Transition Metals and Convergence Failure
I'm working with a Ni 2+ organo-metallic octahedral complex. To avoid
convergence problems I'm doing step-wise calculations (Guess=Read) with
increasing bases sets.
UB3LYP/6-31G(d) is fine.
UB3LYP/6-31G(d,p) is fine.
But as you can see from the output below UB3LYP/6-31+G(d,p) SCF=Tight does
not converge.
Any suggestions.
Thanks
*********************************************
Gaussian 98: x86-Win32-G98RevA.7 11-Apr-1999
21-Jul-1999
*********************************************
% Mem=450MB
% Chk=C:\WINNT\Profiles\lavelle\WernerClathrates\lavelle2c
----------------------------------------------------------------------
#P UB3LYP/6-31+G(d,p) SCF=(Tight,Save) MaxDisk= 2000MB Pop=(Regular,NO
AB) TrackIO Guess=Read Geom=Check
----------------------------------------------------------------------
1/1=2048,29=2,38=1/1;
2/1=2048/2;
3/1=2048,5=1,6=6,7=111,11=2,25=1,30=1/1,2,3;
4/1=2048,5=1,7=2/1;
5/1=2048,5=2,32=2,36=1,42=-5/2;
6/1=2048,28=1,31=2/1;
99/1=2048,5=1,9=1/99;
Leave Link 1 at Wed Jul 21 17:04:51 1999, MaxMem= 58982400 cpu: 2.0
(Enter C:\WINNT\Profiles\lavelle\G98W\l101.exe)
--------------------------
lavelle UB3LYP/6-31+G(d,p)
--------------------------
Z-Matrix taken from the checkpoint file:
C:\WINNT\Profiles\lavelle\HC51\WernerClathrates\lavelle2c.chk
Charge = 0 Multiplicity = 3
Ni,0,0.003754,-0.008575,-0.000259
N,0,0.782043,1.655502,1.152847
N,0,-0.77449,-1.672684,-1.153366
N,0,1.014847,0.644592,-1.665771
N,0,1.644165,-1.295746,0.551895
C,0,1.431839,-2.45517,1.187134
C,0,2.918365,-0.995773,0.27507
C,0,2.462402,-3.319885,1.516373
C,0,3.747147,-2.9823,1.224686
C,0,3.988312,-1.794876,0.571838
C,0,1.181,0.840225,-2.788803
S,0,1.414566,1.144379,-4.367905
N,0,-1.007324,-0.661774,1.665253
C,0,-1.173492,-0.857391,2.7883
S,0,-1.407028,-1.16156,4.367386
C,0,-1.935669,-2.257889,-0.846664
C,0,-0.108032,-2.145828,-2.212631
C,0,-0.608673,-3.181213,-2.964462
C,0,1.943207,2.240707,0.846161
C,0,-2.472946,-3.297577,-1.57608
C,0,-1.800873,-3.784683,-2.648895
N,0,-1.647659,1.271744,-0.535172
C,0,0.1046,2.143219,2.198502
C,0,2.469772,3.294769,1.562622
C,0,1.790482,3.800415,2.621704
C,0,0.598679,3.193451,2.933868
C,0,-1.446365,2.434586,-1.167831
C,0,-2.919815,0.953323,-0.269897
C,0,-2.486298,3.284607,-1.505737
C,0,-3.770554,2.933533,-1.228256
C,0,-3.994797,1.741074,-0.578583
H,0,0.515976,-2.759567,1.448837
H,0,2.99559,-0.190857,-0.313232
H,0,2.226166,-4.185074,1.958633
H,0,4.64537,-3.400757,1.359039
H,0,4.962357,-1.568878,0.560669
H,0,-2.383453,-1.865906,-0.04303
H,0,0.770081,-1.715088,-2.420807
H,0,-0.029343,-3.426575,-3.74173
H,0,2.391357,1.848206,0.043015
H,0,-3.356918,-3.69989,-1.338028
H,0,-2.238739,-4.449539,-3.254074
H,0,-0.76532,1.700989,2.416824
H,0,3.346069,3.708054,1.315048
H,0,2.223145,4.471268,3.223953
H,0,0.003326,3.459518,3.691971
H,0,-0.534225,2.744461,-1.436081
H,0,-2.990677,0.147156,0.31752
H,0,-2.260666,4.145996,-1.960831
H,0,-4.675247,3.329742,-1.384827
H,0,-4.966095,1.503494,-0.568024
Recover connectivity data from disk.
Leave Link 101 at Wed Jul 21 17:04:52 1999, MaxMem= 58982400 cpu: 1.0
(Enter C:\WINNT\Profiles\lavelle\G98W\l202.exe)
Stoichiometry C22H20N6NiS2(3)
Framework group C1[X(C22H20N6NiS2)]
Deg. of freedom 147
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 28 0 0.002474 0.002601 0.003765
2 7 0 2.002107 -0.362093 0.760735
3 7 0 -1.997170 0.367344 -0.753181
4 7 0 -0.805224 -0.543171 1.812804
5 7 0 0.043916 2.077430 0.591982
6 6 0 -0.118340 3.056087 -0.307339
7 6 0 0.219330 2.461651 1.861551
8 6 0 -0.137593 4.394443 0.048500
9 6 0 0.048432 4.751114 1.347652
10 6 0 0.217136 3.761189 2.288892
11 6 0 -1.580026 -1.017398 2.521232
12 16 0 -2.653448 -1.705769 3.528474
13 7 0 0.810156 0.548405 -1.805275
14 6 0 1.584976 1.022618 -2.513716
15 16 0 2.658383 1.711011 -3.520932
16 6 0 -2.284821 0.268508 -2.054087
17 6 0 -2.996839 0.691064 0.075034
18 6 0 -4.271985 0.895922 -0.393953
19 6 0 2.289768 -0.263259 2.061622
20 6 0 -3.550869 0.464552 -2.564338
21 6 0 -4.568227 0.796646 -1.730922
22 7 0 -0.030757 -2.066809 -0.603648
23 6 0 2.996721 -0.707840 -0.064730
24 6 0 3.551234 -0.480784 2.574476
25 6 0 4.566322 -0.835787 1.748439
26 6 0 4.265458 -0.933534 0.411961
27 6 0 0.133449 -3.053177 0.286911
28 6 0 -0.225366 -2.440575 -1.873518
29 6 0 0.135816 -4.389136 -0.078308
30 6 0 -0.069115 -4.740887 -1.375935
31 6 0 -0.240059 -3.738994 -2.304001
32 1 0 -0.242394 2.869216 -1.281835
33 1 0 0.199229 1.687756 2.494508
34 1 0 -0.298862 5.069434 -0.671453
35 1 0 0.092498 5.612103 1.854326
36 1 0 0.512430 4.132680 3.169096
37 1 0 -1.497510 0.030708 -2.622930
38 1 0 -2.766500 0.783476 1.043724
39 1 0 -4.932683 1.108421 0.325973
40 1 0 1.502636 -0.024688 2.630345
41 1 0 -3.742304 0.359057 -3.540122
42 1 0 -5.508065 0.817313 -2.071919
43 1 0 2.769806 -0.783366 -1.035708
44 1 0 3.739563 -0.391268 3.552491
45 1 0 5.506126 -0.864895 2.088829
46 1 0 4.919037 -1.177495 -0.304471
47 1 0 0.254514 -2.874897 1.263404
48 1 0 -0.205502 -1.662539 -2.501412
49 1 0 0.282594 -5.072048 0.637303
50 1 0 -0.144722 -5.597362 -1.886523
51 1 0 -0.541733 -4.100609 -3.186159
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1255334 0.1219786 0.1080436
Isotopes:
Ni-58,N-14,N-14,N-14,N-14,C-12,C-12,C-12,C-12,C-12,C-12,S-32,N-14,C-12
,S-32,C-12,C-12,C-12,C-12,C-12,C-12,N-14,C-12,C-12,C-12,C-12,C-12,C-12,C-12,
C-12
,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-
1,H-
1,H-1
Leave Link 202 at Wed Jul 21 17:04:54 1999, MaxMem= 58982400 cpu: 2.0
(Enter C:\WINNT\Profiles\lavelle\G98W\l301.exe)
Standard basis: 6-31+G(d,p) (6D, 7F)
There are 727 symmetry adapted basis functions of A symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
727 basis functions 1265 primitive gaussians
128 alpha electrons 126 beta electrons
nuclear repulsion energy 4060.0939157732 Hartrees.
Leave Link 301 at Wed Jul 21 17:04:55 1999, MaxMem= 58982400 cpu: 1.0
(Enter C:\WINNT\Profiles\lavelle\G98W\l302.exe)
One-electron integrals computed using PRISM.
NBasis= 727 RedAO= T NBF= 727
NBsUse= 721 1.00D-04 NBFU= 721
Leave Link 302 at Wed Jul 21 17:05:50 1999, MaxMem= 58982400 cpu: 55.0
(Enter C:\WINNT\Profiles\lavelle\G98W\l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jul 21 17:05:58 1999, MaxMem= 58982400 cpu: 7.0
(Enter C:\WINNT\Profiles\lavelle\G98W\l401.exe)
Initial guess read from the checkpoint file:
C:\WINNT\Profiles\lavelle\HC51\WernerClathrates\lavelle2c.chk
Guess basis functions will be translated to current atomic coordinates.
<S**2> of initial guess= 2.0046
Leave Link 401 at Wed Jul 21 17:12:34 1999, MaxMem= 58982400 cpu: 395.0
(Enter C:\WINNT\Profiles\lavelle\G98W\l502.exe)
IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000
ScaDFX= 0.8000 0.7200 1.0000 0.8100
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
Using DIIS extrapolation.
UHF open shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Virtual orbitals will be shifted by 0.200 hartree.
Integral symmetry usage will be decided dynamically.
IEnd= 1742727 IEndB= 1742727 NGot= 58982400 MDV= 57777528
LenX= 57777528
Fock matrices will be formed incrementally for 20 cycles.
Cycle 1 Pass 1 IDiag 1:
Petite list used in FoFDir.
MinBra= 0 MaxBra= 3 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
E=-0.754346206845191D+04
DIIS: error= 1.91D-01 at cycle 1.
T= 2608. Gap= 0.136 NK=0 IS= 1 IE= 721
NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF
Err=8.5D-11
T= 2608. Gap= 0.104 NK=0 IS= 1 IE= 721
NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF
Err=5.9D-11
RMSDP=7.97D-02 MaxDP=1.45D+01
Cycle 2 Pass 1 IDiag 1:
RMSU= 7.90D-02 CP: 9.91D-01
E=-0.754352574350443D+04 Delta-E= -0.063675052518
DIIS: error= 2.03D-02 at cycle 2.
Coeff:-0.153D-01-0.985D+00
T= 2395. Gap= 0.340 NK=0 IS= 1 IE= 721
NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF
Err=8.9D-12
T= 2395. Gap= 0.284 NK=0 IS= 1 IE= 721
NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF
Err=5.7D-11
RMSDP=6.79D-03 MaxDP=1.19D+00
Cycle 3 Pass 1 IDiag 1:
RMSU= 3.44D-03 CP: 9.91D-01 1.07D+00
E=-0.754352732291917D+04 Delta-E= -0.001579414741
DIIS: error= 3.45D-02 at cycle 3.
Coeff: 0.103D-02-0.619D+00-0.382D+00
T= 2100. Gap= 0.339 NK=0 IS= 1 IE= 721
NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF
Err=3.7D-11
T= 2100. Gap= 0.302 NK=0 IS= 1 IE= 721
NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF
Err=2.0D-11
RMSDP=1.90D-03 MaxDP=3.77D-01
Cycle 4 Pass 1 IDiag 1:
RMSU= 9.80D-04 CP: 9.91D-01 1.06D+00 6.74D-01
E=-0.754353272725149D+04 Delta-E= -0.005404332323
DIIS: error= 1.45D-02 at cycle 4.
Coeff: 0.812D-03-0.341D+00-0.119D+00-0.541D+00
T= 1340. Gap= 0.338 NK=0 IS= 1 IE= 721
NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF
Err=0.0D+00
T= 1340. Gap= 0.303 NK=0 IS= 1 IE= 721
NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF
Err=7.3D-12
RMSDP=5.04D-04 MaxDP=9.79D-02
Cycle 5 Pass 1 IDiag 1:
RMSU= 2.64D-04 CP: 9.90D-01 1.05D+00 5.93D-01 1.09D+00
E=-0.754353524894567D+04 Delta-E= -0.002521694183
DIIS: error= 1.53D-02 at cycle 5.
Coeff: 0.697D-03-0.298D+00-0.108D+00-0.412D+00-0.183D+00
T= 1294. Gap= 0.338 NK=0 IS= 1 IE= 721
NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF
Err=0.0D+00
T= 1294. Gap= 0.305 NK=0 IS= 1 IE= 721
NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF
Err=2.7D-12
RMSDP=1.40D-04 MaxDP=1.42D-02
Cycle 6 Pass 1 IDiag 1:
RMSU= 7.44D-05 CP: 9.90D-01 1.05D+00 5.84D-01 1.12D+00 1.40D+00
E=-0.754353692825624D+04 Delta-E= -0.001679310569
DIIS: error= 1.60D-02 at cycle 6.
Coeff: 0.136D-02-0.352D+00-0.711D-01 0.188D+00-0.633D+01 0.556D+01
T= 1091. Gap= 0.340 NK=0 IS= 1 IE= 721
NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF
Err=5.8D-12
T= 1091. Gap= 0.306 NK=0 IS= 1 IE= 721
NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF
Err=0.0D+00
RMSDP=5.45D-04 MaxDP=7.65D-02
Cycle 7 Pass 1 IDiag 1:
RMSU= 3.35D-04 CP: 9.90D-01 1.05D+00 5.06D-01 1.05D+00 9.97D-01
CP: -7.68D-01
E=-0.754353369643371D+04 Delta-E= 0.003231822534
DIIS: error= 1.65D-02 at cycle 7.
Coeff: 0.167D-02-0.247D+00-0.584D-01 0.118D+01-0.121D+02 0.113D+02
Coeff:-0.108D+01
T= 1091. Gap= 0.340 NK=0 IS= 1 IE= 721
NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF
Err=5.7D-12
T= 1091. Gap= 0.313 NK=0 IS= 1 IE= 721
NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF
Err=0.0D+00
RMSDP=6.05D-04 MaxDP=6.15D-02
Cycle 8 Pass 1 IDiag 1:
RMSU= 1.62D-04 CP: 9.91D-01 1.05D+00 4.40D-01 9.27D-01 3.87D-02
CP: -3.00D+00 1.98D+00
E=-0.754352858268139D+04 Delta-E= 0.005113752313
DIIS: error= 1.54D-02 at cycle 8.
Coeff: 0.159D-02-0.204D+00-0.651D-01 0.128D+01-0.123D+02 0.113D+02
Coeff:-0.239D+00-0.797D+00
T= 900. Gap= 0.340 NK=0 IS= 1 IE= 721
NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF
Err=0.0D+00
T= 900. Gap= 0.319 NK=0 IS= 1 IE= 721
NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF
Err=0.0D+00
RMSDP=4.04D-04 MaxDP=4.75D-02
Cycle 9 Pass 1 IDiag 1:
RMSU= 1.62D-04 CP: 9.91D-01 1.05D+00 4.30D-01 7.85D-01 -8.56D-01
CP: -3.00D+00 2.43D+00 2.12D+00
E=-0.754352492411649D+04 Delta-E= 0.003658564904
DIIS: error= 1.31D-02 at cycle 9.
Coeff: 0.778D-03-0.212D+00-0.278D-01 0.604D-01-0.402D+01 0.280D+01
Coeff: 0.101D+01 0.183D+01-0.244D+01
T= 600. Gap= 0.340 NK=0 IS= 1 IE= 721
NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF
Err=0.0D+00
T= 600. Gap= 0.305 NK=0 IS= 1 IE= 721
NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF
Err=0.0D+00
RMSDP=7.66D-04 MaxDP=1.54D-01
Cycle 10 Pass 1 IDiag 1:
RMSU= 2.50D-04 CP: 9.91D-01 1.06D+00 5.34D-01 6.52D-01 -1.45D+00
CP: -3.00D+00 1.87D+00 1.98D+00 1.76D+00
E=-0.754352411422791D+04 Delta-E= 0.000809888577
DIIS: error= 1.11D-02 at cycle 10.
Coeff:-0.137D-03 0.417D-02 0.836D-01-0.316D+00 0.129D+01-0.226D+01
Coeff: 0.114D+01 0.244D+01-0.189D+01-0.150D+01
T= 300. Gap= 0.339 NK=0 IS= 1 IE= 721
NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF
Err=0.0D+00
T= 300. Gap= 0.296 NK=0 IS= 1 IE= 721
NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF
Err=0.0D+00
RMSDP=5.58D-04 MaxDP=1.01D-01
Cycle 11 Pass 1 IDiag 1:
RMSU= 1.29D-04 CP: 9.91D-01 1.06D+00 6.14D-01 6.30D-01 -1.84D+00
CP: -3.00D+00 1.41D+00 2.17D+00 2.39D+00 1.53D+00
E=-0.754352377524318D+04 Delta-E= 0.000338984734
DIIS: error= 9.71D-03 at cycle 11.
Coeff:-0.292D-03 0.204D-01 0.899D-01-0.344D+00 0.205D+01-0.279D+01
Coeff: 0.110D+01 0.215D+01-0.175D+01-0.853D+00-0.667D+00
RMSDP=1.85D-04 MaxDP=1.70D-02
Cycle 12 Pass 1 IDiag 1:
RMSU= 8.65D-05 CP: 9.91D-01 1.06D+00 6.27D-01 6.19D-01 -2.04D+00
CP: -3.00D+00 1.37D+00 2.58D+00 2.90D+00 1.81D+00
CP: 1.33D+00
E=-0.754352354036373D+04 Delta-E= 0.000234879451
DIIS: error= 8.48D-03 at cycle 12.
Coeff:-0.411D-03-0.665D-01 0.655D-01-0.541D+00 0.333D+01-0.393D+01
Coeff: 0.868D+00 0.203D+01-0.220D+01 0.915D+00 0.148D+01-0.295D+01
RMSDP=2.82D-04 MaxDP=2.54D-02
Cycle 13 Pass 1 IDiag 1:
RMSU= 1.34D-04 CP: 9.91D-01 1.06D+00 6.29D-01 6.44D-01 -1.86D+00
CP: -3.00D+00 1.08D+00 2.64D+00 3.00D+00 2.29D+00
CP: 2.16D+00 2.59D+00
E=-0.754352447511133D+04 Delta-E= -0.000934747601
DIIS: error= 7.09D-03 at cycle 13.
Coeff:-0.465D-03-0.667D-01-0.165D-01-0.399D+00 0.359D+01-0.447D+01
Coeff: 0.103D+01 0.169D+01-0.258D+01 0.152D+01 0.295D+01-0.296D+01
Coeff:-0.129D+01
RMSDP=3.63D-04 MaxDP=3.46D-02
Cycle 14 Pass 1 IDiag 1:
RMSU= 1.53D-04 CP: 9.91D-01 1.06D+00 6.57D-01 6.72D-01 -1.63D+00
CP: -3.00D+00 6.69D-01 2.63D+00 3.00D+00 2.81D+00
CP: 3.00D+00 3.00D+00 1.84D+00
E=-0.754352616527022D+04 Delta-E= -0.001690158892
DIIS: error= 5.68D-03 at cycle 14.
Coeff:-0.406D-03-0.549D-01-0.242D-01-0.507D+00 0.375D+01-0.439D+01
Coeff: 0.116D+01 0.137D+01-0.237D+01 0.977D+00 0.243D+01-0.189D+01
Coeff:-0.656D+00-0.789D+00
RMSDP=2.27D-04 MaxDP=1.87D-02
Cycle 15 Pass 1 IDiag 1:
RMSU= 1.09D-04 CP: 9.91D-01 1.06D+00 6.71D-01 6.79D-01 -1.60D+00
CP: -3.00D+00 5.56D-01 2.84D+00 3.00D+00 3.00D+00
CP: 3.00D+00 3.00D+00 2.10D+00 1.94D+00
E=-0.754352730380947D+04 Delta-E= -0.001138539251
DIIS: error= 4.71D-03 at cycle 15.
Coeff:-0.358D-03 0.207D-01 0.635D-01-0.678D+00 0.353D+01-0.360D+01
Coeff: 0.862D+00 0.897D+00-0.125D+01-0.454D+00 0.661D+00 0.263D+00
Coeff: 0.386D+00 0.468D+00-0.217D+01
RMSDP=3.65D-04 MaxDP=2.97D-02
Cycle 16 Pass 1 IDiag 1:
RMSU= 1.70D-04 CP: 9.90D-01 1.06D+00 7.00D-01 7.64D-01 -1.35D+00
CP: -3.00D+00 2.19D-01 2.81D+00 3.00D+00 3.00D+00
CP: 3.00D+00 3.00D+00 2.83D+00 3.00D+00 2.56D+00
E=-0.754352895978320D+04 Delta-E= -0.001655973729
DIIS: error= 3.57D-03 at cycle 16.
Coeff:-0.205D-03 0.384D-01 0.727D-01-0.123D+00 0.111D+01-0.847D+00
Coeff:-0.260D+00 0.378D+00 0.510D+00-0.893D+00-0.103D+01 0.189D+00
Coeff: 0.919D+00 0.265D+01-0.186D+01-0.186D+01
RMSDP=5.30D-04 MaxDP=6.58D-02
Cycle 17 Pass 1 IDiag 1:
RMSU= 2.86D-04 CP: 9.90D-01 1.07D+00 7.54D-01 7.61D-01 -1.21D+00
CP: -3.00D+00 -3.50D-01 2.48D+00 3.00D+00 3.00D+00
CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00
CP: 2.15D+00
E=-0.754353056377901D+04 Delta-E= -0.001603995806
DIIS: error= 2.61D-03 at cycle 17.
Coeff:-0.110D-03 0.802D-02 0.500D-01-0.338D-01 0.530D+00-0.168D+00
Coeff:-0.464D+00 0.166D+00 0.716D+00-0.605D+00-0.834D+00-0.360D+00
Coeff: 0.855D+00 0.248D+01-0.152D+01-0.119D+01-0.634D+00
RMSDP=2.65D-04 MaxDP=3.33D-02
Cycle 18 Pass 1 IDiag 1:
RMSU= 7.40D-05 CP: 9.89D-01 1.07D+00 7.78D-01 7.53D-01 -1.13D+00
CP: -2.53D+00 -5.49D-01 2.48D+00 3.00D+00 3.00D+00
CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00
CP: 2.57D+00 1.61D+00
E=-0.754353134356691D+04 Delta-E= -0.000779787899
DIIS: error= 2.09D-03 at cycle 18.
Coeff: 0.288D-04-0.463D-01-0.249D-02-0.708D-01 0.297D+00-0.178D+00
Coeff:-0.245D+00 0.172D+00 0.204D+00 0.168D+00 0.541D+00-0.113D+01
Coeff: 0.597D-01 0.229D+00-0.509D+00 0.129D+01 0.871D+00-0.265D+01
RMSDP=5.66D-04 MaxDP=9.80D-02
Cycle 19 Pass 1 IDiag 1:
RMSU= 1.23D-04 CP: 9.89D-01 1.07D+00 8.51D-01 7.31D-01 -1.14D+00
CP: -2.84D-01 -1.17D+00 2.55D+00 3.00D+00 3.00D+00
CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00
CP: 3.00D+00 2.24D+00 1.78D+00
E=-0.754353204220702D+04 Delta-E= -0.000698640119
DIIS: error= 1.64D-03 at cycle 19.
Coeff: 0.235D-04 0.319D-02 0.654D-02-0.747D-01 0.436D-01-0.306D+00
Coeff: 0.377D+00 0.560D-01-0.620D+00 0.348D+00 0.968D+00-0.337D+00
Coeff:-0.342D+00-0.111D+01-0.604D-01 0.153D+01 0.167D+01-0.189D+01
Coeff:-0.126D+01
RMSDP=2.66D-04 MaxDP=3.68D-02
Cycle 20 Pass 1 IDiag 1:
Restarting incremental Fock formation.
E=-0.754353242151455D+04 Delta-E= -0.000379307526
DIIS: error= 1.13D-03 at cycle 1.
RMSDP=3.56D-04 MaxDP=7.02D-02
Cycle 21 Pass 1 IDiag 1:
RMSU= 2.52D-04 CP: 9.97D-01
E=-0.754353250619872D+04 Delta-E= -0.000084684170
DIIS: error= 1.21D-03 at cycle 2.
Coeff:-0.442D+00-0.558D+00
RMSDP=9.86D-05 MaxDP=1.76D-02
Cycle 22 Pass 1 IDiag 1:
RMSU= 6.95D-05 CP: 9.98D-01 8.78D-01
E=-0.754353256049491D+04 Delta-E= -0.000054296191
DIIS: error= 1.27D-03 at cycle 3.
Coeff:-0.169D-01-0.273D+00-0.710D+00
RMSDP=4.39D-05 MaxDP=5.60D-03
Cycle 23 Pass 1 IDiag 1:
RMSU= 3.99D-05 CP: 9.98D-01 9.20D-01 1.08D+00
E=-0.754353260749622D+04 Delta-E= -0.000047001310
DIIS: error= 1.27D-03 at cycle 4.
Coeff:-0.107D-01-0.334D-01-0.680D-02-0.949D+00
RMSDP=3.42D-05 MaxDP=2.93D-03
Cycle 24 Pass 1 IDiag 1:
RMSU= 1.91D-05 CP: 9.98D-01 9.20D-01 1.26D+00 1.63D+00
E=-0.754353265330560D+04 Delta-E= -0.000045809379
DIIS: error= 1.24D-03 at cycle 5.
Coeff:-0.844D-01 0.212D+00 0.556D+00-0.395D+00-0.129D+01
RMSDP=4.83D-05 MaxDP=4.56D-03
Cycle 25 Pass 1 IDiag 1:
RMSU= 1.48D-05 CP: 9.98D-01 8.90D-01 1.44D+00 2.60D+00 1.93D+00
E=-0.754353271867166D+04 Delta-E= -0.000065366063
DIIS: error= 1.31D-03 at cycle 6.
Coeff:-0.679D-01 0.187D+00 0.394D+00-0.176D+00-0.842D+00-0.494D+00
RMSDP=3.49D-05 MaxDP=3.55D-03
Cycle 26 Pass 1 IDiag 1:
RMSU= 1.33D-05 CP: 9.98D-01 8.58D-01 1.65D+00 3.00D+00 2.56D+00
CP: 1.40D+00
E=-0.754353276775248D+04 Delta-E= -0.000049080819
DIIS: error= 1.52D-03 at cycle 7.
Coeff:-0.634D-01 0.376D+00 0.859D+00-0.328D+00-0.168D+01-0.213D+01
Coeff: 0.197D+01
RMSDP=2.82D-05 MaxDP=6.39D-03
Cycle 27 Pass 1 IDiag 1:
RMSU= 1.22D-05 CP: 9.98D-01 9.23D-01 1.70D+00 3.00D+00 2.44D+00
CP: 1.09D+00 1.29D+00
E=-0.754353276221190D+04 Delta-E= 0.000005540586
DIIS: error= 1.63D-03 at cycle 8.
Coeff:-0.104D+00 0.471D+00 0.904D+00-0.104D+00-0.183D+01-0.310D+01
Coeff: 0.338D+01-0.619D+00
RMSDP=9.49D-06 MaxDP=9.77D-04
Cycle 28 Pass 1 IDiag 1:
RMSU= 5.43D-06 CP: 9.98D-01 9.33D-01 1.73D+00 3.00D+00 2.34D+00
CP: 7.20D-01 1.10D+00 1.22D+00
E=-0.754353275282178D+04 Delta-E= 0.000009390115
DIIS: error= 1.62D-03 at cycle 9.
Coeff:-0.103D+00 0.416D+00 0.727D+00 0.284D-01-0.143D+01-0.315D+01
Coeff: 0.302D+01 0.125D+01-0.176D+01
RMSDP=1.52D-05 MaxDP=2.81D-03
Cycle 29 Pass 1 IDiag 1:
RMSU= 7.64D-06 CP: 9.98D-01 9.06D-01 1.77D+00 3.00D+00 2.23D+00
CP: 5.03D-01 9.09D-01 1.20D+00 1.31D+00
E=-0.754353274685709D+04 Delta-E= 0.000005964686
DIIS: error= 1.57D-03 at cycle 10.
Coeff: 0.236D-01 0.420D-01 0.150D+00-0.327D-01 0.890D-01-0.178D+01
Coeff:-0.355D+00 0.679D+01-0.312D+01-0.280D+01
RMSDP=3.55D-05 MaxDP=7.76D-03
Cycle 30 Pass 1 IDiag 1:
RMSU= 9.90D-06 CP: 9.98D-01 8.32D-01 1.83D+00 3.00D+00 2.39D+00
CP: 3.74D-01 5.86D-01 7.05D-01 3.00D+00 2.95D+00
E=-0.754353274818565D+04 Delta-E= -0.000001328555
DIIS: error= 1.51D-03 at cycle 11.
Coeff: 0.247D+00-0.203D+00 0.237D+00-0.721D+00 0.192D+00-0.121D+00
Coeff:-0.149D+01 0.332D+01 0.267D+01-0.245D+01-0.268D+01
RMSDP=4.31D-05 MaxDP=7.97D-03
Cycle 31 Pass 1 IDiag 1:
RMSU= 2.91D-05 CP: 9.98D-01 7.84D-01 1.84D+00 3.00D+00 2.72D+00
CP: 2.13D-01 -1.75D-01 -3.10D-01 3.00D+00 3.00D+00
CP: 2.42D+00
E=-0.754353275692250D+04 Delta-E= -0.000008736848
DIIS: error= 1.39D-03 at cycle 12.
Coeff: 0.360D+00-0.128D+00 0.435D+00-0.119D+01-0.633D+00 0.102D+01
Coeff:-0.592D+00-0.302D+01 0.766D+01-0.660D+00-0.302D+01-0.125D+01
RMSDP=4.21D-05 MaxDP=5.16D-03
Cycle 32 Pass 1 IDiag 1:
RMSU= 2.08D-05 CP: 9.98D-01 7.47D-01 1.86D+00 3.00D+00 3.00D+00
CP: 1.99D-01 -7.98D-01 -9.04D-01 3.00D+00 3.00D+00
CP: 3.00D+00 1.96D+00
E=-0.754353277074291D+04 Delta-E= -0.000013820411
DIIS: error= 1.23D-03 at cycle 13.
Coeff: 0.263D+00 0.337D+00 0.364D+00-0.103D+01-0.149D+01 0.988D+00
Coeff: 0.676D+00-0.424D+01 0.439D+01 0.752D+00 0.449D+00 0.210D-01
Coeff:-0.248D+01
RMSDP=6.14D-05 MaxDP=8.85D-03
Cycle 33 Pass 1 IDiag 1:
RMSU= 2.08D-05 CP: 9.99D-01 6.78D-01 1.98D+00 3.00D+00 3.00D+00
CP: 4.53D-01 -1.56D+00 -1.87D+00 3.00D+00 3.00D+00
CP: 3.00D+00 3.00D+00 2.46D+00
E=-0.754353279270555D+04 Delta-E= -0.000021962639
DIIS: error= 1.03D-03 at cycle 14.
Coeff: 0.196D+00 0.519D+00-0.402D-01-0.565D+00-0.105D+01-0.758D-01
Coeff: 0.452D+00 0.135D+01-0.334D+01 0.429D+00 0.315D+01 0.148D+01
Coeff:-0.206D+01-0.145D+01
RMSDP=6.22D-05 MaxDP=8.59D-03
Cycle 34 Pass 1 IDiag 1:
RMSU= 3.96D-05 CP: 9.99D-01 6.03D-01 2.15D+00 3.00D+00 3.00D+00
CP: 2.23D-01 -2.10D+00 -2.99D+00 3.00D+00 3.00D+00
CP: 3.00D+00 3.00D+00 3.00D+00 1.64D+00
E=-0.754353281082139D+04 Delta-E= -0.000018115839
DIIS: error= 8.14D-04 at cycle 15.
Coeff: 0.174D+00 0.279D+00 0.680D-01-0.408D+00-0.685D+00-0.187D+00
Coeff:-0.217D-01 0.315D+01-0.433D+01 0.113D+00 0.188D+01 0.111D+01
Coeff:-0.231D+00-0.471D+00-0.144D+01
RMSDP=3.67D-05 MaxDP=3.91D-03
Cycle 35 Pass 1 IDiag 1:
RMSU= 1.85D-05 CP: 9.99D-01 6.32D-01 2.24D+00 3.00D+00 3.00D+00
CP: 6.06D-02 -2.80D+00 -3.00D+00 3.00D+00 3.00D+00
CP: 3.00D+00 3.00D+00 3.00D+00 2.28D+00 1.63D+00
E=-0.754353282247982D+04 Delta-E= -0.000011658428
DIIS: error= 6.19D-04 at cycle 16.
Coeff: 0.106D+00 0.402D-01 0.365D+00-0.341D+00-0.652D+00 0.179D+00
Coeff: 0.281D+00 0.287D+00-0.211D+00 0.387D-01-0.543D+00 0.153D-01
Coeff: 0.851D+00 0.671D+00-0.545D+00-0.154D+01
RMSDP=3.55D-05 MaxDP=3.63D-03
Cycle 36 Pass 1 IDiag 1:
RMSU= 1.25D-05 CP: 9.99D-01 6.55D-01 2.33D+00 3.00D+00 3.00D+00
CP: 7.10D-02 -3.00D+00 -3.00D+00 3.00D+00 3.00D+00
CP: 3.00D+00 3.00D+00 3.00D+00 2.95D+00 2.30D+00
CP: 1.45D+00
E=-0.754353283014896D+04 Delta-E= -0.000007669141
DIIS: error= 4.65D-04 at cycle 17.
Coeff: 0.540D-01 0.893D-01 0.301D+00-0.265D+00-0.445D+00-0.432D+00
Coeff: 0.130D+01-0.311D+01 0.436D+01-0.370D+00-0.172D+01-0.667D+00
Coeff: 0.223D+00 0.758D+00 0.126D+01-0.210D+00-0.213D+01
RMSDP=2.56D-05 MaxDP=2.46D-03
Cycle 37 Pass 1 IDiag 1:
RMSU= 9.96D-06 CP: 9.99D-01 6.90D-01 2.43D+00 3.00D+00 3.00D+00
CP: 6.02D-02 -3.00D+00 -3.00D+00 3.00D+00 3.00D+00
CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.76D+00
CP: 1.73D+00 1.37D+00
E=-0.754353283341653D+04 Delta-E= -0.000003267573
DIIS: error= 3.34D-04 at cycle 18.
Coeff: 0.302D-01 0.132D+00 0.160D+00-0.167D+00-0.384D+00-0.328D+00
Coeff: 0.904D+00-0.229D+01 0.344D+01-0.394D+00-0.107D+01-0.480D+00
Coeff:-0.264D+00 0.327D+00 0.119D+01 0.325D+00-0.927D+00-0.121D+01
RMSDP=1.57D-05 MaxDP=1.43D-03
Cycle 38 Pass 1 IDiag 1:
RMSU= 5.04D-06 CP: 9.99D-01 6.98D-01 2.53D+00 3.00D+00 3.00D+00
CP: -1.47D-01 -3.00D+00 -3.00D+00 3.00D+00 3.00D+00
CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00
CP: 1.99D+00 1.56D+00 1.48D+00
E=-0.754353283471216D+04 Delta-E= -0.000001295635
DIIS: error= 2.38D-04 at cycle 19.
Coeff: 0.305D-03 0.102D+00 0.406D-01-0.246D-01-0.248D+00-0.333D-01
Coeff:-0.258D-01 0.344D+00-0.990D-01-0.148D+00 0.368D+00 0.104D+00
Coeff:-0.522D+00-0.288D+00 0.150D+00 0.426D+00 0.766D+00-0.148D+00
Coeff:-0.176D+01
RMSDP=1.28D-05 MaxDP=1.83D-03
Cycle 39 Pass 1 IDiag 1:
RMSU= 9.41D-06 CP: 9.99D-01 6.94D-01 2.60D+00 3.00D+00 3.00D+00
CP: -2.60D-01 -3.00D+00 -3.00D+00 3.00D+00 3.00D+00
CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00
CP: 2.21D+00 1.65D+00 1.74D+00 1.47D+00
E=-0.754353283539699D+04 Delta-E= -0.000000684828
DIIS: error= 1.71D-04 at cycle 20.
Coeff:-0.125D-02 0.102D-01 0.611D-01-0.318D-02-0.557D-01-0.101D+00
Coeff:-0.171D+00 0.132D+01-0.161D+01 0.365D-01 0.608D+00 0.268D+00
Coeff:-0.133D+00-0.283D+00-0.431D+00 0.117D+00 0.686D+00 0.924D+00
Coeff:-0.763D+00-0.147D+01
RMSDP=9.78D-06 MaxDP=9.07D-04
Cycle 40 Pass 1 IDiag 1:
Restarting incremental Fock formation.
E=-0.754353283580426D+04 Delta-E= -0.000000407270
DIIS: error= 1.23D-04 at cycle 1.
RMSDP=8.59D-06 MaxDP=1.40D-03
Cycle 41 Pass 1 IDiag 1:
RMSU= 6.29D-06 CP: 1.00D+00
E=-0.754353283613999D+04 Delta-E= -0.000000335725
DIIS: error= 1.03D-04 at cycle 2.
Coeff:-0.395D+00-0.605D+00
RMSDP=7.10D-06 MaxDP=1.41D-03
Cycle 42 Pass 1 IDiag 1:
RMSU= 4.35D-06 CP: 1.00D+00 6.03D-01
E=-0.754353283635015D+04 Delta-E= -0.000000210166
DIIS: error= 1.03D-04 at cycle 3.
Coeff: 0.202D+00-0.322D+00-0.880D+00
RMSDP=3.02D-06 MaxDP=3.39D-04
Cycle 43 Pass 1 IDiag 1:
RMSU= 2.46D-06 CP: 1.00D+00 6.56D-01 1.32D+00
E=-0.754353283656176D+04 Delta-E= -0.000000211611
DIIS: error= 1.07D-04 at cycle 4.
Coeff: 0.215D+00-0.756D-01-0.198D+00-0.942D+00
RMSDP=2.69D-06 MaxDP=2.38D-04
Cycle 44 Pass 1 IDiag 1:
RMSU= 1.63D-06 CP: 1.00D+00 8.05D-01 1.60D+00 1.59D+00
E=-0.754353283677986D+04 Delta-E= -0.000000218099
DIIS: error= 1.18D-04 at cycle 5.
Coeff: 0.182D+00-0.492D-01-0.126D+00-0.766D+00-0.241D+00
RMSDP=1.84D-06 MaxDP=1.61D-04
Cycle 45 Pass 1 IDiag 1:
RMSU= 6.10D-07 CP: 1.00D+00 8.95D-01 1.80D+00 2.01D+00 1.54D+00
E=-0.754353283693301D+04 Delta-E= -0.000000153146
DIIS: error= 1.31D-04 at cycle 6.
Coeff: 0.182D+00 0.330D-01 0.122D+00-0.427D+00-0.392D+01 0.301D+01
RMSDP=1.04D-06 MaxDP=8.91D-05
Cycle 46 Pass 1 IDiag 1:
RMSU= 6.17D-07 CP: 1.00D+00 9.72D-01 1.81D+00 1.94D+00 1.45D+00
CP: 1.67D+00
E=-0.754353283690305D+04 Delta-E= 0.000000029961
DIIS: error= 1.36D-04 at cycle 7.
Coeff: 0.200D-01 0.439D+00 0.957D+00 0.931D+00-0.121D+02 0.124D+02
Coeff:-0.358D+01
RMSDP=1.92D-06 MaxDP=2.55D-04
Cycle 47 Pass 1 IDiag 1:
RMSU= 9.54D-07 CP: 1.00D+00 9.61D-01 1.82D+00 1.65D+00 1.17D+00
CP: 3.05D-01 2.56D+00
E=-0.754353283675957D+04 Delta-E= 0.000000143476
DIIS: error= 1.30D-04 at cycle 8.
Coeff:-0.764D-03 0.673D+00 0.133D+01 0.144D+01-0.161D+02 0.175D+02
Coeff:-0.483D+01-0.932D+00
RMSDP=2.61D-06 MaxDP=3.24D-04
Cycle 48 Pass 1 IDiag 1:
RMSU= 1.28D-06 CP: 1.00D+00 8.94D-01 1.80D+00 1.34D+00 3.93D-01
CP: -2.04D+00 3.00D+00 1.25D+00
E=-0.754353283657337D+04 Delta-E= 0.000000186205
DIIS: error= 1.14D-04 at cycle 9.
Coeff: 0.139D+00 0.369D+00 0.852D+00 0.331D+00-0.923D+01 0.901D+01
Coeff:-0.122D+01 0.276D+00-0.152D+01
RMSDP=2.33D-06 MaxDP=2.33D-04
Cycle 49 Pass 1 IDiag 1:
RMSU= 1.20D-06 CP: 1.00D+00 8.32D-01 1.82D+00 1.09D+00 -2.06D-01
CP: -3.00D+00 3.00D+00 1.55D+00 1.73D+00
E=-0.754353283647858D+04 Delta-E= 0.000000094787
DIIS: error= 9.25D-05 at cycle 10.
Coeff: 0.242D+00-0.125D+00-0.128D+00-0.820D+00 0.288D+01-0.578D+01
Coeff: 0.410D+01 0.166D+01-0.112D+01-0.190D+01
RMSDP=2.91D-06 MaxDP=3.33D-04
Cycle 50 Pass 1 IDiag 1:
RMSU= 1.41D-06 CP: 1.00D+00 7.10D-01 1.97D+00 1.23D+00 -5.42D-01
CP: -3.00D+00 3.00D+00 2.00D+00 2.53D+00 2.34D+00
E=-0.754353283645180D+04 Delta-E= 0.000000026776
DIIS: error= 7.38D-05 at cycle 11.
Coeff: 0.230D+00-0.145D+00-0.168D+00-0.269D+00 0.125D+01-0.255D+01
Coeff: 0.175D+01 0.581D+00 0.460D+00-0.965D+00-0.117D+01
RMSDP=2.03D-06 MaxDP=2.06D-04
Cycle 51 Pass 1 IDiag 1:
RMSU= 7.31D-07 CP: 1.00D+00 6.47D-01 2.12D+00 1.27D+00 -7.61D-01
CP: -3.00D+00 3.00D+00 2.26D+00 3.00D+00 3.00D+00
CP: 1.62D+00
E=-0.754353283645527D+04 Delta-E= -0.000000003471
DIIS: error= 5.78D-05 at cycle 12.
Coeff: 0.121D+00-0.670D-01 0.757D-01 0.569D+00-0.357D+01 0.611D+01
Coeff:-0.360D+01-0.144D+01 0.241D+01 0.860D+00-0.440D+00-0.203D+01
RMSDP=1.88D-06 MaxDP=1.37D-04
Cycle 52 Pass 1 IDiag 1:
RMSU= 1.24D-06 CP: 1.00D+00 6.47D-01 2.25D+00 1.42D+00 -8.39D-01
CP: -3.00D+00 3.00D+00 2.53D+00 3.00D+00 3.00D+00
CP: 2.26D+00 1.91D+00
E=-0.754353283647517D+04 Delta-E= -0.000000019895
DIIS: error= 4.42D-05 at cycle 13.
Coeff: 0.917D-01-0.124D-01 0.163D+00 0.306D+00-0.371D+01 0.678D+01
Coeff:-0.401D+01-0.135D+01 0.169D+01 0.105D+01 0.683D+00-0.155D+01
Coeff:-0.113D+01
RMSDP=1.47D-06 MaxDP=1.31D-04
Cycle 53 Pass 1 IDiag 1:
RMSU= 5.07D-07 CP: 1.00D+00 7.08D-01 2.31D+00 1.48D+00 -8.61D-01
CP: -3.00D+00 3.00D+00 2.63D+00 3.00D+00 3.00D+00
CP: 2.57D+00 2.73D+00 1.82D+00
E=-0.754353283649646D+04 Delta-E= -0.000000021289
DIIS: error= 3.28D-05 at cycle 14.
Coeff: 0.525D-01 0.118D+00 0.117D+00-0.187D+00-0.172D+01 0.274D+01
Coeff:-0.125D+01-0.393D-01-0.449D+00 0.201D+00 0.130D+01 0.114D+00
Coeff:-0.298D+00-0.171D+01
RMSDP=1.47D-06 MaxDP=1.22D-04
Cycle 54 Pass 1 IDiag 1:
RMSU= 7.40D-07 CP: 1.00D+00 7.34D-01 2.44D+00 1.58D+00 -8.83D-01
CP: -3.00D+00 3.00D+00 2.56D+00 3.00D+00 3.00D+00
CP: 2.91D+00 3.00D+00 2.44D+00 1.51D+00
E=-0.754353283651961D+04 Delta-E= -0.000000023149
DIIS: error= 2.34D-05 at cycle 15.
Coeff: 0.460D-01 0.137D+00 0.190D-01-0.340D+00-0.164D+00-0.251D+00
Coeff: 0.689D+00 0.552D+00-0.126D+01-0.340D+00 0.950D+00 0.787D+00
Coeff: 0.499D+00-0.124D+01-0.108D+01
RMSDP=1.32D-06 MaxDP=1.44D-04
Cycle 55 Pass 1 IDiag 1:
RMSU= 4.52D-07 CP: 1.00D+00 7.41D-01 2.57D+00 1.69D+00 -9.53D-01
CP: -3.00D+00 3.00D+00 2.62D+00 3.00D+00 3.00D+00
CP: 3.00D+00 3.00D+00 2.87D+00 2.20D+00 1.78D+00
E=-0.754353283653737D+04 Delta-E= -0.000000017762
DIIS: error= 1.65D-05 at cycle 16.
Coeff: 0.494D-01-0.156D-01-0.392D-01-0.125D+00 0.740D+00-0.139D+01
Coeff: 0.105D+01 0.128D+00-0.332D+00-0.329D+00-0.239D+00 0.193D+00
Coeff: 0.807D+00 0.558D+00-0.139D+00-0.192D+01
RMSDP=1.29D-06 MaxDP=1.17D-04
Cycle 56 Pass 1 IDiag 1:
RMSU= 5.16D-07 CP: 1.00D+00 7.72D-01 2.68D+00 1.82D+00 -8.73D-01
CP: -3.00D+00 3.00D+00 2.76D+00 3.00D+00 3.00D+00
CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.61D+00
CP: 1.91D+00
E=-0.754353283655217D+04 Delta-E= -0.000000014801
DIIS: error= 1.10D-05 at cycle 17.
Coeff: 0.593D-01-0.710D-01 0.103D-01 0.669D-01 0.905D-01-0.126D+00
Coeff: 0.156D+00-0.262D+00 0.399D+00-0.962D-01-0.552D+00-0.395D+00
Coeff: 0.529D+00 0.990D+00 0.507D+00-0.128D+01-0.103D+01
RMSDP=8.91D-07 MaxDP=7.80D-05
Cycle 57 Pass 1 IDiag 1:
RMSU= 3.40D-07 CP: 1.00D+00 8.18D-01 2.76D+00 1.92D+00 -8.29D-01
CP: -3.00D+00 3.00D+00 2.87D+00 3.00D+00 3.00D+00
CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00
CP: 2.69D+00 1.62D+00
E=-0.754353283656000D+04 Delta-E= -0.000000007828
DIIS: error= 7.44D-06 at cycle 18.
Coeff: 0.287D-01-0.303D-01 0.982D-01 0.204D+00-0.981D+00 0.161D+01
Coeff:-0.102D+01-0.322D+00 0.704D+00 0.127D+00-0.219D+00-0.687D+00
Coeff:-0.113D+00 0.251D+00 0.783D+00 0.680D+00-0.724D-01-0.204D+01
RMSDP=8.56D-07 MaxDP=7.19D-05
Cycle 58 Pass 1 IDiag 1:
RMSU= 3.63D-07 CP: 1.00D+00 8.54D-01 2.82D+00 2.02D+00 -7.50D-01
CP: -3.00D+00 3.00D+00 2.90D+00 3.00D+00 3.00D+00
CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00
CP: 3.00D+00 2.34D+00 2.27D+00
E=-0.754353283656506D+04 Delta-E= -0.000000005064
DIIS: error= 5.72D-06 at cycle 19.
Coeff: 0.235D-01 0.358D-01 0.583D-01 0.631D-01-0.787D+00 0.124D+01
Coeff:-0.748D+00-0.345D-01 0.205D+00 0.571D-01 0.152D+00-0.289D+00
Coeff:-0.230D+00-0.396D+00 0.223D+00 0.972D+00 0.102D+01-0.115D+01
Coeff:-0.142D+01
RMSDP=5.76D-07 MaxDP=4.36D-05
Cycle 59 Pass 1 IDiag 1:
RMSU= 2.51D-07 CP: 1.00D+00 8.72D-01 2.88D+00 2.09D+00 -7.22D-01
CP: -3.00D+00 3.00D+00 2.94D+00 3.00D+00 3.00D+00
CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00
CP: 3.00D+00 2.79D+00 3.00D+00 1.28D+00
E=-0.754353283656746D+04 Delta-E= -0.000000002394
DIIS: error= 3.92D-06 at cycle 20.
Coeff: 0.254D-01 0.407D-01 0.230D-02-0.742D-01-0.123D+00 0.187D+00
Coeff:-0.735D-01 0.132D+00-0.181D+00-0.452D-01 0.223D+00 0.730D-01
Coeff:-0.101D+00-0.435D+00-0.205D+00 0.400D+00 0.101D+01 0.689D-02
Coeff:-0.551D+00-0.131D+01
RMSDP=3.85D-07 MaxDP=2.57D-05
Cycle 60 Pass 1 IDiag 1:
Restarting incremental Fock formation.
E=-0.754353283656864D+04 Delta-E= -0.000000001179
DIIS: error= 3.09D-06 at cycle 1.
RMSDP=3.46D-07 MaxDP=6.41D-05
Cycle 61 Pass 1 IDiag 1:
RMSU= 2.47D-07 CP: 1.00D+00
E=-0.754353283656904D+04 Delta-E= -0.000000000400
DIIS: error= 3.11D-06 at cycle 2.
Coeff:-0.424D+00-0.576D+00
RMSDP=2.42D-07 MaxDP=4.90D-05
Cycle 62 Pass 1 IDiag 1:
RMSU= 1.62D-07 CP: 1.00D+00 7.12D-01
E=-0.754353283656928D+04 Delta-E= -0.000000000240
DIIS: error= 3.01D-06 at cycle 3.
Coeff: 0.731D-01-0.282D+00-0.791D+00
RMSDP=8.84D-08 MaxDP=1.27D-05
Cycle 63 Pass 1 IDiag 1:
RMSU= 8.27D-08 CP: 1.00D+00 8.23D-01 1.06D+00
E=-0.754353283656948D+04 Delta-E= -0.000000000200
DIIS: error= 2.80D-06 at cycle 4.
Coeff: 0.878D-01-0.335D-01-0.590D-01-0.995D+00
RMSDP=8.10D-08 MaxDP=7.56D-06
Cycle 64 Pass 1 IDiag 1:
RMSU= 5.61D-08 CP: 1.00D+00 9.14D-01 1.21D+00 1.56D+00
E=-0.754353283656967D+04 Delta-E= -0.000000000193
DIIS: error= 2.58D-06 at cycle 5.
Coeff:-0.383D-01 0.215D+00 0.630D+00-0.566D+00-0.124D+01
RMSDP=1.10D-07 MaxDP=1.87D-05
>>>>>>>>>> Convergence criterion not met.
SCF Done: E(UB+HF-LYP) = -3483.43892080 A.U. after 65 cycles
Convg = 0.1102D-06 -V/T = 2.0037
S**2 = 2.0048
KE= 3.470578175811D+03 PE=-1.634943502926D+04 EE= 5.335324016882D+03
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0048, after 2.0000
Convergence failure -- run terminated.
Error termination via Lnk1e in C:\WINNT\Profiles\lavelle\G98W\l502.exe.
Job cpu time: 16 days 2 hours 43 minutes 2.0 seconds.
File lengths (MBytes): RWF= 409 Int= 0 D2E= 0 Chk= 32 Scr= 1
Laurence
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Laurence Lavelle, Ph.D.
University of California Los Angeles
Department of Chemistry & Biochemistry and Molecular Biology Institute
Laboratory of Structural Biology & Molecular Medicine
Los Angeles, CA 90095-1570, USA
Email:LAVELLE # - at - # MBI.UCLA.EDU
Phone (Office): (310) 825-2083
Room 3048A Young Hall
Fax: (310) 206-4038
Phone (Lab): (310) 206-8270
Room 269B MBI
http://www.doe-mbi.ucla.edu/people/lavelle/lavelle.html
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