0.314D-02 0.347D-01 0.163D-01-0.122D+00-0.156D+00
 Coeff-Com:  0.235D+00 0.997D+00
 Coeff:     -0.309D-05-0.145D-04 0.910D-06 0.628D-04 0.942D-04 0.334D-03
 Coeff:      0.158D-03-0.146D-02-0.560D-03 0.148D-02 0.263D-02-0.177D-02
 Coeff:     -0.853D-02 0.314D-02 0.347D-01 0.163D-01-0.122D+00-0.156D+00
 Coeff:      0.235D+00 0.997D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.77D-07 MaxDP=5.29D-05 DE=-1.69D-08 OVMax= 8.38D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.29D-08    CP:  1.00D+00  1.74D+00  1.82D+00  1.55D+00
 E= -2847.30091753691     Delta-E=       -0.000000004891 Rises=F Damp=F
 DIIS: error= 8.57D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30091753691     IErMin=20 ErrMin= 8.57D-07
 ErrMax= 8.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-10 BMatP= 2.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-04 0.751D-05 0.273D-04 0.347D-04 0.184D-03 0.119D-03
 Coeff-Com: -0.990D-03-0.973D-04 0.994D-03 0.198D-02 0.183D-02-0.369D-02
 Coeff-Com: -0.631D-02 0.483D-02 0.153D-01 0.293D-01-0.811D-01-0.242D+00
 Coeff-Com:  0.211D+00 0.107D+01
 Coeff:     -0.167D-04 0.751D-05 0.273D-04 0.347D-04 0.184D-03 0.119D-03
 Coeff:     -0.990D-03-0.973D-04 0.994D-03 0.198D-02 0.183D-02-0.369D-02
 Coeff:     -0.631D-02 0.483D-02 0.153D-01 0.293D-01-0.811D-01-0.242D+00
 Coeff:      0.211D+00 0.107D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.14D-07 MaxDP=4.60D-05 DE=-4.89D-09 OVMax= 3.94D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.62D-08    CP:  1.00D+00  1.79D+00  2.00D+00  1.90D+00  1.69D+00
 E= -2847.30091753919     Delta-E=       -0.000000002285 Rises=F Damp=F
 DIIS: error= 5.41D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30091753919     IErMin=20 ErrMin= 5.41D-07
 ErrMax= 5.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-10 BMatP= 8.98D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.324D-05-0.134D-04-0.183D-04-0.637D-04 0.165D-05 0.333D-03
 Coeff-Com:  0.222D-03-0.249D-03-0.642D-03 0.100D-03 0.197D-02-0.878D-03
 Coeff-Com: -0.853D-02-0.436D-03 0.380D-01 0.340D-01-0.119D+00-0.338D+00
 Coeff-Com:  0.119D+00 0.127D+01
 Coeff:      0.324D-05-0.134D-04-0.183D-04-0.637D-04 0.165D-05 0.333D-03
 Coeff:      0.222D-03-0.249D-03-0.642D-03 0.100D-03 0.197D-02-0.878D-03
 Coeff:     -0.853D-02-0.436D-03 0.380D-01 0.340D-01-0.119D+00-0.338D+00
 Coeff:      0.119D+00 0.127D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.01D-07 MaxDP=4.23D-05 DE=-2.28D-09 OVMax= 3.05D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.91D-08    CP:  1.00D+00  1.81D+00  2.20D+00  2.15D+00  2.30D+00
                    CP:  2.14D+00
 E= -2847.30091754068     Delta-E=       -0.000000001481 Rises=F Damp=F
 DIIS: error= 3.14D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30091754068     IErMin=20 ErrMin= 3.14D-07
 ErrMax= 3.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 4.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.884D-05-0.212D-04-0.114D-03-0.667D-04 0.385D-03 0.498D-04
 Coeff-Com: -0.557D-03-0.551D-03 0.731D-03 0.995D-03 0.499D-03-0.461D-02
 Coeff-Com: -0.339D-02 0.359D-02 0.338D-01 0.698D-01-0.111D+00-0.420D+00
 Coeff-Com:  0.167D-01 0.141D+01
 Coeff:     -0.884D-05-0.212D-04-0.114D-03-0.667D-04 0.385D-03 0.498D-04
 Coeff:     -0.557D-03-0.551D-03 0.731D-03 0.995D-03 0.499D-03-0.461D-02
 Coeff:     -0.339D-02 0.359D-02 0.338D-01 0.698D-01-0.111D+00-0.420D+00
 Coeff:      0.167D-01 0.141D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=7.42D-08 MaxDP=3.14D-05 DE=-1.48D-09 OVMax= 2.23D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.43D-08    CP:  1.00D+00  1.82D+00  2.26D+00  2.36D+00  2.87D+00
                    CP:  2.96D+00  1.53D+00
 E= -2847.30091754089     Delta-E=       -0.000000000215 Rises=F Damp=F
 DIIS: error= 1.23D-07 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30091754089     IErMin=20 ErrMin= 1.23D-07
 ErrMax= 1.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-11 BMatP= 1.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.836D-05-0.297D-04-0.149D-04 0.691D-04-0.106D-03-0.253D-03
 Coeff-Com:  0.118D-03 0.732D-03-0.425D-03-0.205D-03 0.643D-03-0.198D-03
 Coeff-Com: -0.740D-02-0.666D-03 0.576D-01 0.749D-01-0.164D+00-0.464D+00
 Coeff-Com:  0.548D+00 0.955D+00
 Coeff:     -0.836D-05-0.297D-04-0.149D-04 0.691D-04-0.106D-03-0.253D-03
 Coeff:      0.118D-03 0.732D-03-0.425D-03-0.205D-03 0.643D-03-0.198D-03
 Coeff:     -0.740D-02-0.666D-03 0.576D-01 0.749D-01-0.164D+00-0.464D+00
 Coeff:      0.548D+00 0.955D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.19D-08 MaxDP=1.37D-05 DE=-2.15D-10 OVMax= 1.06D-05

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.71D-08    CP:  1.00D+00  1.82D+00  2.29D+00  2.44D+00  3.00D+00
                    CP:  3.00D+00  1.92D+00  1.50D+00
 E= -2847.30091754063     Delta-E=        0.000000000262 Rises=F Damp=F
 DIIS: error= 3.64D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2847.30091754089     IErMin=20 ErrMin= 3.64D-08
 ErrMax= 3.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 6.63D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-04 0.564D-05-0.228D-04-0.392D-04-0.274D-04 0.159D-03
 Coeff-Com:  0.296D-03-0.319D-03-0.613D-03 0.710D-03 0.112D-02 0.694D-03
 Coeff-Com: -0.567D-02-0.554D-02 0.238D-01 0.434D-01-0.857D-01-0.116D+00
 Coeff-Com:  0.199D+00 0.945D+00
 Coeff:      0.110D-04 0.564D-05-0.228D-04-0.392D-04-0.274D-04 0.159D-03
 Coeff:      0.296D-03-0.319D-03-0.613D-03 0.710D-03 0.112D-02 0.694D-03
 Coeff:     -0.567D-02-0.554D-02 0.238D-01 0.434D-01-0.857D-01-0.116D+00
 Coeff:      0.199D+00 0.945D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.43D-09 MaxDP=2.90D-06 DE= 2.62D-10 OVMax= 2.88D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  3.63D-09    CP:  1.00D+00  1.82D+00  2.30D+00  2.45D+00  3.00D+00
                    CP:  3.00D+00  2.06D+00  1.62D+00  1.29D+00
 E= -2847.30091754110     Delta-E=       -0.000000000469 Rises=F Damp=F
 DIIS: error= 1.97D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30091754110     IErMin=20 ErrMin= 1.97D-08
 ErrMax= 1.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-12 BMatP= 1.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-04 0.213D-04 0.853D-05-0.131D-04-0.337D-04-0.616D-04
 Coeff-Com:  0.715D-04 0.169D-04 0.307D-03-0.817D-04-0.757D-03-0.264D-02
 Coeff-Com: -0.403D-02 0.844D-02 0.304D-01 0.176D-02-0.110D+00-0.307D-01
 Coeff-Com:  0.371D+00 0.737D+00
 Coeff:     -0.116D-04 0.213D-04 0.853D-05-0.131D-04-0.337D-04-0.616D-04
 Coeff:      0.715D-04 0.169D-04 0.307D-03-0.817D-04-0.757D-03-0.264D-02
 Coeff:     -0.403D-02 0.844D-02 0.304D-01 0.176D-02-0.110D+00-0.307D-01
 Coeff:      0.371D+00 0.737D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.12D-09 MaxDP=1.27D-06 DE=-4.69D-10 OVMax= 1.34D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.78D-09    CP:  1.00D+00  1.82D+00  2.30D+00  2.46D+00  3.00D+00
                    CP:  3.00D+00  2.07D+00  1.71D+00  1.37D+00  1.19D+00
 E= -2847.30091754074     Delta-E=        0.000000000355 Rises=F Damp=F
 DIIS: error= 1.10D-08 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2847.30091754110     IErMin=20 ErrMin= 1.10D-08
 ErrMax= 1.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-13 BMatP= 2.35D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.291D-05 0.163D-04 0.174D-04-0.392D-04-0.858D-04 0.102D-03
 Coeff-Com:  0.811D-04-0.262D-03-0.211D-03 0.933D-03 0.164D-02-0.421D-02
 Coeff-Com: -0.121D-01 0.397D-02 0.590D-01-0.233D-01-0.109D+00-0.179D+00
 Coeff-Com:  0.648D-01 0.120D+01
 Coeff:      0.291D-05 0.163D-04 0.174D-04-0.392D-04-0.858D-04 0.102D-03
 Coeff:      0.811D-04-0.262D-03-0.211D-03 0.933D-03 0.164D-02-0.421D-02
 Coeff:     -0.121D-01 0.397D-02 0.590D-01-0.233D-01-0.109D+00-0.179D+00
 Coeff:      0.648D-01 0.120D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.53D-09 MaxDP=4.65D-07 DE= 3.55D-10 OVMax= 1.05D-06

 Error on total polarization charges =  0.00530
 SCF Done:  E(UwB97XD) =  -2847.30091754     A.U. after   31 cycles
            NFock= 31  Conv=0.25D-08     -V/T= 2.0303
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.763434529674D+03 PE=-2.195076109016D+04 EE= 8.727074048730D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Apr 23 14:50:04 2020, MaxMem= 16106127360 cpu:           26736.4 elap:            1155.5

## Split Here ##
 (Enter /mnt/data/applications/G16/g16/l502.exe)
 Two-electron integral symmetry not used.
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 16106127360 LenX= 16104987337 LenY= 16104428581
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FMM levels:  10  Number of levels for PrismC:   9
 Inv3:  Mode=1 IEnd=    70073667.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.22D-15 for   1796.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.23D-15 for   4733    146.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.89D-15 for   1484.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.52D-15 for   4507   1521.
 E= -2811.98555986001    
 DIIS: error= 9.70D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2811.98555986001     IErMin= 1 ErrMin= 9.70D-02
 ErrMax= 9.70D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D+01 BMatP= 5.70D+01
 IDIUse=3 WtCom= 3.05D-02 WtEn= 9.70D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.397 Goal=   None    Shift=    0.000
 Gap=    -1.068 Goal=   None    Shift=    0.000
 GapD=   -1.068 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=4.44D-02 MaxDP=5.26D+00              OVMax= 9.92D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.55D-03    CP:  9.96D-01
 E= -2822.54486032536     Delta-E=      -10.559300465357 Rises=F Damp=T
 DIIS: error= 7.25D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2822.54486032536     IErMin= 2 ErrMin= 7.25D-02
 ErrMax= 7.25D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D+01 BMatP= 5.70D+01
 IDIUse=3 WtCom= 2.75D-01 WtEn= 7.25D-01
 Coeff-Com: -0.130D+01 0.230D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.357D+00 0.136D+01
 Gap=     0.128 Goal=   None    Shift=    0.000
 Gap=    -0.144 Goal=   None    Shift=    0.000
 RMSDP=1.13D-02 MaxDP=1.08D+00 DE=-1.06D+01 OVMax= 9.49D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.03D-02    CP:  8.98D-01  1.78D+00
 E= -2822.90517685797     Delta-E=       -0.360316532608 Rises=F Damp=F
 DIIS: error= 6.46D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2822.90517685797     IErMin= 3 ErrMin= 6.46D-02
 ErrMax= 6.46D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D+01 BMatP= 2.52D+01
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.418D+00 0.209D-01 0.561D+00
 Coeff:      0.418D+00 0.209D-01 0.561D+00
 Gap=    -0.018 Goal=   None    Shift=    0.000
 Gap=    -0.164 Goal=   None    Shift=    0.000
 RMSDP=1.30D-02 MaxDP=1.48D+00 DE=-3.60D-01 OVMax= 9.91D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.94D-03    CP:  9.03D-01  1.26D-01  2.45D-01
 E= -2845.41334694942     Delta-E=      -22.508170091451 Rises=F Damp=F
 DIIS: error= 3.12D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2845.41334694942     IErMin= 4 ErrMin= 3.12D-02
 ErrMax= 3.12D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D+00 BMatP= 2.52D+01
 IDIUse=3 WtCom= 6.88D-01 WtEn= 3.12D-01
 EnCoef did   100 forward-backward iterations
 Coeff-Com: -0.432D+00 0.848D+00 0.338D-01 0.550D+00
 Coeff-En:   0.967D-01 0.156D-02 0.000D+00 0.902D+00
 Coeff:     -0.267D+00 0.584D+00 0.232D-01 0.660D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.138 Goal=   None    Shift=    0.000
 RMSDP=1.85D-03 MaxDP=2.49D-01 DE=-2.25D+01 OVMax= 5.36D-01

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.75D-03    CP:  9.02D-01  9.05D-02  2.25D-01  8.94D-01
 E= -2846.31607532933     Delta-E=       -0.902728379908 Rises=F Damp=F
 DIIS: error= 2.38D-02 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2846.31607532933     IErMin= 5 ErrMin= 2.38D-02
 ErrMax= 2.38D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D+00 BMatP= 7.23D+00
 IDIUse=3 WtCom= 7.62D-01 WtEn= 2.38D-01
 Coeff-Com: -0.445D+00 0.793D+00-0.276D-01 0.855D-01 0.595D+00
 Coeff-En:   0.457D-01 0.000D+00 0.000D+00 0.000D+00 0.954D+00
 Coeff:     -0.328D+00 0.604D+00-0.211D-01 0.651D-01 0.680D+00
 Gap=     0.470 Goal=   None    Shift=    0.000
 Gap=     0.184 Goal=   None    Shift=    0.000
 RMSDP=1.08D-03 MaxDP=2.24D-01 DE=-9.03D-01 OVMax= 3.23D-01

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.51D-04    CP:  9.02D-01  9.00D-02  2.15D-01  9.22D-01  6.29D-01
 E= -2846.52586940515     Delta-E=       -0.209794075825 Rises=F Damp=F
 DIIS: error= 2.42D-02 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2846.52586940515     IErMin= 5 ErrMin= 2.38D-02
 ErrMax= 2.42D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D+00 BMatP= 4.33D+00
 IDIUse=3 WtCom= 7.62D-01 WtEn= 2.38D-01
 EnCoef did     2 forward-backward iterations
 Coeff-Com: -0.368D+00 0.646D+00-0.305D-01-0.301D+00 0.397D+00 0.656D+00
 Coeff-En:   0.381D-01 0.000D+00 0.000D+00 0.000D+00 0.229D+00 0.733D+00
 Coeff:     -0.271D+00 0.492D+00-0.233D-01-0.229D+00 0.357D+00 0.674D+00
 Gap=     0.443 Goal=   None    Shift=    0.000
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=8.53D-04 MaxDP=2.14D-01 DE=-2.10D-01 OVMax= 4.05D-01

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.74D-04    CP:  9.02D-01  8.75D-02  2.09D-01  9.11D-01  8.12D-01
                    CP:  3.69D-01
 E= -2846.79066570423     Delta-E=       -0.264796299072 Rises=F Damp=F
 DIIS: error= 1.94D-02 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2846.79066570423     IErMin= 7 ErrMin= 1.94D-02
 ErrMax= 1.94D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D+00 BMatP= 3.47D+00
 IDIUse=3 WtCom= 8.06D-01 WtEn= 1.94D-01
 EnCoef did     2 forward-backward iterations
 Coeff-Com: -0.337D-01 0.113D+00 0.148D-01-0.686D+00-0.617D+00 0.746D+00
 Coeff-Com:  0.146D+01
 Coeff-En:   0.210D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.674D-01
 Coeff-En:   0.912D+00
 Coeff:     -0.231D-01 0.908D-01 0.120D-01-0.553D+00-0.497D+00 0.615D+00
 Coeff:      0.136D+01
 Gap=     0.450 Goal=   None    Shift=    0.000
 Gap=     0.236 Goal=   None    Shift=    0.000
 RMSDP=9.16D-04 MaxDP=1.35D-01 DE=-2.65D-01 OVMax= 2.93D-01

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.89D-04    CP:  9.03D-01  8.61D-02  1.89D-01  8.90D-01  7.63D-01
                    CP:  1.01D+00  1.17D+00
 E= -2847.20234148912     Delta-E=       -0.411675784897 Rises=F Damp=F
 DIIS: error= 6.64D-03 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2847.20234148912     IErMin= 8 ErrMin= 6.64D-03
 ErrMax= 6.64D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-01 BMatP= 2.27D+00
 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.64D-02
 Coeff-Com:  0.535D-01-0.516D-01 0.129D-01-0.185D+00-0.261D+00-0.179D-01
 Coeff-Com:  0.598D+00 0.851D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.500D-01-0.482D-01 0.120D-01-0.172D+00-0.244D+00-0.167D-01
 Coeff:      0.558D+00 0.860D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=4.18D-04 MaxDP=7.97D-02 DE=-4.12D-01 OVMax= 1.30D-01

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.63D-04    CP:  9.04D-01  8.49D-02  1.86D-01  8.76D-01  7.55D-01
                    CP:  8.72D-01  1.44D+00  1.03D+00
 E= -2847.26291822601     Delta-E=       -0.060576736885 Rises=F Damp=F
 DIIS: error= 2.33D-03 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2847.26291822601     IErMin= 9 ErrMin= 2.33D-03
 ErrMax= 2.33D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-02 BMatP= 2.70D-01
 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.33D-02
 Coeff-Com: -0.309D-02 0.984D-02-0.643D-03 0.374D-01 0.109D+00-0.104D+00
 Coeff-Com: -0.843D-01 0.310D+00 0.725D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.301D-02 0.961D-02-0.628D-03 0.365D-01 0.106D+00-0.101D+00
 Coeff:     -0.823D-01 0.303D+00 0.732D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.253 Goal=   None    Shift=    0.000
 RMSDP=2.45D-04 MaxDP=4.10D-02 DE=-6.06D-02 OVMax= 6.75D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.99D-04    CP:  9.04D-01  8.44D-02  1.89D-01  8.75D-01  7.49D-01
                    CP:  7.92D-01  1.26D+00  1.11D+00  1.11D+00
 E= -2847.28395607040     Delta-E=       -0.021037844395 Rises=F Damp=F
 DIIS: error= 1.56D-03 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2847.28395607040     IErMin=10 ErrMin= 1.56D-03
 ErrMax= 1.56D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-03 BMatP= 5.86D-02
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02
 Coeff-Com: -0.772D-02 0.116D-01-0.535D-03 0.267D-01 0.697D-01-0.322D-01
 Coeff-Com: -0.670D-01 0.355D-01 0.239D+00 0.725D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.760D-02 0.114D-01-0.526D-03 0.263D-01 0.686D-01-0.317D-01
 Coeff:     -0.660D-01 0.350D-01 0.235D+00 0.729D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.268 Goal=   None    Shift=    0.000
 RMSDP=1.51D-04 MaxDP=3.57D-02 DE=-2.10D-02 OVMax= 6.34D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.69D-05    CP:  9.04D-01  8.35D-02  1.90D-01  8.73D-01  7.40D-01
                    CP:  7.57D-01  1.20D+00  1.12D+00  1.34D+00  1.37D+00
 E= -2847.29055940260     Delta-E=       -0.006603332193 Rises=F Damp=F
 DIIS: error= 1.35D-03 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2847.29055940260     IErMin=11 ErrMin= 1.35D-03
 ErrMax= 1.35D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-02 BMatP= 8.28D-03
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02
 Coeff-Com: -0.139D-01 0.195D-01-0.985D-04-0.539D-02 0.520D-02 0.338D-01
 Coeff-Com:  0.257D-01-0.699D-01-0.185D+00 0.289D+00 0.902D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.137D-01 0.192D-01-0.970D-04-0.530D-02 0.511D-02 0.332D-01
 Coeff:      0.253D-01-0.688D-01-0.183D+00 0.285D+00 0.903D+00
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.58D-04 MaxDP=2.47D-02 DE=-6.60D-03 OVMax= 5.15D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.84D-05    CP:  9.04D-01  8.34D-02  1.92D-01  8.71D-01  7.33D-01
                    CP:  7.20D-01  1.10D+00  1.07D+00  1.49D+00  1.90D+00
                    CP:  1.58D+00
 E= -2847.29645817632     Delta-E=       -0.005898773721 Rises=F Damp=F
 DIIS: error= 7.14D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2847.29645817632     IErMin=12 ErrMin= 7.14D-04
 ErrMax= 7.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 8.28D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.14D-03
 Coeff-Com: -0.826D-02 0.114D-01 0.714D-03-0.539D-02-0.201D-01 0.180D-01
 Coeff-Com:  0.162D-01-0.462D-01-0.201D+00-0.269D+00 0.134D+00 0.137D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.821D-02 0.113D-01 0.709D-03-0.535D-02-0.199D-01 0.179D-01
 Coeff:      0.161D-01-0.459D-01-0.200D+00-0.267D+00 0.133D+00 0.137D+01
 Gap=     0.354 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.93D-04 MaxDP=3.03D-02 DE=-5.90D-03 OVMax= 6.29D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.41D-05    CP:  9.04D-01  8.38D-02  1.94D-01  8.69D-01  7.22D-01
                    CP:  6.80D-01  1.00D+00  1.01D+00  1.63D+00  2.52D+00
                    CP:  2.58D+00  2.10D+00
 E= -2847.29949232820     Delta-E=       -0.003034151880 Rises=F Damp=F
 DIIS: error= 7.92D-04 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2847.29949232820     IErMin=12 ErrMin= 7.14D-04
 ErrMax= 7.92D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-03 BMatP= 1.35D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.14D-03
 Coeff-Com: -0.474D-02 0.695D-02 0.204D-03 0.287D-02-0.304D-02-0.928D-03
 Coeff-Com: -0.144D-01-0.157D-01-0.381D-01-0.116D+00 0.926D-01 0.420D+00
 Coeff-Com:  0.670D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.470D-02 0.690D-02 0.202D-03 0.285D-02-0.302D-02-0.921D-03
 Coeff:     -0.143D-01-0.156D-01-0.378D-01-0.115D+00 0.919D-01 0.417D+00
 Coeff:      0.673D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.34D-05 MaxDP=4.76D-03 DE=-3.03D-03 OVMax= 5.92D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.52D-05    CP:  9.04D-01  8.38D-02  1.94D-01  8.69D-01  7.20D-01
                    CP:  6.85D-01  1.01D+00  1.02D+00  1.64D+00  2.53D+00
                    CP:  2.70D+00  2.33D+00  1.12D+00
 E= -2847.29991901971     Delta-E=       -0.000426691513 Rises=F Damp=F
 DIIS: error= 5.62D-04 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2847.29991901971     IErMin=14 ErrMin= 5.62D-04
 ErrMax= 5.62D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-04 BMatP= 1.35D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.62D-03
 Coeff-Com: -0.743D-03 0.130D-02-0.114D-03 0.197D-02 0.232D-02-0.142D-02
 Coeff-Com: -0.100D-01-0.993D-02 0.804D-02 0.287D-01 0.241D+00-0.487D+00
 Coeff-Com: -0.204D+00 0.143D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.739D-03 0.129D-02-0.114D-03 0.196D-02 0.231D-02-0.141D-02
 Coeff:     -0.995D-02-0.987D-02 0.799D-02 0.285D-01 0.240D+00-0.484D+00
 Coeff:     -0.203D+00 0.143D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.00D-05 MaxDP=9.72D-03 DE=-4.27D-04 OVMax= 1.15D-02

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.32D-05    CP:  9.04D-01  8.37D-02  1.94D-01  8.68D-01  7.17D-01
                    CP:  6.87D-01  1.01D+00  1.02D+00  1.66D+00  2.57D+00
                    CP:  2.93D+00  2.60D+00  1.53D+00  2.16D+00
 E= -2847.30038449621     Delta-E=       -0.000465476502 Rises=F Damp=F
 DIIS: error= 2.20D-04 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2847.30038449621     IErMin=15 ErrMin= 2.20D-04
 ErrMax= 2.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 8.98D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03
 Coeff-Com:  0.841D-03-0.113D-02-0.146D-03-0.681D-03 0.166D-02 0.130D-02
 Coeff-Com:  0.258D-02-0.293D-02 0.892D-03 0.461D-01 0.108D+00-0.370D+00
 Coeff-Com: -0.381D+00 0.543D+00 0.105D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.839D-03-0.113D-02-0.146D-03-0.679D-03 0.166D-02 0.129D-02
 Coeff:      0.257D-02-0.292D-02 0.890D-03 0.460D-01 0.108D+00-0.370D+00
 Coeff:     -0.380D+00 0.541D+00 0.105D+01
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.87D-05 MaxDP=1.04D-02 DE=-4.65D-04 OVMax= 1.05D-02

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.59D-05    CP:  9.04D-01  8.37D-02  1.94D-01  8.67D-01  7.15D-01
                    CP:  6.85D-01  1.00D+00  1.02D+00  1.67D+00  2.63D+00
                    CP:  3.00D+00  2.87D+00  1.89D+00  3.00D+00  1.77D+00
 E= -2847.30062127223     Delta-E=       -0.000236776017 Rises=F Damp=F
 DIIS: error= 2.07D-04 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2847.30062127223     IErMin=16 ErrMin= 2.07D-04
 ErrMax= 2.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-05 BMatP= 1.01D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03
 Coeff-Com:  0.817D-03-0.119D-02-0.126D-04-0.508D-03 0.576D-03 0.367D-04
 Coeff-Com:  0.261D-02 0.437D-02 0.270D-02-0.104D-02-0.803D-01 0.569D-01
 Coeff-Com:  0.589D-01-0.265D+00 0.194D+00 0.103D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.816D-03-0.118D-02-0.126D-04-0.507D-03 0.574D-03 0.366D-04
 Coeff:      0.260D-02 0.436D-02 0.269D-02-0.103D-02-0.802D-01 0.568D-01
 Coeff:      0.587D-01-0.265D+00 0.194D+00 0.103D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.50D-05 MaxDP=7.08D-03 DE=-2.37D-04 OVMax= 5.72D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.68D-06    CP:  9.04D-01  8.38D-02  1.94D-01  8.67D-01  7.13D-01
                    CP:  6.81D-01  9.93D-01  1.01D+00  1.68D+00  2.68D+00
                    CP:  3.00D+00  3.00D+00  2.08D+00  3.00D+00  2.52D+00
                    CP:  1.91D+00
 E= -2847.30073124885     Delta-E=       -0.000109976627 Rises=F Damp=F
 DIIS: error= 1.61D-04 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2847.30073124885     IErMin=17 ErrMin= 1.61D-04
 ErrMax= 1.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-05 BMatP= 8.92D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03
 Coeff-Com: -0.166D-04-0.255D-04 0.333D-04 0.773D-03 0.150D-02-0.202D-02
 Coeff-Com: -0.229D-02 0.889D-02 0.201D-01-0.609D-02-0.118D+00 0.219D+00
 Coeff-Com:  0.306D+00-0.379D+00-0.821D+00 0.945D-01 0.168D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.166D-04-0.255D-04 0.333D-04 0.772D-03 0.150D-02-0.202D-02
 Coeff:     -0.229D-02 0.887D-02 0.200D-01-0.608D-02-0.118D+00 0.219D+00
 Coeff:      0.306D+00-0.379D+00-0.820D+00 0.943D-01 0.168D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.29D-05 MaxDP=1.10D-02 DE=-1.10D-04 OVMax= 9.37D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.55D-05    CP:  9.04D-01  8.37D-02  1.94D-01  8.67D-01  7.12D-01
                    CP:  6.79D-01  9.87D-01  1.00D+00  1.68D+00  2.69D+00
                    CP:  3.00D+00  3.00D+00  2.28D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.95D+00
 E= -2847.30083222129     Delta-E=       -0.000100972436 Rises=F Damp=F
 DIIS: error= 8.39D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2847.30083222129     IErMin=18 ErrMin= 8.39D-05
 ErrMax= 8.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 3.68D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.378D-03 0.530D-03 0.309D-04 0.476D-03 0.527D-03-0.148D-02
 Coeff-Com: -0.196D-02 0.401D-02 0.127D-01 0.212D-02-0.278D-01 0.526D-01
 Coeff-Com:  0.128D+00 0.861D-03-0.473D+00-0.566D+00 0.822D+00 0.105D+01
 Coeff:     -0.378D-03 0.530D-03 0.309D-04 0.476D-03 0.527D-03-0.148D-02
 Coeff:     -0.196D-02 0.401D-02 0.127D-01 0.212D-02-0.278D-01 0.526D-01
 Coeff:      0.128D+00 0.861D-03-0.473D+00-0.566D+00 0.822D+00 0.105D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.14D-05 MaxDP=7.05D-03 DE=-1.01D-04 OVMax= 6.42D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.39D-05    CP:  9.04D-01  8.37D-02  1.94D-01  8.67D-01  7.12D-01
                    CP:  6.78D-01  9.84D-01  9.99D-01  1.68D+00  2.71D+00
                    CP:  3.00D+00  3.00D+00  2.42D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.91D+00
 E= -2847.30086068707     Delta-E=       -0.000028465778 Rises=F Damp=F
 DIIS: error= 2.05D-05 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2847.30086068707     IErMin=19 ErrMin= 2.05D-05
 ErrMax= 2.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 1.80D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-03 0.163D-03 0.167D-04-0.986D-04-0.916D-04-0.484D-03
 Coeff-Com:  0.170D-03 0.296D-04 0.189D-02 0.802D-02 0.132D-01-0.408D-01
 Coeff-Com: -0.146D-01 0.655D-01 0.996D-02-0.199D+00 0.764D-02 0.271D+00
 Coeff-Com:  0.877D+00
 Coeff:     -0.126D-03 0.163D-03 0.167D-04-0.986D-04-0.916D-04-0.484D-03
 Coeff:      0.170D-03 0.296D-04 0.189D-02 0.802D-02 0.132D-01-0.408D-01
 Coeff:     -0.146D-01 0.655D-01 0.996D-02-0.199D+00 0.764D-02 0.271D+00
 Coeff:      0.877D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.59D-06 MaxDP=1.37D-03 DE=-2.85D-05 OVMax= 1.25D-03

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.42D-06    CP:  9.04D-01  8.37D-02  1.94D-01  8.67D-01  7.11D-01
                    CP:  6.78D-01  9.84D-01  9.98D-01  1.68D+00  2.71D+00
                    CP:  3.00D+00  3.00D+00  2.45D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.10D+00  1.20D+00
 E= -2847.30086295855     Delta-E=       -0.000002271485 Rises=F Damp=F
 DIIS: error= 8.91D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30086295855     IErMin=20 ErrMin= 8.91D-06
 ErrMax= 8.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-07 BMatP= 2.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.549D-06-0.153D-04 0.287D-05-0.110D-03-0.880D-04-0.183D-03
 Coeff-Com:  0.420D-03-0.608D-03-0.645D-03 0.331D-02 0.108D-01-0.293D-01
 Coeff-Com: -0.251D-01 0.294D-01 0.741D-01 0.193D-01-0.123D+00-0.873D-01
 Coeff-Com:  0.275D+00 0.854D+00
 Coeff:      0.549D-06-0.153D-04 0.287D-05-0.110D-03-0.880D-04-0.183D-03
 Coeff:      0.420D-03-0.608D-03-0.645D-03 0.331D-02 0.108D-01-0.293D-01
 Coeff:     -0.251D-01 0.294D-01 0.741D-01 0.193D-01-0.123D+00-0.873D-01
 Coeff:      0.275D+00 0.854D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.81D-06 MaxDP=4.04D-04 DE=-2.27D-06 OVMax= 4.88D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2847.30086351153     Delta-E=       -0.000000552980 Rises=F Damp=F
 DIIS: error= 6.63D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30086351153     IErMin=20 ErrMin= 6.63D-06
 ErrMax= 6.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 6.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.257D-05-0.686D-05 0.255D-04-0.192D-04-0.103D-04-0.661D-05
 Coeff-Com: -0.330D-03-0.495D-03-0.270D-02 0.533D-03 0.518D-02 0.721D-03
 Coeff-Com: -0.237D-02-0.360D-02 0.473D-01-0.268D-01-0.705D-01-0.230D+00
 Coeff-Com:  0.318D+00 0.965D+00
 Coeff:     -0.257D-05-0.686D-05 0.255D-04-0.192D-04-0.103D-04-0.661D-05
 Coeff:     -0.330D-03-0.495D-03-0.270D-02 0.533D-03 0.518D-02 0.721D-03
 Coeff:     -0.237D-02-0.360D-02 0.473D-01-0.268D-01-0.705D-01-0.230D+00
 Coeff:      0.318D+00 0.965D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=2.90D-04 DE=-5.53D-07 OVMax= 4.37D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.31D-06    CP:  1.00D+00
 E= -2847.30086371415     Delta-E=       -0.000000202619 Rises=F Damp=F
 DIIS: error= 5.39D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30086371415     IErMin=20 ErrMin= 5.39D-06
 ErrMax= 5.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 1.87D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.504D-05 0.617D-04 0.336D-04-0.807D-05-0.159D-03 0.309D-04
 Coeff-Com:  0.324D-03-0.980D-03-0.106D-02 0.685D-02 0.354D-02-0.475D-02
 Coeff-Com: -0.258D-01-0.320D-03 0.281D-01 0.317D-01-0.114D+00-0.122D+00
 Coeff-Com:  0.259D+00 0.940D+00
 Coeff:     -0.504D-05 0.617D-04 0.336D-04-0.807D-05-0.159D-03 0.309D-04
 Coeff:      0.324D-03-0.980D-03-0.106D-02 0.685D-02 0.354D-02-0.475D-02
 Coeff:     -0.258D-01-0.320D-03 0.281D-01 0.317D-01-0.114D+00-0.122D+00
 Coeff:      0.259D+00 0.940D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.27D-07 MaxDP=9.08D-05 DE=-2.03D-07 OVMax= 2.09D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.02D-07    CP:  1.00D+00  1.37D+00
 E= -2847.30086379072     Delta-E=       -0.000000076570 Rises=F Damp=F
 DIIS: error= 3.05D-06 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30086379072     IErMin=20 ErrMin= 3.05D-06
 ErrMax= 3.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 1.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.202D-04 0.119D-04-0.448D-05-0.668D-04 0.810D-04 0.138D-03
 Coeff-Com:  0.315D-03-0.544D-03 0.300D-03-0.380D-04-0.381D-03-0.237D-02
 Coeff-Com: -0.115D-01 0.931D-02 0.260D-01 0.423D-01-0.132D+00-0.236D+00
 Coeff-Com:  0.292D+00 0.101D+01
 Coeff:      0.202D-04 0.119D-04-0.448D-05-0.668D-04 0.810D-04 0.138D-03
 Coeff:      0.315D-03-0.544D-03 0.300D-03-0.380D-04-0.381D-03-0.237D-02
 Coeff:     -0.115D-01 0.931D-02 0.260D-01 0.423D-01-0.132D+00-0.236D+00
 Coeff:      0.292D+00 0.101D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.39D-07 MaxDP=8.10D-05 DE=-7.66D-08 OVMax= 2.00D-04

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.34D-07    CP:  1.00D+00  1.63D+00  1.33D+00
 E= -2847.30086381914     Delta-E=       -0.000000028413 Rises=F Damp=F
 DIIS: error= 2.04D-06 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30086381914     IErMin=20 ErrMin= 2.04D-06
 ErrMax= 2.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-09 BMatP= 1.31D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-04-0.145D-04-0.700D-05 0.497D-04 0.104D-03 0.437D-03
 Coeff-Com:  0.819D-04-0.256D-02-0.109D-02 0.254D-02 0.675D-02-0.351D-02
 Coeff-Com: -0.470D-02-0.271D-02 0.371D-01-0.104D-01-0.131D+00-0.143D+00
 Coeff-Com:  0.229D+00 0.102D+01
 Coeff:      0.165D-04-0.145D-04-0.700D-05 0.497D-04 0.104D-03 0.437D-03
 Coeff:      0.819D-04-0.256D-02-0.109D-02 0.254D-02 0.675D-02-0.351D-02
 Coeff:     -0.470D-02-0.271D-02 0.371D-01-0.104D-01-0.131D+00-0.143D+00
 Coeff:      0.229D+00 0.102D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.59D-07 MaxDP=6.38D-05 DE=-2.84D-08 OVMax= 1.00D-04

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.03D-07    CP:  1.00D+00  1.75D+00  1.57D+00  1.65D+00
 E= -2847.30086383024     Delta-E=       -0.000000011109 Rises=F Damp=F
 DIIS: error= 1.45D-06 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30086383024     IErMin=20 ErrMin= 1.45D-06
 ErrMax= 1.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 6.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.690D-05 0.121D-04-0.123D-04 0.152D-05-0.121D-03-0.551D-04
 Coeff-Com:  0.253D-03 0.743D-03 0.458D-04-0.722D-03 0.206D-02-0.135D-03
 Coeff-Com: -0.751D-02-0.149D-01 0.382D-01 0.690D-01-0.984D-01-0.357D+00
 Coeff-Com:  0.108D+00 0.126D+01
 Coeff:     -0.690D-05 0.121D-04-0.123D-04 0.152D-05-0.121D-03-0.551D-04
 Coeff:      0.253D-03 0.743D-03 0.458D-04-0.722D-03 0.206D-02-0.135D-03
 Coeff:     -0.751D-02-0.149D-01 0.382D-01 0.690D-01-0.984D-01-0.357D+00
 Coeff:      0.108D+00 0.126D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.09D-07 MaxDP=6.04D-05 DE=-1.11D-08 OVMax= 6.86D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.40D-08    CP:  1.00D+00  1.82D+00  1.73D+00  2.21D+00  1.97D+00
 E= -2847.30086383614     Delta-E=       -0.000000005892 Rises=F Damp=F
 DIIS: error= 9.43D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30086383614     IErMin=20 ErrMin= 9.43D-07
 ErrMax= 9.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-10 BMatP= 2.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.339D-05-0.304D-05 0.145D-04-0.810D-04-0.602D-04 0.887D-03
 Coeff-Com:  0.697D-03-0.112D-02-0.312D-02 0.864D-03 0.300D-02 0.499D-03
 Coeff-Com: -0.135D-01 0.156D-01 0.592D-01 0.203D-01-0.186D+00-0.372D+00
 Coeff-Com:  0.303D+00 0.117D+01
 Coeff:      0.339D-05-0.304D-05 0.145D-04-0.810D-04-0.602D-04 0.887D-03
 Coeff:      0.697D-03-0.112D-02-0.312D-02 0.864D-03 0.300D-02 0.499D-03
 Coeff:     -0.135D-01 0.156D-01 0.592D-01 0.203D-01-0.186D+00-0.372D+00
 Coeff:      0.303D+00 0.117D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.58D-07 MaxDP=4.69D-05 DE=-5.89D-09 OVMax= 5.29D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.44D-08    CP:  1.00D+00  1.84D+00  1.90D+00  2.55D+00  2.84D+00
                    CP:  1.99D+00
 E= -2847.30086383891     Delta-E=       -0.000000002770 Rises=F Damp=F
 DIIS: error= 4.70D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30086383891     IErMin=20 ErrMin= 4.70D-07
 ErrMax= 4.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-10 BMatP= 8.14D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.719D-05-0.334D-04-0.661D-04-0.159D-04 0.272D-05-0.165D-03
 Coeff-Com: -0.295D-03 0.122D-02 0.143D-02-0.216D-02-0.183D-02 0.342D-03
 Coeff-Com:  0.110D-02 0.175D-02 0.285D-01 0.613D-01-0.664D-01-0.417D+00
 Coeff-Com:  0.106D+00 0.129D+01
 Coeff:      0.719D-05-0.334D-04-0.661D-04-0.159D-04 0.272D-05-0.165D-03
 Coeff:     -0.295D-03 0.122D-02 0.143D-02-0.216D-02-0.183D-02 0.342D-03
 Coeff:      0.110D-02 0.175D-02 0.285D-01 0.613D-01-0.664D-01-0.417D+00
 Coeff:      0.106D+00 0.129D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=3.03D-05 DE=-2.77D-09 OVMax= 3.40D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.93D-08    CP:  1.00D+00  1.84D+00  1.92D+00  2.81D+00  3.00D+00
                    CP:  2.78D+00  1.48D+00
 E= -2847.30086383967     Delta-E=       -0.000000000760 Rises=F Damp=F
 DIIS: error= 2.02D-07 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30086383967     IErMin=20 ErrMin= 2.02D-07
 ErrMax= 2.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 6.52D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.186D-04 0.129D-04 0.609D-04-0.311D-03-0.350D-03 0.279D-03
 Coeff-Com:  0.143D-02 0.520D-03-0.197D-02-0.114D-02 0.357D-02-0.179D-02
 Coeff-Com: -0.130D-01-0.708D-02 0.635D-01 0.876D-01-0.172D+00-0.339D+00
 Coeff-Com:  0.342D+00 0.104D+01
 Coeff:     -0.186D-04 0.129D-04 0.609D-04-0.311D-03-0.350D-03 0.279D-03
 Coeff:      0.143D-02 0.520D-03-0.197D-02-0.114D-02 0.357D-02-0.179D-02
 Coeff:     -0.130D-01-0.708D-02 0.635D-01 0.876D-01-0.172D+00-0.339D+00
 Coeff:      0.342D+00 0.104D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.62D-08 MaxDP=1.32D-05 DE=-7.60D-10 OVMax= 1.58D-05

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.41D-08    CP:  1.00D+00  1.85D+00  1.95D+00  2.89D+00  3.00D+00
                    CP:  3.00D+00  1.91D+00  1.55D+00
 E= -2847.30086384002     Delta-E=       -0.000000000357 Rises=F Damp=F
 DIIS: error= 9.16D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30086384002     IErMin=20 ErrMin= 9.16D-08
 ErrMax= 9.16D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-11 BMatP= 1.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-04 0.526D-05-0.585D-04-0.745D-04 0.389D-04 0.201D-03
 Coeff-Com: -0.515D-04-0.188D-03 0.136D-03 0.163D-02-0.149D-02-0.698D-02
 Coeff-Com: -0.105D-01 0.185D-01 0.487D-01 0.129D-01-0.159D+00-0.103D+00
 Coeff-Com:  0.359D+00 0.840D+00
 Coeff:      0.177D-04 0.526D-05-0.585D-04-0.745D-04 0.389D-04 0.201D-03
 Coeff:     -0.515D-04-0.188D-03 0.136D-03 0.163D-02-0.149D-02-0.698D-02
 Coeff:     -0.105D-01 0.185D-01 0.487D-01 0.129D-01-0.159D+00-0.103D+00
 Coeff:      0.359D+00 0.840D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.35D-08 MaxDP=3.30D-06 DE=-3.57D-10 OVMax= 4.59D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  5.96D-09    CP:  1.00D+00  1.85D+00  1.97D+00  2.90D+00  3.00D+00
                    CP:  3.00D+00  2.06D+00  1.69D+00  1.42D+00
 E= -2847.30086384021     Delta-E=       -0.000000000184 Rises=F Damp=F
 DIIS: error= 4.09D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30086384021     IErMin=20 ErrMin= 4.09D-08
 ErrMax= 4.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-12 BMatP= 4.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-04 0.341D-04 0.321D-04-0.488D-04-0.971D-04-0.175D-04
 Coeff-Com:  0.145D-03 0.641D-04-0.145D-03 0.930D-04 0.475D-03-0.197D-03
 Coeff-Com: -0.533D-02-0.508D-02 0.236D-01 0.276D-01-0.602D-01-0.121D+00
 Coeff-Com:  0.132D+00 0.101D+01
 Coeff:     -0.108D-04 0.341D-04 0.321D-04-0.488D-04-0.971D-04-0.175D-04
 Coeff:      0.145D-03 0.641D-04-0.145D-03 0.930D-04 0.475D-03-0.197D-03
 Coeff:     -0.533D-02-0.508D-02 0.236D-01 0.276D-01-0.602D-01-0.121D+00
 Coeff:      0.132D+00 0.101D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.83D-09 MaxDP=1.23D-06 DE=-1.84D-10 OVMax= 1.34D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  2.93D-09    CP:  1.00D+00  1.85D+00  1.97D+00  2.90D+00  3.00D+00
                    CP:  3.00D+00  2.10D+00  1.73D+00  1.55D+00  1.37D+00
 E= -2847.30086384000     Delta-E=        0.000000000204 Rises=F Damp=F
 DIIS: error= 2.83D-08 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2847.30086384021     IErMin=20 ErrMin= 2.83D-08
 ErrMax= 2.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 3.39D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.898D-05 0.172D-04-0.278D-05-0.680D-04-0.235D-04 0.993D-04
 Coeff-Com:  0.424D-05-0.410D-03 0.389D-03 0.186D-02 0.297D-02-0.688D-02
 Coeff-Com: -0.147D-01 0.406D-02 0.525D-01 0.559D-02-0.119D+00-0.204D+00
 Coeff-Com:  0.972D-01 0.118D+01
 Coeff:      0.898D-05 0.172D-04-0.278D-05-0.680D-04-0.235D-04 0.993D-04
 Coeff:      0.424D-05-0.410D-03 0.389D-03 0.186D-02 0.297D-02-0.688D-02
 Coeff:     -0.147D-01 0.406D-02 0.525D-01 0.559D-02-0.119D+00-0.204D+00
 Coeff:      0.972D-01 0.118D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.71D-09 MaxDP=1.35D-06 DE= 2.04D-10 OVMax= 1.05D-06

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  1.43D-09    CP:  1.00D+00  1.85D+00  1.97D+00  2.90D+00  3.00D+00
                    CP:  3.00D+00  2.12D+00  1.74D+00  1.63D+00  1.67D+00
                    CP:  1.84D+00
 E= -2847.30086384003     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 1.86D-08 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2847.30086384021     IErMin=20 ErrMin= 1.86D-08
 ErrMax= 1.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-13 BMatP= 1.21D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.547D-06 0.328D-05-0.442D-05 0.109D-04-0.712D-06-0.289D-04
 Coeff-Com: -0.134D-03 0.958D-04 0.609D-03 0.120D-02-0.906D-03-0.420D-02
 Coeff-Com: -0.576D-02 0.979D-02 0.205D-01 0.363D-02-0.104D+00-0.329D+00
 Coeff-Com:  0.335D+00 0.107D+01
 Coeff:      0.547D-06 0.328D-05-0.442D-05 0.109D-04-0.712D-06-0.289D-04
 Coeff:     -0.134D-03 0.958D-04 0.609D-03 0.120D-02-0.906D-03-0.420D-02
 Coeff:     -0.576D-02 0.979D-02 0.205D-01 0.363D-02-0.104D+00-0.329D+00
 Coeff:      0.335D+00 0.107D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.64D-09 MaxDP=1.09D-06 DE=-2.73D-11 OVMax= 7.84D-07

 >>>>>>>>>> Convergence criterion not met.
 Error on total polarization charges =  0.00537
 SCF Done:  E(UwB97XD) =  -2847.30086384     A.U. after   33 cycles
            NFock= 32  Conv=0.26D-08     -V/T= 2.0303
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.763476223550D+03 PE=-2.195193826412D+04 EE= 8.727603813642D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Apr 23 15:11:56 2020, MaxMem= 16106127360 cpu:           27639.9 elap:            1193.9

## Split Here ##
 (Enter /mnt/data/applications/G16/g16/l502.exe)
 Two-electron integral symmetry not used.
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 16106127360 LenX= 16104987337 LenY= 16104428581
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FMM levels:  10  Number of levels for PrismC:   9
 Inv3:  Mode=1 IEnd=    69870828.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.11D-15 for   1522.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.43D-15 for   3762   3659.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.00D-15 for   1783.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.39D-15 for   2850   2066.
 E= -2811.97113640879    
 DIIS: error= 9.70D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2811.97113640879     IErMin= 1 ErrMin= 9.70D-02
 ErrMax= 9.70D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D+01 BMatP= 5.71D+01
 IDIUse=3 WtCom= 2.97D-02 WtEn= 9.70D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.395 Goal=   None    Shift=    0.000
 Gap=    -1.061 Goal=   None    Shift=    0.000
 GapD=   -1.061 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=4.43D-02 MaxDP=5.23D+00              OVMax= 9.92D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.54D-03    CP:  9.96D-01
 E= -2822.53936231876     Delta-E=      -10.568225909963 Rises=F Damp=T
 DIIS: error= 7.26D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2822.53936231876     IErMin= 2 ErrMin= 7.26D-02
 ErrMax= 7.26D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D+01 BMatP= 5.71D+01
 IDIUse=3 WtCom= 2.74D-01 WtEn= 7.26D-01
 Coeff-Com: -0.130D+01 0.230D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.357D+00 0.136D+01
 Gap=     0.143 Goal=   None    Shift=    0.000
 Gap=    -0.156 Goal=   None    Shift=    0.000
 RMSDP=1.13D-02 MaxDP=1.08D+00 DE=-1.06D+01 OVMax= 9.50D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.03D-02    CP:  8.98D-01  1.78D+00
 E= -2822.85470115559     Delta-E=       -0.315338836837 Rises=F Damp=F
 DIIS: error= 6.40D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2822.85470115559     IErMin= 3 ErrMin= 6.40D-02
 ErrMax= 6.40D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D+01 BMatP= 2.52D+01
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.418D+00 0.209D-01 0.561D+00
 Coeff:      0.418D+00 0.209D-01 0.561D+00
 Gap=    -0.010 Goal=   None    Shift=    0.000
 Gap=    -0.164 Goal=   None    Shift=    0.000
 RMSDP=1.30D-02 MaxDP=1.49D+00 DE=-3.15D-01 OVMax= 9.91D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.95D-03    CP:  9.03D-01  1.26D-01  2.44D-01
 E= -2845.40952646885     Delta-E=      -22.554825313260 Rises=F Damp=F
 DIIS: error= 3.16D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2845.40952646885     IErMin= 4 ErrMin= 3.16D-02
 ErrMax= 3.16D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D+00 BMatP= 2.52D+01
 IDIUse=3 WtCom= 6.84D-01 WtEn= 3.16D-01
 EnCoef did   100 forward-backward iterations
 Coeff-Com: -0.432D+00 0.848D+00 0.338D-01 0.550D+00
 Coeff-En:   0.969D-01 0.157D-02 0.000D+00 0.902D+00
 Coeff:     -0.265D+00 0.581D+00 0.231D-01 0.661D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.137 Goal=   None    Shift=    0.000
 RMSDP=1.86D-03 MaxDP=2.51D-01 DE=-2.26D+01 OVMax= 5.40D-01

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.76D-03    CP:  9.02D-01  9.05D-02  2.24D-01  8.93D-01
 E= -2846.31999848343     Delta-E=       -0.910472014579 Rises=F Damp=F
 DIIS: error= 2.34D-02 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2846.31999848343     IErMin= 5 ErrMin= 2.34D-02
 ErrMax= 2.34D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D+00 BMatP= 7.24D+00
 IDIUse=3 WtCom= 7.66D-01 WtEn= 2.34D-01
 Coeff-Com: -0.443D+00 0.789D+00-0.276D-01 0.869D-01 0.594D+00
 Coeff-En:   0.455D-01 0.000D+00 0.000D+00 0.000D+00 0.955D+00
 Coeff:     -0.329D+00 0.605D+00-0.212D-01 0.665D-01 0.679D+00
 Gap=     0.469 Goal=   None    Shift=    0.000
 Gap=     0.182 Goal=   None    Shift=    0.000
 RMSDP=1.09D-03 MaxDP=2.25D-01 DE=-9.10D-01 OVMax= 3.16D-01

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.51D-04    CP:  9.02D-01  9.01D-02  2.15D-01  9.22D-01  6.28D-01
 E= -2846.51860674777     Delta-E=       -0.198608264340 Rises=F Damp=F
 DIIS: error= 2.45D-02 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2846.51860674777     IErMin= 5 ErrMin= 2.34D-02
 ErrMax= 2.45D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D+00 BMatP= 4.31D+00
 IDIUse=3 WtCom= 7.66D-01 WtEn= 2.34D-01
 EnCoef did     2 forward-backward iterations
 Coeff-Com: -0.369D+00 0.648D+00-0.307D-01-0.296D+00 0.399D+00 0.649D+00
 Coeff-En:   0.384D-01 0.000D+00 0.000D+00 0.000D+00 0.242D+00 0.719D+00
 Coeff:     -0.274D+00 0.497D+00-0.235D-01-0.227D+00 0.362D+00 0.666D+00
 Gap=     0.440 Goal=   None    Shift=    0.000
 Gap=     0.192 Goal=   None    Shift=    0.000
 RMSDP=8.46D-04 MaxDP=2.12D-01 DE=-1.99D-01 OVMax= 3.90D-01

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.67D-04    CP:  9.02D-01  8.76D-02  2.09D-01  9.11D-01  8.09D-01
                    CP:  3.71D-01
 E= -2846.78480811755     Delta-E=       -0.266201369777 Rises=F Damp=F
 DIIS: error= 1.92D-02 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2846.78480811755     IErMin= 7 ErrMin= 1.92D-02
 ErrMax= 1.92D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D+00 BMatP= 3.50D+00
 IDIUse=3 WtCom= 8.08D-01 WtEn= 1.92D-01
 EnCoef did     2 forward-backward iterations
 Coeff-Com: -0.413D-01 0.125D+00 0.140D-01-0.693D+00-0.612D+00 0.729D+00
 Coeff-Com:  0.148D+01
 Coeff-En:   0.218D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.561D-01
 Coeff-En:   0.922D+00
 Coeff:     -0.292D-01 0.101D+00 0.113D-01-0.560D+00-0.495D+00 0.600D+00
 Coeff:      0.137D+01
 Gap=     0.449 Goal=   None    Shift=    0.000
 Gap=     0.234 Goal=   None    Shift=    0.000
 RMSDP=9.00D-04 MaxDP=1.29D-01 DE=-2.66D-01 OVMax= 2.90D-01

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.78D-04    CP:  9.03D-01  8.61D-02  1.89D-01  8.91D-01  7.64D-01
                    CP:  9.97D-01  1.16D+00
 E= -2847.19443551263     Delta-E=       -0.409627395085 Rises=F Damp=F
 DIIS: error= 6.74D-03 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2847.19443551263     IErMin= 8 ErrMin= 6.74D-03
 ErrMax= 6.74D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-01 BMatP= 2.29D+00
 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.74D-02
 Coeff-Com:  0.571D-01-0.551D-01 0.138D-01-0.200D+00-0.282D+00-0.295D-01
 Coeff-Com:  0.627D+00 0.869D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.533D-01-0.513D-01 0.129D-01-0.187D+00-0.263D+00-0.275D-01
 Coeff:      0.585D+00 0.877D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=4.35D-04 MaxDP=8.48D-02 DE=-4.10D-01 OVMax= 1.36D-01

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.75D-04    CP:  9.04D-01  8.50D-02  1.86D-01  8.76D-01  7.56D-01
                    CP:  8.69D-01  1.46D+00  1.04D+00
 E= -2847.26102575330     Delta-E=       -0.066590240662 Rises=F Damp=F
 DIIS: error= 2.43D-03 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2847.26102575330     IErMin= 9 ErrMin= 2.43D-03
 ErrMax= 2.43D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-02 BMatP= 3.05D-01
 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02
 Coeff-Com: -0.235D-02 0.921D-02-0.639D-03 0.390D-01 0.113D+00-0.109D+00
 Coeff-Com: -0.950D-01 0.313D+00 0.733D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.229D-02 0.898D-02-0.624D-03 0.381D-01 0.110D+00-0.106D+00
 Coeff:     -0.927D-01 0.305D+00 0.739D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=2.54D-04 MaxDP=4.20D-02 DE=-6.66D-02 OVMax= 7.38D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.07D-04    CP:  9.04D-01  8.44D-02  1.88D-01  8.74D-01  7.50D-01
                    CP:  7.86D-01  1.27D+00  1.13D+00  1.10D+00
 E= -2847.28333230237     Delta-E=       -0.022306549070 Rises=F Damp=F
 DIIS: error= 1.63D-03 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2847.28333230237     IErMin=10 ErrMin= 1.63D-03
 ErrMax= 1.63D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-03 BMatP= 6.28D-02
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.63D-02
 Coeff-Com: -0.733D-02 0.112D-01-0.592D-03 0.291D-01 0.745D-01-0.353D-01
 Coeff-Com: -0.752D-01 0.394D-01 0.257D+00 0.708D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.721D-02 0.110D-01-0.582D-03 0.286D-01 0.733D-01-0.348D-01
 Coeff:     -0.739D-01 0.387D-01 0.252D+00 0.712D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.267 Goal=   None    Shift=    0.000
 RMSDP=1.52D-04 MaxDP=3.67D-02 DE=-2.23D-02 OVMax= 6.44D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.03D-05    CP:  9.04D-01  8.35D-02  1.89D-01  8.72D-01  7.40D-01
                    CP:  7.51D-01  1.21D+00  1.14D+00  1.32D+00  1.35D+00
 E= -2847.29011812060     Delta-E=       -0.006785818236 Rises=F Damp=F
 DIIS: error= 1.41D-03 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2847.29011812060     IErMin=11 ErrMin= 1.41D-03
 ErrMax= 1.41D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-02 BMatP= 8.74D-03
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.63D-02
 Coeff-Com: -0.139D-01 0.194D-01-0.136D-03-0.464D-02 0.771D-02 0.315D-01
 Coeff-Com:  0.258D-01-0.607D-01-0.163D+00 0.277D+00 0.881D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.136D-01 0.191D-01-0.134D-03-0.456D-02 0.758D-02 0.309D-01
 Coeff:      0.254D-01-0.597D-01-0.160D+00 0.273D+00 0.882D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=1.55D-04 MaxDP=2.43D-02 DE=-6.79D-03 OVMax= 5.31D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.89D-05    CP:  9.04D-01  8.34D-02  1.91D-01  8.71D-01  7.34D-01
                    CP:  7.14D-01  1.11D+00  1.09D+00  1.45D+00  1.85D+00
                    CP:  1.57D+00
 E= -2847.29614747383     Delta-E=       -0.006029353226 Rises=F Damp=F
 DIIS: error= 7.19D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2847.29614747383     IErMin=12 ErrMin= 7.19D-04
 ErrMax= 7.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-03 BMatP= 8.74D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.19D-03
 Coeff-Com: -0.857D-02 0.118D-01 0.743D-03-0.585D-02-0.206D-01 0.182D-01
 Coeff-Com:  0.194D-01-0.432D-01-0.202D+00-0.277D+00 0.708D-01 0.144D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.851D-02 0.117D-01 0.738D-03-0.581D-02-0.205D-01 0.181D-01
 Coeff:      0.192D-01-0.429D-01-0.200D+00-0.275D+00 0.703D-01 0.143D+01
 Gap=     0.354 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.04D-04 MaxDP=3.21D-02 DE=-6.03D-03 OVMax= 6.41D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.68D-05    CP:  9.04D-01  8.38D-02  1.94D-01  8.69D-01  7.22D-01
                    CP:  6.72D-01  1.00D+00  1.03D+00  1.58D+00  2.48D+00
                    CP:  2.59D+00  2.17D+00
 E= -2847.29950396709     Delta-E=       -0.003356493260 Rises=F Damp=F
 DIIS: error= 7.99D-04 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2847.29950396709     IErMin=12 ErrMin= 7.19D-04
 ErrMax= 7.99D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 1.53D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.19D-03
 Coeff-Com: -0.496D-02 0.725D-02 0.218D-03 0.282D-02-0.328D-02-0.416D-03
 Coeff-Com: -0.140D-01-0.159D-01-0.404D-01-0.121D+00 0.601D-01 0.464D+00
 Coeff-Com:  0.666D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.492D-02 0.720D-02 0.217D-03 0.280D-02-0.326D-02-0.413D-03
 Coeff:     -0.139D-01-0.157D-01-0.401D-01-0.120D+00 0.597D-01 0.461D+00
 Coeff:      0.668D+00
 Gap=     0.351 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.47D-05 MaxDP=4.93D-03 DE=-3.36D-03 OVMax= 6.60D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.56D-05    CP:  9.04D-01  8.38D-02  1.93D-01  8.68D-01  7.21D-01
                    CP:  6.76D-01  1.01D+00  1.03D+00  1.59D+00  2.49D+00
                    CP:  2.72D+00  2.41D+00  1.13D+00
 E= -2847.29995185881     Delta-E=       -0.000447891724 Rises=F Damp=F
 DIIS: error= 5.78D-04 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2847.29995185881     IErMin=14 ErrMin= 5.78D-04
 ErrMax= 5.78D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-04 BMatP= 1.53D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.78D-03
 Coeff-Com: -0.953D-03 0.161D-02-0.109D-03 0.199D-02 0.198D-02-0.849D-03
 Coeff-Com: -0.102D-01-0.107D-01 0.666D-02 0.232D-01 0.253D+00-0.460D+00
 Coeff-Com: -0.202D+00 0.140D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.947D-03 0.160D-02-0.108D-03 0.198D-02 0.197D-02-0.844D-03
 Coeff:     -0.101D-01-0.106D-01 0.662D-02 0.231D-01 0.251D+00-0.457D+00
 Coeff:     -0.200D+00 0.139D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.91D-05 MaxDP=9.45D-03 DE=-4.48D-04 OVMax= 1.12D-02

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.35D-05    CP:  9.04D-01  8.37D-02  1.93D-01  8.67D-01  7.17D-01
                    CP:  6.78D-01  1.01D+00  1.03D+00  1.61D+00  2.53D+00
                    CP:  2.93D+00  2.68D+00  1.51D+00  2.11D+00
 E= -2847.30042579615     Delta-E=       -0.000473937336 Rises=F Damp=F
 DIIS: error= 2.26D-04 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2847.30042579615     IErMin=15 ErrMin= 2.26D-04
 ErrMax= 2.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 9.65D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03
 Coeff-Com:  0.834D-03-0.111D-02-0.148D-03-0.755D-03 0.152D-02 0.145D-02
 Coeff-Com:  0.282D-02-0.311D-02 0.620D-03 0.454D-01 0.128D+00-0.381D+00
 Coeff-Com: -0.394D+00 0.514D+00 0.109D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.832D-03-0.111D-02-0.148D-03-0.753D-03 0.152D-02 0.145D-02
 Coeff:      0.281D-02-0.311D-02 0.619D-03 0.453D-01 0.128D+00-0.381D+00
 Coeff:     -0.394D+00 0.513D+00 0.109D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.06D-05 MaxDP=1.08D-02 DE=-4.74D-04 OVMax= 1.11D-02

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.63D-05    CP:  9.04D-01  8.37D-02  1.93D-01  8.67D-01  7.15D-01
                    CP:  6.76D-01  1.00D+00  1.03D+00  1.63D+00  2.58D+00
                    CP:  3.00D+00  2.96D+00  1.86D+00  3.00D+00  1.82D+00
 E= -2847.30068245962     Delta-E=       -0.000256663468 Rises=F Damp=F
 DIIS: error= 2.09D-04 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2847.30068245962     IErMin=16 ErrMin= 2.09D-04
 ErrMax= 2.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-05 BMatP= 1.15D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03
 Coeff-Com:  0.848D-03-0.122D-02-0.170D-04-0.528D-03 0.675D-03-0.557D-04
 Coeff-Com:  0.261D-02 0.415D-02 0.236D-02 0.121D-02-0.737D-01 0.369D-01
 Coeff-Com:  0.455D-01-0.243D+00 0.225D+00 0.999D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.846D-03-0.122D-02-0.170D-04-0.526D-03 0.674D-03-0.556D-04
 Coeff:      0.260D-02 0.414D-02 0.236D-02 0.121D-02-0.735D-01 0.368D-01
 Coeff:      0.454D-01-0.243D+00 0.225D+00 0.999D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.53D-05 MaxDP=7.09D-03 DE=-2.57D-04 OVMax= 6.21D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.31D-06    CP:  9.04D-01  8.38D-02  1.93D-01  8.67D-01  7.13D-01
                    CP:  6.72D-01  9.90D-01  1.02D+00  1.63D+00  2.63D+00
                    CP:  3.00D+00  3.00D+00  2.05D+00  3.00D+00  2.56D+00
                    CP:  1.89D+00
 E= -2847.30079623937     Delta-E=       -0.000113779754 Rises=F Damp=F
 DIIS: error= 1.64D-04 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2847.30079623937     IErMin=17 ErrMin= 1.64D-04
 ErrMax= 1.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-05 BMatP= 9.36D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03
 Coeff-Com:  0.321D-04-0.961D-04 0.297D-04 0.797D-03 0.164D-02-0.200D-02
 Coeff-Com: -0.249D-02 0.825D-02 0.190D-01-0.374D-02-0.121D+00 0.210D+00
 Coeff-Com:  0.295D+00-0.330D+00-0.807D+00 0.587D-01 0.167D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.320D-04-0.959D-04 0.296D-04 0.796D-03 0.163D-02-0.200D-02
 Coeff:     -0.249D-02 0.824D-02 0.190D-01-0.373D-02-0.121D+00 0.209D+00
 Coeff:      0.294D+00-0.330D+00-0.805D+00 0.586D-01 0.167D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.27D-05 MaxDP=1.09D-02 DE=-1.14D-04 OVMax= 8.68D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.51D-05    CP:  9.04D-01  8.37D-02  1.93D-01  8.67D-01  7.12D-01
                    CP:  6.70D-01  9.85D-01  1.01D+00  1.63D+00  2.64D+00
                    CP:  3.00D+00  3.00D+00  2.24D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.52D+00
 E= -2847.30090100523     Delta-E=       -0.000104765859 Rises=F Damp=F
 DIIS: error= 8.91D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2847.30090100523     IErMin=18 ErrMin= 8.91D-05
 ErrMax= 8.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 3.86D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.377D-03 0.528D-03 0.302D-04 0.543D-03 0.593D-03-0.148D-02
 Coeff-Com: -0.226D-02 0.386D-02 0.130D-01 0.268D-02-0.306D-01 0.570D-01
 Coeff-Com:  0.130D+00 0.205D-01-0.501D+00-0.608D+00 0.842D+00 0.107D+01
 Coeff:     -0.377D-03 0.528D-03 0.302D-04 0.543D-03 0.593D-03-0.148D-02
 Coeff:     -0.226D-02 0.386D-02 0.130D-01 0.268D-02-0.306D-01 0.570D-01
 Coeff:      0.130D+00 0.205D-01-0.501D+00-0.608D+00 0.842D+00 0.107D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.31D-05 MaxDP=7.63D-03 DE=-1.05D-04 OVMax= 6.52D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.41D-05    CP:  9.04D-01  8.37D-02  1.93D-01  8.67D-01  7.12D-01
                    CP:  6.69D-01  9.81D-01  1.01D+00  1.63D+00  2.65D+00
                    CP:  3.00D+00  3.00D+00  2.37D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.91D+00
 E= -2847.30093388709     Delta-E=       -0.000032881861 Rises=F Damp=F
 DIIS: error= 2.22D-05 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2847.30093388709     IErMin=19 ErrMin= 2.22D-05
 ErrMax= 2.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 2.02D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-03 0.177D-03 0.166D-04-0.809D-04-0.786D-04-0.501D-03
 Coeff-Com:  0.898D-04 0.124D-03 0.229D-02 0.792D-02 0.141D-01-0.404D-01
 Coeff-Com: -0.129D-01 0.669D-01 0.157D-03-0.214D+00 0.150D-01 0.288D+00
 Coeff-Com:  0.872D+00
 Coeff:     -0.136D-03 0.177D-03 0.166D-04-0.809D-04-0.786D-04-0.501D-03
 Coeff:      0.898D-04 0.124D-03 0.229D-02 0.792D-02 0.141D-01-0.404D-01
 Coeff:     -0.129D-01 0.669D-01 0.157D-03-0.214D+00 0.150D-01 0.288D+00
 Coeff:      0.872D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.98D-06 MaxDP=1.51D-03 DE=-3.29D-05 OVMax= 1.28D-03

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.84D-06    CP:  9.04D-01  8.37D-02  1.93D-01  8.67D-01  7.11D-01
                    CP:  6.69D-01  9.81D-01  1.01D+00  1.62D+00  2.65D+00
                    CP:  3.00D+00  3.00D+00  2.41D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.11D+00  1.22D+00
 E= -2847.30093643071     Delta-E=       -0.000002543620 Rises=F Damp=F
 DIIS: error= 9.20D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30093643071     IErMin=20 ErrMin= 9.20D-06
 ErrMax= 9.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-07 BMatP= 2.10D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.586D-05-0.701D-05 0.316D-05-0.117D-03-0.858D-04-0.207D-03
 Coeff-Com:  0.441D-03-0.551D-03-0.475D-03 0.363D-02 0.123D-01-0.319D-01
 Coeff-Com: -0.258D-01 0.290D-01 0.774D-01 0.152D-01-0.123D+00-0.802D-01
 Coeff-Com:  0.296D+00 0.828D+00
 Coeff:     -0.586D-05-0.701D-05 0.316D-05-0.117D-03-0.858D-04-0.207D-03
 Coeff:      0.441D-03-0.551D-03-0.475D-03 0.363D-02 0.123D-01-0.319D-01
 Coeff:     -0.258D-01 0.290D-01 0.774D-01 0.152D-01-0.123D+00-0.802D-01
 Coeff:      0.296D+00 0.828D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.86D-06 MaxDP=4.22D-04 DE=-2.54D-06 OVMax= 5.14D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2847.30093703151     Delta-E=       -0.000000600796 Rises=F Damp=F
 DIIS: error= 6.81D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30093703151     IErMin=20 ErrMin= 6.81D-06
 ErrMax= 6.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 6.98D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.301D-05-0.683D-05 0.201D-04-0.249D-04-0.124D-04 0.212D-04
 Coeff-Com: -0.350D-03-0.557D-03-0.263D-02 0.274D-03 0.498D-02 0.480D-03
 Coeff-Com: -0.233D-02-0.163D-02 0.491D-01-0.267D-01-0.724D-01-0.231D+00
 Coeff-Com:  0.279D+00 0.100D+01
 Coeff:     -0.301D-05-0.683D-05 0.201D-04-0.249D-04-0.124D-04 0.212D-04
 Coeff:     -0.350D-03-0.557D-03-0.263D-02 0.274D-03 0.498D-02 0.480D-03
 Coeff:     -0.233D-02-0.163D-02 0.491D-01-0.267D-01-0.724D-01-0.231D+00
 Coeff:      0.279D+00 0.100D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.41D-06 MaxDP=3.16D-04 DE=-6.01D-07 OVMax= 4.88D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.41D-06    CP:  1.00D+00
 E= -2847.30093725809     Delta-E=       -0.000000226584 Rises=F Damp=F
 DIIS: error= 5.82D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30093725809     IErMin=20 ErrMin= 5.82D-06
 ErrMax= 5.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 1.98D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.530D-05 0.613D-04 0.286D-04 0.416D-06-0.153D-03-0.523D-05
 Coeff-Com:  0.261D-03-0.102D-02-0.124D-02 0.731D-02 0.337D-02-0.401D-02
 Coeff-Com: -0.263D-01-0.330D-03 0.276D-01 0.309D-01-0.117D+00-0.122D+00
 Coeff-Com:  0.278D+00 0.925D+00
 Coeff:     -0.530D-05 0.613D-04 0.286D-04 0.416D-06-0.153D-03-0.523D-05
 Coeff:      0.261D-03-0.102D-02-0.124D-02 0.731D-02 0.337D-02-0.401D-02
 Coeff:     -0.263D-01-0.330D-03 0.276D-01 0.309D-01-0.117D+00-0.122D+00
 Coeff:      0.278D+00 0.925D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.50D-07 MaxDP=9.92D-05 DE=-2.27D-07 OVMax= 2.18D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.27D-07    CP:  1.00D+00  1.35D+00
 E= -2847.30093734162     Delta-E=       -0.000000083526 Rises=F Damp=F
 DIIS: error= 3.16D-06 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30093734162     IErMin=20 ErrMin= 3.16D-06
 ErrMax= 3.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-08 BMatP= 1.93D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.218D-04 0.101D-04-0.670D-06-0.729D-04 0.744D-04 0.126D-03
 Coeff-Com:  0.261D-03-0.545D-03 0.602D-03-0.251D-05-0.544D-03-0.304D-02
 Coeff-Com: -0.114D-01 0.883D-02 0.262D-01 0.419D-01-0.118D+00-0.241D+00
 Coeff-Com:  0.279D+00 0.102D+01
 Coeff:      0.218D-04 0.101D-04-0.670D-06-0.729D-04 0.744D-04 0.126D-03
 Coeff:      0.261D-03-0.545D-03 0.602D-03-0.251D-05-0.544D-03-0.304D-02
 Coeff:     -0.114D-01 0.883D-02 0.262D-01 0.419D-01-0.118D+00-0.241D+00
 Coeff:      0.279D+00 0.102D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.56D-07 MaxDP=8.31D-05 DE=-8.35D-08 OVMax= 2.16D-04

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.44D-07    CP:  1.00D+00  1.61D+00  1.32D+00
 E= -2847.30093737218     Delta-E=       -0.000000030564 Rises=F Damp=F
 DIIS: error= 2.09D-06 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30093737218     IErMin=20 ErrMin= 2.09D-06
 ErrMax= 2.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-09 BMatP= 1.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-04-0.140D-04-0.106D-04 0.545D-04 0.111D-03 0.454D-03
 Coeff-Com:  0.203D-03-0.274D-02-0.123D-02 0.237D-02 0.714D-02-0.330D-02
 Coeff-Com: -0.521D-02-0.269D-02 0.386D-01-0.590D-02-0.139D+00-0.146D+00
 Coeff-Com:  0.232D+00 0.102D+01
 Coeff:      0.173D-04-0.140D-04-0.106D-04 0.545D-04 0.111D-03 0.454D-03
 Coeff:      0.203D-03-0.274D-02-0.123D-02 0.237D-02 0.714D-02-0.330D-02
 Coeff:     -0.521D-02-0.269D-02 0.386D-01-0.590D-02-0.139D+00-0.146D+00
 Coeff:      0.232D+00 0.102D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.72D-07 MaxDP=6.63D-05 DE=-3.06D-08 OVMax= 1.10D-04

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.09D-07    CP:  1.00D+00  1.72D+00  1.55D+00  1.65D+00
 E= -2847.30093738429     Delta-E=       -0.000000012107 Rises=F Damp=F
 DIIS: error= 1.49D-06 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30093738429     IErMin=20 ErrMin= 1.49D-06
 ErrMax= 1.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-09 BMatP= 6.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.801D-05 0.126D-04-0.104D-04 0.272D-05-0.103D-03-0.630D-04
 Coeff-Com:  0.141D-03 0.709D-03 0.241D-03-0.475D-03 0.177D-02-0.222D-04
 Coeff-Com: -0.728D-02-0.140D-01 0.323D-01 0.665D-01-0.913D-01-0.348D+00
 Coeff-Com:  0.114D+00 0.125D+01
 Coeff:     -0.801D-05 0.126D-04-0.104D-04 0.272D-05-0.103D-03-0.630D-04
 Coeff:      0.141D-03 0.709D-03 0.241D-03-0.475D-03 0.177D-02-0.222D-04
 Coeff:     -0.728D-02-0.140D-01 0.323D-01 0.665D-01-0.913D-01-0.348D+00
 Coeff:      0.114D+00 0.125D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.15D-07 MaxDP=6.17D-05 DE=-1.21D-08 OVMax= 6.96D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.64D-08    CP:  1.00D+00  1.79D+00  1.70D+00  2.21D+00  1.94D+00
 E= -2847.30093739074     Delta-E=       -0.000000006448 Rises=F Damp=F
 DIIS: error= 9.83D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30093739074     IErMin=20 ErrMin= 9.83D-07
 ErrMax= 9.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-10 BMatP= 2.52D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.491D-05-0.599D-05 0.114D-04-0.739D-04-0.844D-04 0.913D-03
 Coeff-Com:  0.718D-03-0.998D-03-0.323D-02 0.644D-03 0.325D-02 0.662D-03
 Coeff-Com: -0.138D-01 0.125D-01 0.606D-01 0.229D-01-0.184D+00-0.373D+00
 Coeff-Com:  0.293D+00 0.118D+01
 Coeff:      0.491D-05-0.599D-05 0.114D-04-0.739D-04-0.844D-04 0.913D-03
 Coeff:      0.718D-03-0.998D-03-0.323D-02 0.644D-03 0.325D-02 0.662D-03
 Coeff:     -0.138D-01 0.125D-01 0.606D-01 0.229D-01-0.184D+00-0.373D+00
 Coeff:      0.293D+00 0.118D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.66D-07 MaxDP=4.93D-05 DE=-6.45D-09 OVMax= 5.49D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.71D-08    CP:  1.00D+00  1.81D+00  1.87D+00  2.54D+00  2.80D+00
                    CP:  2.00D+00
 E= -2847.30093739360     Delta-E=       -0.000000002859 Rises=F Damp=F
 DIIS: error= 4.91D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30093739360     IErMin=20 ErrMin= 4.91D-07
 ErrMax= 4.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-10 BMatP= 9.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.627D-05-0.337D-04-0.779D-04-0.316D-04 0.707D-04-0.107D-03
 Coeff-Com: -0.406D-03 0.104D-02 0.165D-02-0.201D-02-0.193D-02-0.879D-03
 Coeff-Com:  0.202D-02 0.610D-02 0.292D-01 0.526D-01-0.785D-01-0.402D+00
 Coeff-Com:  0.124D+00 0.127D+01
 Coeff:      0.627D-05-0.337D-04-0.779D-04-0.316D-04 0.707D-04-0.107D-03
 Coeff:     -0.406D-03 0.104D-02 0.165D-02-0.201D-02-0.193D-02-0.879D-03
 Coeff:      0.202D-02 0.610D-02 0.292D-01 0.526D-01-0.785D-01-0.402D+00
 Coeff:      0.124D+00 0.127D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.08D-07 MaxDP=3.15D-05 DE=-2.86D-09 OVMax= 3.46D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.75D-08    CP:  1.00D+00  1.81D+00  1.88D+00  2.80D+00  3.00D+00
                    CP:  2.80D+00  1.46D+00
 E= -2847.30093739470     Delta-E=       -0.000000001104 Rises=F Damp=F
 DIIS: error= 2.14D-07 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30093739470     IErMin=20 ErrMin= 2.14D-07
 ErrMax= 2.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 7.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.196D-04 0.683D-05 0.709D-04-0.308D-03-0.355D-03 0.201D-03
 Coeff-Com:  0.149D-02 0.754D-03-0.212D-02-0.141D-02 0.317D-02-0.154D-03
 Coeff-Com: -0.110D-01-0.909D-02 0.574D-01 0.864D-01-0.156D+00-0.342D+00
 Coeff-Com:  0.324D+00 0.105D+01
 Coeff:     -0.196D-04 0.683D-05 0.709D-04-0.308D-03-0.355D-03 0.201D-03
 Coeff:      0.149D-02 0.754D-03-0.212D-02-0.141D-02 0.317D-02-0.154D-03
 Coeff:     -0.110D-01-0.909D-02 0.574D-01 0.864D-01-0.156D+00-0.342D+00
 Coeff:      0.324D+00 0.105D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.82D-08 MaxDP=1.38D-05 DE=-1.10D-09 OVMax= 1.63D-05

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.59D-08    CP:  1.00D+00  1.82D+00  1.91D+00  2.88D+00  3.00D+00
                    CP:  3.00D+00  1.88D+00  1.60D+00
 E= -2847.30093739474     Delta-E=       -0.000000000042 Rises=F Damp=F
 DIIS: error= 9.67D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30093739474     IErMin=20 ErrMin= 9.67D-08
 ErrMax= 9.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-11 BMatP= 1.38D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D-04 0.107D-04-0.697D-04-0.868D-04 0.335D-04 0.244D-03
 Coeff-Com: -0.272D-04-0.250D-03 0.805D-04 0.177D-02-0.992D-03-0.726D-02
 Coeff-Com: -0.123D-01 0.174D-01 0.523D-01 0.222D-01-0.168D+00-0.122D+00
 Coeff-Com:  0.369D+00 0.848D+00
 Coeff:      0.195D-04 0.107D-04-0.697D-04-0.868D-04 0.335D-04 0.244D-03
 Coeff:     -0.272D-04-0.250D-03 0.805D-04 0.177D-02-0.992D-03-0.726D-02
 Coeff:     -0.123D-01 0.174D-01 0.523D-01 0.222D-01-0.168D+00-0.122D+00
 Coeff:      0.369D+00 0.848D+00
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.50D-08 MaxDP=3.71D-06 DE=-4.18D-11 OVMax= 5.07D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  6.42D-09    CP:  1.00D+00  1.82D+00  1.93D+00  2.89D+00  3.00D+00
                    CP:  3.00D+00  2.04D+00  1.76D+00  1.41D+00
 E= -2847.30093739502     Delta-E=       -0.000000000278 Rises=F Damp=F
 DIIS: error= 4.24D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2847.30093739502     IErMin=20 ErrMin= 4.24D-08
 ErrMax= 4.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-12 BMatP= 5.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-04 0.361D-04 0.348D-04-0.488D-04-0.984D-04-0.230D-04
 Coeff-Com:  0.151D-03 0.696D-04-0.123D-03-0.586D-04 0.217D-03-0.150D-03
 Coeff-Com: -0.451D-02-0.428D-02 0.219D-01 0.250D-01-0.579D-01-0.115D+00
 Coeff-Com:  0.134D+00 0.100D+01
 Coeff:     -0.135D-04 0.361D-04 0.348D-04-0.488D-04-0.984D-04-0.230D-04
 Coeff:      0.151D-03 0.696D-04-0.123D-03-0.586D-04 0.217D-03-0.150D-03
 Coeff:     -0.451D-02-0.428D-02 0.219D-01 0.250D-01-0.579D-01-0.115D+00
 Coeff:      0.134D+00 0.100D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.06D-09 MaxDP=1.25D-06 DE=-2.78D-10 OVMax= 1.47D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  3.03D-09    CP:  1.00D+00  1.82D+00  1.93D+00  2.90D+00  3.00D+00
                    CP:  3.00D+00  2.07D+00  1.80D+00  1.53D+00  1.36D+00
 E= -2847.30093739482     Delta-E=        0.000000000198 Rises=F Damp=F
 DIIS: error= 2.91D-08 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2847.30093739502     IErMin=20 ErrMin= 2.91D-08
 ErrMax= 2.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 3.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.913D-05 0.179D-04 0.142D-05-0.723D-04-0.359D-04 0.108D-03
 Coeff-Com:  0.234D-04-0.396D-03 0.245D-03 0.177D-02 0.326D-02-0.623D-02
 Coeff-Com: -0.148D-01 0.166D-02 0.524D-01 0.982D-02-0.118D+00-0.195D+00
 Coeff-Com:  0.979D-01 0.117D+01
 Coeff:      0.913D-05 0.179D-04 0.142D-05-0.723D-04-0.359D-04 0.108D-03
 Coeff:      0.234D-04-0.396D-03 0.245D-03 0.177D-02 0.326D-02-0.623D-02
 Coeff:     -0.148D-01 0.166D-02 0.524D-01 0.982D-02-0.118D+00-0.195D+00
 Coeff:      0.979D-01 0.117D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.78D-09 MaxDP=1.38D-06 DE= 1.98D-10 OVMax= 1.04D-06

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  1.47D-09    CP:  1.00D+00  1.82D+00  1.93D+00  2.90D+00  3.00D+00
                    CP:  3.00D+00  2.09D+00  1.82D+00  1.59D+00  1.65D+00
                    CP:  1.82D+00
 E= -2847.30093739502     Delta-E=       -0.000000000196 Rises=F Damp=F
 DIIS: error= 1.88D-08 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2847.30093739502     IErMin=20 ErrMin= 1.88D-08
 ErrMax= 1.88D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-13 BMatP= 1.31D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-05 0.395D-05-0.751D-05 0.107D-04 0.413D-05-0.277D-04
 Coeff-Com: -0.153D-03 0.101D-03 0.706D-03 0.129D-02-0.109D-02-0.457D-02
 Coeff-Com: -0.587D-02 0.113D-01 0.210D-01 0.473D-05-0.105D+00-0.327D+00
 Coeff-Com:  0.346D+00 0.106D+01
 Coeff:      0.116D-05 0.395D-05-0.751D-05 0.107D-04 0.413D-05-0.277D-04
 Coeff:     -0.153D-03 0.101D-03 0.706D-03 0.129D-02-0.109D-02-0.457D-02
 Coeff:     -0.587D-02 0.113D-01 0.210D-01 0.473D-05-0.105D+00-0.327D+00
 Coeff:      0.346D+00 0.106D+01
 Gap=     0.349 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.73D-09 MaxDP=1.13D-06 DE=-1.96D-10 OVMax= 7.93D-07

 >>>>>>>>>> Convergence criterion not met.
 Error on total polarization charges =  0.00546
 SCF Done:  E(UwB97XD) =  -2847.30093740     A.U. after   33 cycles
            NFock= 32  Conv=0.27D-08     -V/T= 2.0303
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.763461050740D+03 PE=-2.195271255151D+04 EE= 8.728011936402D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Apr 23 15:34:24 2020, MaxMem= 16106127360 cpu:           27549.0 elap:            1190.4

