From owner-chemistry@ccl.net Wed Mar  1 02:09:01 2023
From: "Cheng Fei Phung feiphung-*-hotmail.com" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL:G: Help with DFT convergence failure for Fe2CO2 in Gaussian software
Message-Id: <-54857-230301020735-15487-1TVzzTPOQgVQ5dIdKBCDkA++server.ccl.net>
X-Original-From: Cheng Fei Phung <feiphung]^[hotmail.com>
Content-Language: en-US
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Date: Wed, 1 Mar 2023 07:07:19 +0000
MIME-Version: 1.0


Sent to CCL by: Cheng Fei Phung [feiphung~!~hotmail.com]
--_000_SEYPR06MB5514F2DD389718DA493D9B70C1AD9SEYPR06MB5514apcp_
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Hi,

Since my messages contains the image and is longer than a limit for general=
 distribution,
the CCL Admin saved my message under
http://www.ccl.net/large_message/2023-02-28-LongMessage.html
so please open this link to read my response

Note that I am doing Fe2+ ferrous ion for MOF carbon capture


What do you guys think about the following xtb result from https://calcus.c=
loud/ ?

step_000_DFT.Geometrical_Optimisation_Result.xyz :

4
 energy: -13.349149310898 gnorm: 0.000502022323 xtb: 6.5.1 (579679a)
Fe           2.73292919494009        7.81690557181600        4.999999999914=
02
O            4.23822629938734        8.62616541285678        4.999758633720=
67
C            5.28034049639189        9.19333556707946        5.000513677205=
69
O            6.33254571928068        9.75535975824776        4.999727689159=
61


Regards,
Cheng Fei  Phung

________________________________
> From: owner-chemistry+feiphung=3D=3Dhotmail.com-.-ccl.net <owner-chemistry+fe=
iphung=3D=3Dhotmail.com-.-ccl.net> on behalf of Igors Mihailovs igorsm_._cfi.=
lu.lv <owner-chemistry-.-ccl.net>
Sent: Sunday, February 26, 2023 10:50 PM
To: Phung, Cheng Fei  <feiphung-.-hotmail.com>
Subject: CCL:G: Re: CCL:G: Help with DFT convergence failure for Fe2CO2 in =
Gaussian software

Dear Cheng Fei  Phung,

I would use something like MN15 or MN15L, and a basis set with at least som=
e polarization (6-311G(d,p), for example). Especially if I had to perform s=
omething like a token computation in order to get someone's experimental re=
sults published.

Trying to converge B3LYP for a transition metal compound may take more time=
 than the options described above...

Best regards,
Igors Mihailovs
former employee at ISSP UL


On February 25, 2023 12:09:02 PM GMT+02:00, "Cheng Fei Phung feiphung=3D-=
=3Dhotmail.com" <owner-chemistry^-^ccl.net> wrote:

Sent to CCL by: "Cheng Fei  Phung" [feiphung{:}hotmail.com]
With the following gaussian16 gjf input file, I got some convergence failur=
e issues.

Could anyone help ?


Gaussian input gjf file

```
%chk=3Dstep_000_DFT.chk
# opt b3lyp/6-31g geom=3Dconnectivity

Fe2CO2_OPT

0 1
 Fe                 2.74538330    8.28679554    5.00000000
 O                  4.55208397    8.06717607    5.00000000
 C                  5.30819317    9.07309328    5.00000000
 O                  5.97838127    9.96470142    5.00000000

 1 2 1.0
 2 3 2.0
 3 4 3.0
 4
```


Gaussian log file

```
 %chk=3Dstep_000_DFT.chk
________________________________
 # opt b3lyp/6-31g geom=3Dconnectivity
________________________________
 1/18=3D20,19=3D15,26=3D3,38=3D1,57=3D2/1,3;
 2/9=3D110,12=3D2,17=3D6,18=3D5,40=3D1/2;
 3/5=3D1,6=3D6,11=3D2,25=3D1,30=3D1,71=3D1,74=3D-5/1,2,3;
 4//1;
 5/5=3D2,38=3D5/2;
 6/7=3D2,8=3D2,9=3D2,10=3D2,28=3D1/1;
 7//1,2,3,16;
 1/18=3D20,19=3D15,26=3D3/3(2);
 2/9=3D110/2;
 99//99;
 2/9=3D110/2;
 3/5=3D1,6=3D6,11=3D2,25=3D1,30=3D1,71=3D1,74=3D-5/1,2,3;
 4/5=3D5,16=3D3,69=3D1/1;
 5/5=3D2,38=3D5/2;
 7//1,2,3,16;
 1/18=3D20,19=3D15,26=3D3/3(-5);
 2/9=3D110/2;
 6/7=3D2,8=3D2,9=3D2,10=3D2,19=3D2,28=3D1/1;
 99/9=3D1/99;
________________________________
 Fe2CO2_OPT
________________________________
 Symbolic Z-matrix:
 Charge =3D  0 Multiplicity =3D 1
 Fe                    2.74538   8.2868    5.
 O                     4.55208   8.06718   5.
 C                     5.30819   9.07309   5.
 O                     5.97838   9.9647    5.


 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
________________________________
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------=
------
 ! Name  Definition              Value          Derivative Info.           =
     !
________________________________
 ! R1    R(1,2)                  1.82           estimate D2E/DX2           =
     !
 ! R2    R(2,3)                  1.2584         estimate D2E/DX2           =
     !
 ! R3    R(3,4)                  1.1154         estimate D2E/DX2           =
     !
 ! A1    A(1,2,3)              120.0            estimate D2E/DX2           =
     !
 ! A2    L(2,3,4,1,-1)         180.0            estimate D2E/DX2           =
     !
 ! A3    L(2,3,4,1,-2)         180.0            estimate D2E/DX2           =
     !
________________________________
 Trust Radius=3D3.00D-01 FncErr=3D1.00D-07 GrdErr=3D1.00D-06 EigMax=3D2.50D=
+02 EigMin=3D1.00D-04
 Number of steps in this run=3D     20 maximum allowed number of steps=3D  =
  100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
________________________________
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
________________________________
      1         26           0        2.745383    8.286796    5.000000
      2          8           0        4.552084    8.067176    5.000000
      3          6           0        5.308193    9.073093    5.000000
      4          8           0        5.978381    9.964701    5.000000
________________________________
                    Distance matrix (angstroms):
                    1          2          3          4
     1  Fe   0.000000
     2  O    1.820000   0.000000
     3  C    2.680720   1.258400   0.000000
     4  O    3.642478   2.373800   1.115400   0.000000
 Stoichiometry    CFeO2
 Framework group  CS[SG(CFeO2)]
 Deg. of freedom     5
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:
________________________________
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
________________________________
      1         26           0       -1.018287   -0.652610   -0.000000
      2          8           0       -0.000000    0.855864    0.000000
      3          6           0        1.255302    0.767619    0.000000
      4          8           0        2.367956    0.689403    0.000000
________________________________
 Rotational constants (GHZ):          37.1744583           2.4897380       =
    2.3334561
 Standard basis: 6-31G (6D, 7F)
 There are    42 symmetry adapted cartesian basis functions of A'  symmetry=
.
 There are    14 symmetry adapted cartesian basis functions of A"  symmetry=
.
 There are    42 symmetry adapted basis functions of A'  symmetry.
 There are    14 symmetry adapted basis functions of A"  symmetry.
    56 basis functions,   160 primitive gaussians,    56 cartesian basis fu=
nctions
    24 alpha electrons       24 beta electrons
       nuclear repulsion energy       178.7145642873 Hartrees.
 NAtoms=3D    4 NActive=3D    4 NUniq=3D    4 SFac=3D 1.00D+00 NAtFMM=3D   =
60 NAOKFM=3DF Big=3DF
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=3D    56 RedAO=3D T EigKep=3D  1.76D-03  NBF=3D    42    14
 NBsUse=3D    56 1.00D-06 EigRej=3D -1.00D+00 NBFU=3D    42    14
 ExpMin=3D 4.11D-02 ExpMax=3D 6.11D+04 ExpMxC=3D 9.18D+03 IAcc=3D3 IRadAn=
=3D         5 AccDes=3D 0.00D+00
 Harris functional with IExCor=3D  402 and IRadAn=3D       5 diagonalized f=
or initial guess.
 HarFok:  IExCor=3D  402 AccDes=3D 0.00D+00 IRadAn=3D         5 IDoV=3D 1 U=
seB2=3DF ITyADJ=3D14
 ICtDFT=3D  3500011 ScaDFX=3D  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=3DF IPFlag=3D           0 FMFlag=3D      100000 FMFlg1=3D     =
      0
         NFxFlg=3D           0 DoJE=3DT BraDBF=3DF KetDBF=3DT FulRan=3DT
         wScrn=3D  0.000000 ICntrl=3D       500 IOpCl=3D  0 I1Cent=3D   200=
000004 NGrid=3D           0
         NMat0=3D    1 NMatS0=3D      1 NMatT0=3D    0 NMatD0=3D    1 NMtDS=
0=3D    0 NMtDT0=3D    0
 Petite list used in FoFCou.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A") (A') (A') (A') (A') (A')
                 (A') (A") (A') (A') (A') (A') (A') (A") (A') (A")
                 (A') (A') (A") (A')
       Virtual   (A") (A') (A') (A") (A') (A") (A') (A') (A') (A')
                 (A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
                 (A') (A") (A') (A') (A') (A") (A") (A') (A') (A')
                 (A') (A')
 The electronic state of the initial guess is 1-A'.
 Keep R1 ints in memory in symmetry-blocked form, NReq=3D2159799.
 Requested convergence on RMS density matrix=3D1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=3D1.00D-06.
 Requested convergence on             energy=3D1.00D-06.
 No special actions if energy rises.
 EnCoef did     3 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did     2 forward-backward iterations
 EnCoef did     2 forward-backward iterations
 SCF Done:  E(RB3LYP) =3D  -1451.84990065     A.U. after   22 cycles
            NFock=3D 22  Conv=3D0.66D-08     -V/T=3D 2.0016

 **********************************************************************

            Population analysis using the SCF Density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A') (A') (A') (A') (A") (A') (A') (A') (A') (A')
                 (A") (A') (A') (A') (A') (A') (A") (A') (A') (A")
                 (A') (A') (A") (A')
       Virtual   (A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
                 (A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
                 (A') (A") (A') (A') (A') (A") (A') (A") (A') (A')
                 (A') (A')
 The electronic state is 1-A'.
 Alpha  occ. eigenvalues -- -256.04016 -29.99951 -25.87326 -25.85859 -25.85=
805
 Alpha  occ. eigenvalues --  -19.31120 -19.28742 -10.45249  -3.41064  -2.20=
510
 Alpha  occ. eigenvalues --   -2.17421  -2.16694  -1.26882  -1.17261  -0.64=
217
 Alpha  occ. eigenvalues --   -0.58881  -0.57965  -0.57594  -0.44473  -0.43=
175
 Alpha  occ. eigenvalues --   -0.22416  -0.22137  -0.20382  -0.15336
 Alpha virt. eigenvalues --   -0.07558  -0.07420  -0.03518  -0.03067  -0.02=
764
 Alpha virt. eigenvalues --   -0.00807   0.00082   0.10567   0.12952   0.29=
804
 Alpha virt. eigenvalues --    0.31948   0.36712   0.41870   0.45104   0.54=
770
 Alpha virt. eigenvalues --    0.63606   0.74556   0.85137   0.88355   0.92=
857
 Alpha virt. eigenvalues --    0.96917   1.00808   1.01595   1.25495   1.50=
958
 Alpha virt. eigenvalues --    1.51252   1.55992   1.59723   1.70732   1.86=
833
 Alpha virt. eigenvalues --    2.01356  20.37339
          Condensed to atoms (all electrons):
               1          2          3          4
     1  Fe  26.065938  -0.058002   0.083106  -0.030239
     2  O   -0.058002   8.304619   0.168196   0.010116
     3  C    0.083106   0.168196   4.724609   0.417125
     4  O   -0.030239   0.010116   0.417125   7.724230
 Mulliken charges:
               1
     1  Fe  -0.060803
     2  O   -0.424929
     3  C    0.606964
     4  O   -0.121232
 Sum of Mulliken charges =3D  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  Fe  -0.060803
     2  O   -0.424929
     3  C    0.606964
     4  O   -0.121232
 Electronic spatial extent (au):  <R**2>=3D            453.0609
 Charge=3D             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=3D              1.6708    Y=3D              1.8514    Z=3D           =
  -0.0000  Tot=3D              2.4938
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=3D            -35.0872   YY=3D            -34.7815   ZZ=3D           =
 -32.5686
   XY=3D              0.8912   XZ=3D              0.0000   YZ=3D           =
   0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=3D             -0.9415   YY=3D             -0.6357   ZZ=3D           =
   1.5772
   XY=3D              0.8912   XZ=3D              0.0000   YZ=3D           =
   0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=3D             -8.4875  YYY=3D              8.6001  ZZZ=3D           =
  -0.0000  XYY=3D              3.5470
  XXY=3D              1.7153  XXZ=3D              0.0000  XZZ=3D           =
   0.7336  YZZ=3D              1.9407
  YYZ=3D             -0.0000  XYZ=3D             -0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=3D           -415.5041 YYYY=3D           -171.1039 ZZZZ=3D           =
 -55.1637 XXXY=3D            -84.4690
 XXXZ=3D              0.0000 YYYX=3D            -75.7822 YYYZ=3D           =
   0.0000 ZZZX=3D              0.0000
 ZZZY=3D              0.0000 XXYY=3D            -90.7121 XXZZ=3D           =
 -70.9019 YYZZ=3D            -36.9432
 XXYZ=3D              0.0000 YYXZ=3D              0.0000 ZZXY=3D           =
 -24.7602
 N-N=3D 1.787145642873D+02 E-N=3D-3.807626875025D+03  KE=3D 1.449497603530D=
+03
 Symmetry A'   KE=3D 1.287179877057D+03
 Symmetry A"   KE=3D 1.623177264732D+02
 Calling FoFJK, ICntrl=3D      2127 FMM=3DF ISym2X=3D1 I1Cent=3D 0 IOpClX=
=3D 0 NMat=3D1 NMatS=3D1 NMatT=3D0.
 ***** Axes restored to original set *****
________________________________
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
________________________________
      1       26          -0.048820174    0.005157682    0.000000000
      2        8           0.068584660    0.015861998    0.000000000
      3        6          -0.104728901   -0.126023309    0.000000000
      4        8           0.084964415    0.105003629   -0.000000000
________________________________
 Cartesian Forces:  Max     0.126023309 RMS     0.066118707

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=3D4.
 Internal  Forces:  Max     0.134986320 RMS     0.059949734
 Search for a local minimum.
 Step number   1 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.22791
           R2           0.00000   0.80209
           R3           0.00000   0.00000   1.62060
           A1           0.00000   0.00000   0.00000   0.25000
           A2           0.00000   0.00000   0.00000   0.00000   0.05456
           A3           0.00000   0.00000   0.00000   0.00000   0.00000
                          A3
           A3           0.05456
 ITU=3D  0
     Eigenvalues ---    0.05456   0.05456   0.22791   0.25000   0.80209
     Eigenvalues ---    1.62060
 RFO step:  Lambda=3D-2.30438557D-02 EMin=3D 5.45649275D-02
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=3D  0.10911805 RMS(Int)=3D  0.00403264
 Iteration  2 RMS(Cart)=3D  0.00524126 RMS(Int)=3D  0.00001569
 Iteration  3 RMS(Cart)=3D  0.00001737 RMS(Int)=3D  0.00000000
 Iteration  4 RMS(Cart)=3D  0.00000000 RMS(Int)=3D  0.00000000
 ClnCor:  largest displacement from symmetrization is 2.67D-10 for atom    =
 3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.43930   0.04909   0.00000   0.19560   0.19560   3.63490
    R2        2.37803  -0.02868   0.00000  -0.03476  -0.03476   2.34327
    R3        2.10780   0.13499   0.00000   0.08213   0.08213   2.18993
    A1        2.09440   0.00265   0.00000   0.00969   0.00969   2.10408
    A2        3.14159   0.01018   0.00000   0.13112   0.13112   3.27271
    A3        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.134986     0.000450     NO
 RMS     Force            0.059950     0.000300     NO
 Maximum Displacement     0.164913     0.001800     NO
 RMS     Displacement     0.111408     0.001200     NO
 Predicted change in Energy=3D-1.225354D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
________________________________
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
________________________________
      1         26           0        2.658115    8.232499    5.000000
      2          8           0        4.576263    8.089032    5.000000
      3          6           0        5.284531    9.106861    5.000000
      4          8           0        6.065132    9.963375    5.000000
________________________________
                    Distance matrix (angstroms):
                    1          2          3          4
     1  Fe   0.000000
     2  O    1.923506   0.000000
     3  C    2.768135   1.240008   0.000000
     4  O    3.821478   2.393719   1.158859   0.000000
 Stoichiometry    CFeO2
 Framework group  CS[SG(CFeO2)]
 Deg. of freedom     5
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:
________________________________
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
________________________________
      1         26           0       -1.022093   -0.757193   -0.000000
      2          8           0        0.000000    0.872286    0.000000
      3          6           0        1.239558    0.838897    0.000000
      4          8           0        2.392133    0.959419    0.000000
________________________________
 Rotational constants (GHZ):          40.3135828           2.2660782       =
    2.1454781
 Standard basis: 6-31G (6D, 7F)
 There are    42 symmetry adapted cartesian basis functions of A'  symmetry=
.
 There are    14 symmetry adapted cartesian basis functions of A"  symmetry=
.
 There are    42 symmetry adapted basis functions of A'  symmetry.
 There are    14 symmetry adapted basis functions of A"  symmetry.
    56 basis functions,   160 primitive gaussians,    56 cartesian basis fu=
nctions
    24 alpha electrons       24 beta electrons
       nuclear repulsion energy       172.3989508234 Hartrees.
 NAtoms=3D    4 NActive=3D    4 NUniq=3D    4 SFac=3D 1.00D+00 NAtFMM=3D   =
60 NAOKFM=3DF Big=3DF
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=3D    56 RedAO=3D T EigKep=3D  1.76D-03  NBF=3D    42    14
 NBsUse=3D    56 1.00D-06 EigRej=3D -1.00D+00 NBFU=3D    42    14
 Initial guess from the checkpoint file:  "step_000_DFT.chk"
 B after Tr=3D     0.000000    0.000000   -0.000000
         Rot=3D    0.999288   -0.000000   -0.000000   -0.037733 Ang=3D  -4.=
32 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A") (A') (A') (A') (A') (A')
                 (A") (A') (A') (A') (A') (A') (A") (A') (A') (A")
                 (A') (A') (A") (A')
       Virtual   (A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
                 (A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
                 (A') (A") (A') (A') (A') (A") (A') (A") (A') (A')
                 (A') (A')
 ExpMin=3D 4.11D-02 ExpMax=3D 6.11D+04 ExpMxC=3D 9.18D+03 IAcc=3D3 IRadAn=
=3D         5 AccDes=3D 0.00D+00
 Harris functional with IExCor=3D  402 and IRadAn=3D       5 diagonalized f=
or initial guess.
 HarFok:  IExCor=3D  402 AccDes=3D 0.00D+00 IRadAn=3D         5 IDoV=3D 1 U=
seB2=3DF ITyADJ=3D14
 ICtDFT=3D  3500011 ScaDFX=3D  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=3DF IPFlag=3D           0 FMFlag=3D      100000 FMFlg1=3D     =
      0
         NFxFlg=3D           0 DoJE=3DT BraDBF=3DF KetDBF=3DT FulRan=3DT
         wScrn=3D  0.000000 ICntrl=3D       500 IOpCl=3D  0 I1Cent=3D   200=
000004 NGrid=3D           0
         NMat0=3D    1 NMatS0=3D      1 NMatT0=3D    0 NMatD0=3D    1 NMtDS=
0=3D    0 NMtDT0=3D    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in symmetry-blocked form, NReq=3D2159799.
 Requested convergence on RMS density matrix=3D1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=3D1.00D-06.
 Requested convergence on             energy=3D1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =3D  -1451.86533909     A.U. after   18 cycles
            NFock=3D 18  Conv=3D0.23D-08     -V/T=3D 2.0018
 Calling FoFJK, ICntrl=3D      2127 FMM=3DF ISym2X=3D1 I1Cent=3D 0 IOpClX=
=3D 0 NMat=3D1 NMatS=3D1 NMatT=3D0.
 ***** Axes restored to original set *****
________________________________
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
________________________________
      1       26          -0.021775369    0.002114287    0.000000000
      2        8           0.036955110    0.014737157    0.000000000
      3        6          -0.039695691   -0.040384091    0.000000000
      4        8           0.024515951    0.023532647   -0.000000000
________________________________
 Cartesian Forces:  Max     0.040384091 RMS     0.023135364

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=3D4.
 Internal  Forces:  Max     0.033908365 RMS     0.018980685
 Search for a local minimum.
 Step number   2 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE=3D -1.54D-02 DEPred=3D-1.23D-02 R=3D 1.26D+00
 TightC=3DF SS=3D  1.41D+00  RLast=3D 2.52D-01 DXNew=3D 5.0454D-01 7.5596D-=
01
 Trust test=3D 1.26D+00 RLast=3D 2.52D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.18668
           R2           0.04604   0.76870
           R3          -0.08608   0.12904   1.50110
           A1           0.00316   0.00128   0.01538   0.25104
           A2          -0.00501   0.00702  -0.00784   0.00077   0.05407
           A3           0.00000  -0.00000   0.00000   0.00000   0.00000
                          A3
           A3           0.05456
 ITU=3D  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.05364   0.05456   0.17607   0.25109   0.75296
     Eigenvalues ---    1.52783
 RFO step:  Lambda=3D-2.40357398D-03 EMin=3D 5.36398691D-02
 Quartic linear search produced a step of  0.74433.
 Iteration  1 RMS(Cart)=3D  0.12055350 RMS(Int)=3D  0.00970928
 Iteration  2 RMS(Cart)=3D  0.01171440 RMS(Int)=3D  0.00007671
 Iteration  3 RMS(Cart)=3D  0.00008339 RMS(Int)=3D  0.00000000
 Iteration  4 RMS(Cart)=3D  0.00000000 RMS(Int)=3D  0.00000000
 ClnCor:  largest displacement from symmetrization is 4.24D-12 for atom    =
 3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.63490   0.02187   0.14559   0.04745   0.19304   3.82794
    R2        2.34327  -0.02250  -0.02587  -0.02538  -0.05125   2.29202
    R3        2.18993   0.03391   0.06113  -0.01980   0.04133   2.23126
    A1        2.10408  -0.00172   0.00721  -0.01780  -0.01059   2.09349
    A2        3.27271   0.00495   0.09759   0.11009   0.20769   3.48040
    A3        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.033908     0.000450     NO
 RMS     Force            0.018981     0.000300     NO
 Maximum Displacement     0.157853     0.001800     NO
 RMS     Displacement     0.126480     0.001200     NO
 Predicted change in Energy=3D-2.644271D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
________________________________
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
________________________________
      1         26           0        2.586226    8.170844    5.000000
      2          8           0        4.611490    8.130764    5.000000
      3          6           0        5.237660    9.169515    5.000000
      4          8           0        6.148665    9.920644    5.000000
________________________________
                    Distance matrix (angstroms):
                    1          2          3          4
     1  Fe   0.000000
     2  O    2.025661   0.000000
     3  C    2.833275   1.212885   0.000000
     4  O    3.968976   2.359359   1.180730   0.000000
 Stoichiometry    CFeO2
 Framework group  CS[SG(CFeO2)]
 Deg. of freedom     5
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:
________________________________
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
________________________________
      1         26           0       -0.994550   -0.879340   -0.000000
      2          8           0       -0.000000    0.885361    0.000000
      3          6           0        1.212831    0.896868    0.000000
      4          8           0        2.322666    1.299844    0.000000
________________________________
 Rotational constants (GHZ):          47.4271405           2.0987230       =
    2.0097869
 Standard basis: 6-31G (6D, 7F)
 There are    42 symmetry adapted cartesian basis functions of A'  symmetry=
.
 There are    14 symmetry adapted cartesian basis functions of A"  symmetry=
.
 There are    42 symmetry adapted basis functions of A'  symmetry.
 There are    14 symmetry adapted basis functions of A"  symmetry.
    56 basis functions,   160 primitive gaussians,    56 cartesian basis fu=
nctions
    24 alpha electrons       24 beta electrons
       nuclear repulsion energy       168.0152669884 Hartrees.
 NAtoms=3D    4 NActive=3D    4 NUniq=3D    4 SFac=3D 1.00D+00 NAtFMM=3D   =
60 NAOKFM=3DF Big=3DF
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=3D    56 RedAO=3D T EigKep=3D  1.76D-03  NBF=3D    42    14
 NBsUse=3D    56 1.00D-06 EigRej=3D -1.00D+00 NBFU=3D    42    14
 Initial guess from the checkpoint file:  "step_000_DFT.chk"
 B after Tr=3D     0.000000   -0.000000   -0.000000
         Rot=3D    0.998838   -0.000000   -0.000000   -0.048193 Ang=3D  -5.=
52 deg.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A") (A') (A') (A') (A') (A')
                 (A") (A') (A') (A') (A') (A') (A") (A') (A') (A")
                 (A') (A') (A") (A')
       Virtual   (A') (A") (A') (A") (A') (A") (A') (A') (A') (A')
                 (A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
                 (A') (A") (A') (A') (A') (A") (A') (A") (A') (A')
                 (A') (A')
 ExpMin=3D 4.11D-02 ExpMax=3D 6.11D+04 ExpMxC=3D 9.18D+03 IAcc=3D3 IRadAn=
=3D         5 AccDes=3D 0.00D+00
 Harris functional with IExCor=3D  402 and IRadAn=3D       5 diagonalized f=
or initial guess.
 HarFok:  IExCor=3D  402 AccDes=3D 0.00D+00 IRadAn=3D         5 IDoV=3D 1 U=
seB2=3DF ITyADJ=3D14
 ICtDFT=3D  3500011 ScaDFX=3D  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=3DF IPFlag=3D           0 FMFlag=3D      100000 FMFlg1=3D     =
      0
         NFxFlg=3D           0 DoJE=3DT BraDBF=3DF KetDBF=3DT FulRan=3DT
         wScrn=3D  0.000000 ICntrl=3D       500 IOpCl=3D  0 I1Cent=3D   200=
000004 NGrid=3D           0
         NMat0=3D    1 NMatS0=3D      1 NMatT0=3D    0 NMatD0=3D    1 NMtDS=
0=3D    0 NMtDT0=3D    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in symmetry-blocked form, NReq=3D2159799.
 Requested convergence on RMS density matrix=3D1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=3D1.00D-06.
 Requested convergence on             energy=3D1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =3D  -1451.86779894     A.U. after   19 cycles
            NFock=3D 19  Conv=3D0.32D-08     -V/T=3D 2.0018
 Calling FoFJK, ICntrl=3D      2127 FMM=3DF ISym2X=3D1 I1Cent=3D 0 IOpClX=
=3D 0 NMat=3D1 NMatS=3D1 NMatT=3D0.
 ***** Axes restored to original set *****
________________________________
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
________________________________
      1       26          -0.002475531    0.002170910    0.000000000
      2        8          -0.009275511   -0.015400826    0.000000000
      3        6           0.012873515    0.005174131    0.000000000
      4        8          -0.001122473    0.008055785   -0.000000000
________________________________
 Cartesian Forces:  Max     0.015400826 RMS     0.007028017

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=3D4.
 Internal  Forces:  Max     0.017401591 RMS     0.010265616
 Search for a local minimum.
 Step number   3 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2    3
 DE=3D -2.46D-03 DEPred=3D-2.64D-03 R=3D 9.30D-01
 TightC=3DF SS=3D  1.41D+00  RLast=3D 2.91D-01 DXNew=3D 8.4853D-01 8.7386D-=
01
 Trust test=3D 9.30D-01 RLast=3D 2.91D-01 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.14042
           R2           0.04009   0.84593
           R3          -0.15330   0.08559   1.42002
           A1           0.01583  -0.02335   0.04566   0.25643
           A2           0.00387  -0.03883   0.02611   0.01417   0.08070
           A3           0.00000  -0.00000   0.00000   0.00000   0.00000
                          A3
           A3           0.05456
 ITU=3D  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.05456   0.07570   0.11658   0.25847   0.84223
     Eigenvalues ---    1.45052
 RFO step:  Lambda=3D-2.28883397D-03 EMin=3D 5.45649275D-02
 Quartic linear search produced a step of -0.27572.
 Iteration  1 RMS(Cart)=3D  0.11082651 RMS(Int)=3D  0.00968836
 Iteration  2 RMS(Cart)=3D  0.01008655 RMS(Int)=3D  0.00002336
 Iteration  3 RMS(Cart)=3D  0.00002996 RMS(Int)=3D  0.00000000
 Iteration  4 RMS(Cart)=3D  0.00000000 RMS(Int)=3D  0.00000000
 ClnCor:  largest displacement from symmetrization is 3.37D-09 for atom    =
 3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.82794   0.00252  -0.05323   0.09099   0.03776   3.86570
    R2        2.29202   0.01740   0.01413  -0.00542   0.00871   2.30074
    R3        2.23126   0.00426  -0.01140   0.02206   0.01067   2.24192
    A1        2.09349  -0.00809   0.00292  -0.02802  -0.02510   2.06839
    A2        3.48040  -0.01548  -0.05726  -0.11944  -0.17670   3.30370
    A3        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.017402     0.000450     NO
 RMS     Force            0.010266     0.000300     NO
 Maximum Displacement     0.128723     0.001800     NO
 RMS     Displacement     0.114165     0.001200     NO
 Predicted change in Energy=3D-1.691720D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:
________________________________
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
________________________________
      1         26           0        2.587635    8.230504    5.000000
      2          8           0        4.627577    8.077882    5.000000
      3          6           0        5.286906    9.101397    5.000000
      4          8           0        6.081924    9.981983    5.000000
________________________________
                    Distance matrix (angstroms):
                    1          2          3          4
     1  Fe   0.000000
     2  O    2.045643   0.000000
     3  C    2.836286   1.217497   0.000000
     4  O    3.908674   2.395981   1.186375   0.000000
 Stoichiometry    CFeO2
 Framework group  CS[SG(CFeO2)]
 Deg. of freedom     5
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:
________________________________
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
________________________________

--_000_SEYPR06MB5514F2DD389718DA493D9B70C1AD9SEYPR06MB5514apcp_
Content-Type: text/html; charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable

<html>
<head>
<meta http-equiv=3D"Content-Type" content=3D"text/html; charset=3Diso-8859-=
1">
<style type=3D"text/css" style=3D"display:none;"> P {margin-top:0;margin-bo=
ttom:0;} </style>
</head>
<body dir=3D"ltr">
<div class=3D"x_x_elementToProof x_elementToProof elementToProof" style=3D"=
font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0);=
 background-color:rgb(255,255,255)">
Hi,</div>
<div dir=3D"ltr">
<div dir=3D"ltr">
<div class=3D"x_x_elementToProof" style=3D"font-family:Calibri,Helvetica,sa=
ns-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,25=
5)">
<br>
</div>
<div class=3D"x_x_elementToProof x_x_ContentPasted0 elementToProof" style=
=3D"font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0=
,0); background-color:rgb(255,255,255)">
Since my messages contains the image and is longer than a limit for general=
 distribution,
<div class=3D"x_x_ContentPasted0">the CCL Admin saved my message under</div=
>
<div class=3D"x_x_ContentPasted0 x_x_elementToProof"><a href=3D"http://www.=
ccl.net/large_message/2023-02-28-LongMessage.html" data-auth=3D"NotApplicab=
le" id=3D"LPlnk503876">http://www.ccl.net/large_message/2023-02-28-LongMess=
age.html</a>
<br>
</div>
so please open this link to read my response</div>
<div class=3D"x_x_elementToProof x_x_ContentPasted0" style=3D"font-family:C=
alibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-c=
olor:rgb(255,255,255)">
<br>
</div>
<div class=3D"x_x_elementToProof x_x_ContentPasted0 x_elementToProof x_Cont=
entPasted2" style=3D"font-family:Calibri,Helvetica,sans-serif; font-size:12=
pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
Note that I am doing Fe2+ ferrous ion for MOF carbon capture</div>
<div class=3D"x_x_elementToProof x_x_ContentPasted0 x_elementToProof x_Cont=
entPasted2" style=3D"font-family:Calibri,Helvetica,sans-serif; font-size:12=
pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
<br>
</div>
<div class=3D"x_x_elementToProof x_x_ContentPasted0 x_elementToProof" style=
=3D"font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0=
,0); background-color:rgb(255,255,255)">
<br>
</div>
<div class=3D"x_x_elementToProof x_x_ContentPasted0 x_x_ContentPasted1 x_el=
ementToProof" style=3D"font-family:Calibri,Helvetica,sans-serif; font-size:=
12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
What do you guys think about the following xtb result from <a href=3D"https=
://calcus.cloud/" data-auth=3D"NotApplicable" id=3D"LPNoLPOWALinkPreview">
https://calcus.cloud/</a> ?</div>
<div class=3D"x_x_elementToProof x_x_ContentPasted0 x_x_ContentPasted1 x_el=
ementToProof" style=3D"font-family:Calibri,Helvetica,sans-serif; font-size:=
12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
<br>
</div>
<div class=3D"x_x_elementToProof x_x_ContentPasted0 x_x_ContentPasted1 x_el=
ementToProof x_ContentPasted1" style=3D"font-family:Calibri,Helvetica,sans-=
serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)"=
>
<b><u>step_000_DFT.Geometrical_Optimisation_Result.xyz : </u></b><br>
</div>
<div class=3D"x_x_elementToProof x_x_ContentPasted0 x_x_ContentPasted1 x_el=
ementToProof" style=3D"font-family:Calibri,Helvetica,sans-serif; font-size:=
12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
<br>
</div>
<div class=3D"x_x_elementToProof x_x_ContentPasted0 x_x_ContentPasted1 x_el=
ementToProof x_ContentPasted0 elementToProof" style=3D"font-family:Calibri,=
Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rg=
b(255,255,255)">
4
<div class=3D"x_ContentPasted0">&nbsp;energy: -13.349149310898 gnorm: 0.000=
502022323 xtb: 6.5.1 (579679a)</div>
<div class=3D"x_ContentPasted0">Fe &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 2.732=
92919494009 &nbsp; &nbsp; &nbsp; &nbsp;7.81690557181600 &nbsp; &nbsp; &nbsp=
; &nbsp;4.99999999991402</div>
<div class=3D"x_ContentPasted0">O &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;=
4.23822629938734 &nbsp; &nbsp; &nbsp; &nbsp;8.62616541285678 &nbsp; &nbsp; =
&nbsp; &nbsp;4.99975863372067</div>
<div class=3D"x_ContentPasted0">C &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;=
5.28034049639189 &nbsp; &nbsp; &nbsp; &nbsp;9.19333556707946 &nbsp; &nbsp; =
&nbsp; &nbsp;5.00051367720569</div>
<div class=3D"x_ContentPasted0">O &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;=
6.33254571928068 &nbsp; &nbsp; &nbsp; &nbsp;9.75535975824776 &nbsp; &nbsp; =
&nbsp; &nbsp;4.99972768915961</div>
<br>
</div>
<div class=3D"x_x_elementToProof x_x_ContentPasted0" style=3D"font-family:C=
alibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-c=
olor:rgb(255,255,255)">
<br>
</div>
<div class=3D"x_x_elementToProof x_x_ContentPasted0" style=3D"font-family:C=
alibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-c=
olor:rgb(255,255,255)">
Regards,</div>
<div class=3D"x_x_elementToProof x_x_ContentPasted0" style=3D"font-family:C=
alibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-c=
olor:rgb(255,255,255)">
Cheng Fei&nbsp; Phung<br>
</div>
<div id=3D"x_x_appendonsend"></div>
<div style=3D"font-family:Calibri,Helvetica,sans-serif; font-size:12pt; col=
or:rgb(0,0,0)">
<br>
</div>
<hr tabindex=3D"-1" style=3D"display:inline-block; width:98%">
<div id=3D"x_x_divRplyFwdMsg" dir=3D"ltr"><font style=3D"font-size:11pt" fa=
ce=3D"Calibri, sans-serif" color=3D"#000000"><b>From:</b> owner-chemistry+f=
eiphung=3D=3Dhotmail.com-.-ccl.net &lt;owner-chemistry+feiphung=3D=3Dhotmail.=
com-.-ccl.net&gt; on behalf of Igors Mihailovs igorsm_._cfi.lu.lv
 &lt;owner-chemistry-.-ccl.net&gt;<br>
<b>Sent:</b> Sunday, February 26, 2023 10:50 PM<br>
<b>To:</b> Phung, Cheng Fei  &lt;feiphung-.-hotmail.com&gt;<br>
<b>Subject:</b> CCL:G: Re: CCL:G: Help with DFT convergence failure for Fe2=
CO2 in Gaussian software</font>
<div>&nbsp;</div>
</div>
<div>Dear Cheng Fei&nbsp; Phung,<br>
<br>
I would use something like MN15 or MN15L, and a basis set with at least som=
e polarization (6-311G(d,p), for example). Especially if I had to perform s=
omething like a token computation in order to get someone's experimental re=
sults published.<br>
<br>
Trying to converge B3LYP for a transition metal compound may take more time=
 than the options described above...<br>
<br>
Best regards,<br>
Igors Mihailovs<br>
former employee at ISSP UL<br>
<br>
<br>
<div class=3D"x_x_x_gmail_quote">On February 25, 2023 12:09:02 PM GMT+02:00=
, &quot;Cheng Fei Phung feiphung=3D-=3Dhotmail.com&quot; &lt;owner-chemistr=
y^-^ccl.net&gt; wrote:
<blockquote class=3D"x_x_x_gmail_quote" style=3D"margin:0pt 0pt 0pt 0.8ex; =
border-left:1px solid rgb(204,204,204); padding-left:1ex">
<pre dir=3D"auto" class=3D"x_x_x_k9mail"><br>Sent to CCL by: &quot;Cheng Fe=
i  Phung&quot; [feiphung{:}hotmail.com]<br>With the following gaussian16 gj=
f input file, I got some convergence failure issues.<br><br>Could anyone he=
lp ?<br><br><br>Gaussian input gjf file<br><br>```<br>%chk=3Dstep_000_DFT.c=
hk<br># opt b3lyp/6-31g geom=3Dconnectivity<br><br>Fe2CO2_OPT<br><br>0 1<br=
> Fe                 2.74538330    8.28679554    5.00000000<br> O          =
        4.55208397    8.06717607    5.00000000<br> C                  5.308=
19317    9.07309328    5.00000000<br> O                  5.97838127    9.96=
470142    5.00000000<br><br> 1 2 1.0<br> 2 3 2.0<br> 3 4 3.0<br> 4<br>```<b=
r><br><br>Gaussian log file<br><br>```<br> %chk=3Dstep_000_DFT.chk<hr> # op=
t b3lyp/6-31g geom=3Dconnectivity<hr> 1/18=3D20,19=3D15,26=3D3,38=3D1,57=3D=
2/1,3;<br> 2/9=3D110,12=3D2,17=3D6,18=3D5,40=3D1/2;<br> 3/5=3D1,6=3D6,11=3D=
2,25=3D1,30=3D1,71=3D1,74=3D-5/1,2,3;<br> 4//1;<br> 5/5=3D2,38=3D5/2;<br> 6=
/7=3D2,8=3D2,9=3D2,10=3D2,28=3D1/1;<br> 7//1,2,3,16;<br> 1/18=3D20,19=3D15,=
26=3D3/3(2);<br> 2/9=3D110/2;<br> 99//99;<br> 2/9=3D110/2;<br> 3/5=3D1,6=3D=
6,11=3D2,25=3D1,30=3D1,71=3D1,74=3D-5/1,2,3;<br> 4/5=3D5,16=3D3,69=3D1/1;<b=
r> 5/5=3D2,38=3D5/2;<br> 7//1,2,3,16;<br> 1/18=3D20,19=3D15,26=3D3/3(-5);<b=
r> 2/9=3D110/2;<br> 6/7=3D2,8=3D2,9=3D2,10=3D2,19=3D2,28=3D1/1;<br> 99/9=3D=
1/99;<hr> Fe2CO2_OPT<hr> Symbolic Z-matrix:<br> Charge =3D  0 Multiplicity =
=3D 1<br> Fe                    2.74538   8.2868    5. <br> O              =
       4.55208   8.06718   5. <br> C                     5.30819   9.07309 =
  5. <br> O                     5.97838   9.9647    5. <br> <br><br> GradGr=
adGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad<br> Bern=
y optimization.<br> Initialization pass.<hr>                           !   =
 Initial Parameters    !<br>                           ! (Angstroms and Deg=
rees)  !<br> --------------------------                            --------=
------------------<br> ! Name  Definition              Value          Deriv=
ative Info.                !<hr> ! R1    R(1,2)                  1.82      =
     estimate D2E/DX2                !<br> ! R2    R(2,3)                  =
1.2584         estimate D2E/DX2                !<br> ! R3    R(3,4)        =
          1.1154         estimate D2E/DX2                !<br> ! A1    A(1,=
2,3)              120.0            estimate D2E/DX2                !<br> ! =
A2    L(2,3,4,1,-1)         180.0            estimate D2E/DX2              =
  !<br> ! A3    L(2,3,4,1,-2)         180.0            estimate D2E/DX2    =
            !<hr> Trust Radius=3D3.00D-01 FncErr=3D1.00D-07 GrdErr=3D1.00D-=
06 EigMax=3D2.50D+02 EigMin=3D1.00D-04<br> Number of steps in this run=3D  =
   20 maximum allowed number of steps=3D    100.<br> GradGradGradGradGradGr=
adGradGradGradGradGradGradGradGradGradGradGradGrad<br><br>                 =
         Input orientation:                          <hr> Center     Atomic=
      Atomic             Coordinates (Angstroms)<br> Number     Number     =
  Type             X           Y           Z<hr>      1         26         =
  0        2.745383    8.286796    5.000000<br>      2          8          =
 0        4.552084    8.067176    5.000000<br>      3          6           =
0        5.308193    9.073093    5.000000<br>      4          8           0=
        5.978381    9.964701    5.000000<hr>                    Distance ma=
trix (angstroms):<br>                    1          2          3          4=
<br>     1  Fe   0.000000<br>     2  O    1.820000   0.000000<br>     3  C =
   2.680720   1.258400   0.000000<br>     4  O    3.642478   2.373800   1.1=
15400   0.000000<br> Stoichiometry    CFeO2<br> Framework group  CS[SG(CFeO=
2)]<br> Deg. of freedom     5<br> Full point group                 CS      =
NOp   2<br> Largest Abelian subgroup         CS      NOp   2<br> Largest co=
ncise Abelian subgroup C1      NOp   1<br>                         Standard=
 orientation:                         <hr> Center     Atomic      Atomic   =
          Coordinates (Angstroms)<br> Number     Number       Type         =
    X           Y           Z<hr>      1         26           0       -1.01=
8287   -0.652610   -0.000000<br>      2          8           0       -0.000=
000    0.855864    0.000000<br>      3          6           0        1.2553=
02    0.767619    0.000000<br>      4          8           0        2.36795=
6    0.689403    0.000000<hr> Rotational constants (GHZ):          37.17445=
83           2.4897380           2.3334561<br> Standard basis: 6-31G (6D, 7=
F)<br> There are    42 symmetry adapted cartesian basis functions of A'  sy=
mmetry.<br> There are    14 symmetry adapted cartesian basis functions of A=
&quot;  symmetry.<br> There are    42 symmetry adapted basis functions of A=
'  symmetry.<br> There are    14 symmetry adapted basis functions of A&quot=
;  symmetry.<br>    56 basis functions,   160 primitive gaussians,    56 ca=
rtesian basis functions<br>    24 alpha electrons       24 beta electrons<b=
r>       nuclear repulsion energy       178.7145642873 Hartrees.<br> NAtoms=
=3D    4 NActive=3D    4 NUniq=3D    4 SFac=3D 1.00D+00 NAtFMM=3D   60 NAOK=
FM=3DF Big=3DF<br> Integral buffers will be    131072 words long.<br> Raffe=
netti 2 integral format.<br> Two-electron integral symmetry is turned on.<b=
r> One-electron integrals computed using PRISM.<br> NBasis=3D    56 RedAO=
=3D T EigKep=3D  1.76D-03  NBF=3D    42    14<br> NBsUse=3D    56 1.00D-06 =
EigRej=3D -1.00D+00 NBFU=3D    42    14<br> ExpMin=3D 4.11D-02 ExpMax=3D 6.=
11D+04 ExpMxC=3D 9.18D+03 IAcc=3D3 IRadAn=3D         5 AccDes=3D 0.00D+00<b=
r> Harris functional with IExCor=3D  402 and IRadAn=3D       5 diagonalized=
 for initial guess.<br> HarFok:  IExCor=3D  402 AccDes=3D 0.00D+00 IRadAn=
=3D         5 IDoV=3D 1 UseB2=3DF ITyADJ=3D14<br> ICtDFT=3D  3500011 ScaDFX=
=3D  1.000000  1.000000  1.000000  1.000000<br> FoFCou: FMM=3DF IPFlag=3D  =
         0 FMFlag=3D      100000 FMFlg1=3D           0<br>         NFxFlg=
=3D           0 DoJE=3DT BraDBF=3DF KetDBF=3DT FulRan=3DT<br>         wScrn=
=3D  0.000000 ICntrl=3D       500 IOpCl=3D  0 I1Cent=3D   200000004 NGrid=
=3D           0<br>         NMat0=3D    1 NMatS0=3D      1 NMatT0=3D    0 N=
MatD0=3D    1 NMtDS0=3D    0 NMtDT0=3D    0<br> Petite list used in FoFCou.=
<br> Initial guess orbital symmetries:<br>       Occupied  (A') (A') (A') (=
A') (A&quot;) (A') (A') (A') (A') (A')<br>                 (A') (A&quot;) (=
A') (A') (A') (A') (A') (A&quot;) (A') (A&quot;)<br>                 (A') (=
A') (A&quot;) (A')<br>       Virtual   (A&quot;) (A') (A') (A&quot;) (A') (=
A&quot;) (A') (A') (A') (A')<br>                 (A&quot;) (A') (A') (A&quo=
t;) (A') (A') (A') (A&quot;) (A') (A')<br>                 (A') (A&quot;) (=
A') (A') (A') (A&quot;) (A&quot;) (A') (A') (A')<br>                 (A') (=
A')<br> The electronic state of the initial guess is 1-A'.<br> Keep R1 ints=
 in memory in symmetry-blocked form, NReq=3D2159799.<br> Requested converge=
nce on RMS density matrix=3D1.00D-08 within 128 cycles.<br> Requested conve=
rgence on MAX density matrix=3D1.00D-06.<br> Requested convergence on      =
       energy=3D1.00D-06.<br> No special actions if energy rises.<br> EnCoe=
f did     3 forward-backward iterations<br> EnCoef did   100 forward-backwa=
rd iterations<br> EnCoef did     2 forward-backward iterations<br> EnCoef d=
id     2 forward-backward iterations<br> SCF Done:  E(RB3LYP) =3D  -1451.84=
990065     A.U. after   22 cycles<br>            NFock=3D 22  Conv=3D0.66D-=
08     -V/T=3D 2.0016<br><br> *********************************************=
*************************<br><br>            Population analysis using the =
SCF Density.<br><br> ******************************************************=
****************<br><br> Orbital symmetries:<br>       Occupied  (A') (A') =
(A') (A') (A&quot;) (A') (A') (A') (A') (A')<br>                 (A&quot;) =
(A') (A') (A') (A') (A') (A&quot;) (A') (A') (A&quot;)<br>                 =
(A') (A') (A&quot;) (A')<br>       Virtual   (A&quot;) (A') (A&quot;) (A') =
(A') (A&quot;) (A') (A') (A') (A')<br>                 (A&quot;) (A') (A') =
(A&quot;) (A') (A') (A') (A&quot;) (A') (A')<br>                 (A') (A&qu=
ot;) (A') (A') (A') (A&quot;) (A') (A&quot;) (A') (A')<br>                 =
(A') (A')<br> The electronic state is 1-A'.<br> Alpha  occ. eigenvalues -- =
-256.04016 -29.99951 -25.87326 -25.85859 -25.85805<br> Alpha  occ. eigenval=
ues --  -19.31120 -19.28742 -10.45249  -3.41064  -2.20510<br> Alpha  occ. e=
igenvalues --   -2.17421  -2.16694  -1.26882  -1.17261  -0.64217<br> Alpha =
 occ. eigenvalues --   -0.58881  -0.57965  -0.57594  -0.44473  -0.43175<br>=
 Alpha  occ. eigenvalues --   -0.22416  -0.22137  -0.20382  -0.15336<br> Al=
pha virt. eigenvalues --   -0.07558  -0.07420  -0.03518  -0.03067  -0.02764=
<br> Alpha virt. eigenvalues --   -0.00807   0.00082   0.10567   0.12952   =
0.29804<br> Alpha virt. eigenvalues --    0.31948   0.36712   0.41870   0.4=
5104   0.54770<br> Alpha virt. eigenvalues --    0.63606   0.74556   0.8513=
7   0.88355   0.92857<br> Alpha virt. eigenvalues --    0.96917   1.00808  =
 1.01595   1.25495   1.50958<br> Alpha virt. eigenvalues --    1.51252   1.=
55992   1.59723   1.70732   1.86833<br> Alpha virt. eigenvalues --    2.013=
56  20.37339<br>          Condensed to atoms (all electrons):<br>          =
     1          2          3          4<br>     1  Fe  26.065938  -0.058002=
   0.083106  -0.030239<br>     2  O   -0.058002   8.304619   0.168196   0.0=
10116<br>     3  C    0.083106   0.168196   4.724609   0.417125<br>     4  =
O   -0.030239   0.010116   0.417125   7.724230<br> Mulliken charges:<br>   =
            1<br>     1  Fe  -0.060803<br>     2  O   -0.424929<br>     3  =
C    0.606964<br>     4  O   -0.121232<br> Sum of Mulliken charges =3D  -0.=
00000<br> Mulliken charges with hydrogens summed into heavy atoms:<br>     =
          1<br>     1  Fe  -0.060803<br>     2  O   -0.424929<br>     3  C =
   0.606964<br>     4  O   -0.121232<br> Electronic spatial extent (au):  &=
lt;R**2&gt;=3D            453.0609<br> Charge=3D             -0.0000 electr=
ons<br> Dipole moment (field-independent basis, Debye):<br>    X=3D        =
      1.6708    Y=3D              1.8514    Z=3D             -0.0000  Tot=
=3D              2.4938<br> Quadrupole moment (field-independent basis, Deb=
ye-Ang):<br>   XX=3D            -35.0872   YY=3D            -34.7815   ZZ=
=3D            -32.5686<br>   XY=3D              0.8912   XZ=3D            =
  0.0000   YZ=3D              0.0000<br> Traceless Quadrupole moment (field=
-independent basis, Debye-Ang):<br>   XX=3D             -0.9415   YY=3D    =
         -0.6357   ZZ=3D              1.5772<br>   XY=3D              0.891=
2   XZ=3D              0.0000   YZ=3D              0.0000<br> Octapole mome=
nt (field-independent basis, Debye-Ang**2):<br>  XXX=3D             -8.4875=
  YYY=3D              8.6001  ZZZ=3D             -0.0000  XYY=3D           =
   3.5470<br>  XXY=3D              1.7153  XXZ=3D              0.0000  XZZ=
=3D              0.7336  YZZ=3D              1.9407<br>  YYZ=3D            =
 -0.0000  XYZ=3D             -0.0000<br> Hexadecapole moment (field-indepen=
dent basis, Debye-Ang**3):<br> XXXX=3D           -415.5041 YYYY=3D         =
  -171.1039 ZZZZ=3D            -55.1637 XXXY=3D            -84.4690<br> XXX=
Z=3D              0.0000 YYYX=3D            -75.7822 YYYZ=3D              0=
.0000 ZZZX=3D              0.0000<br> ZZZY=3D              0.0000 XXYY=3D  =
          -90.7121 XXZZ=3D            -70.9019 YYZZ=3D            -36.9432<=
br> XXYZ=3D              0.0000 YYXZ=3D              0.0000 ZZXY=3D        =
    -24.7602<br> N-N=3D 1.787145642873D+02 E-N=3D-3.807626875025D+03  KE=3D=
 1.449497603530D+03<br> Symmetry A'   KE=3D 1.287179877057D+03<br> Symmetry=
 A&quot;   KE=3D 1.623177264732D+02<br> Calling FoFJK, ICntrl=3D      2127 =
FMM=3DF ISym2X=3D1 I1Cent=3D 0 IOpClX=3D 0 NMat=3D1 NMatS=3D1 NMatT=3D0.<br=
> ***** Axes restored to original set *****<hr> Center     Atomic          =
         Forces (Hartrees/Bohr)<br> Number     Number              X       =
       Y              Z<hr>      1       26          -0.048820174    0.0051=
57682    0.000000000<br>      2        8           0.068584660    0.0158619=
98    0.000000000<br>      3        6          -0.104728901   -0.126023309 =
   0.000000000<br>      4        8           0.084964415    0.105003629   -=
0.000000000<hr> Cartesian Forces:  Max     0.126023309 RMS     0.066118707<=
br><br> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGra=
dGrad<br> Berny optimization.<br> FormGI is forming the generalized inverse=
 of G from B-inverse, IUseBI=3D4.<br> Internal  Forces:  Max     0.13498632=
0 RMS     0.059949734<br> Search for a local minimum.<br> Step number   1 o=
ut of a maximum of   20<br> All quantities printed in internal units (Hartr=
ees-Bohrs-Radians)<br> Mixed Optimization -- RFO/linear search<br> Second d=
erivative matrix not updated -- first step.<br> The second derivative matri=
x:<br>                          R1        R2        R3        A1        A2<=
br>           R1           0.22791<br>           R2           0.00000   0.8=
0209<br>           R3           0.00000   0.00000   1.62060<br>           A=
1           0.00000   0.00000   0.00000   0.25000<br>           A2         =
  0.00000   0.00000   0.00000   0.00000   0.05456<br>           A3         =
  0.00000   0.00000   0.00000   0.00000   0.00000<br>                      =
    A3<br>           A3           0.05456<br> ITU=3D  0<br>     Eigenvalues=
 ---    0.05456   0.05456   0.22791   0.25000   0.80209<br>     Eigenvalues=
 ---    1.62060<br> RFO step:  Lambda=3D-2.30438557D-02 EMin=3D 5.45649275D=
-02<br> Linear search not attempted -- first point.<br> Iteration  1 RMS(Ca=
rt)=3D  0.10911805 RMS(Int)=3D  0.00403264<br> Iteration  2 RMS(Cart)=3D  0=
.00524126 RMS(Int)=3D  0.00001569<br> Iteration  3 RMS(Cart)=3D  0.00001737=
 RMS(Int)=3D  0.00000000<br> Iteration  4 RMS(Cart)=3D  0.00000000 RMS(Int)=
=3D  0.00000000<br> ClnCor:  largest displacement from symmetrization is 2.=
67D-10 for atom     3.<br> Variable       Old X    -DE/DX   Delta X   Delta=
 X   Delta X     New X<br>                                 (Linear)    (Qua=
d)   (Total)<br>    R1        3.43930   0.04909   0.00000   0.19560   0.195=
60   3.63490<br>    R2        2.37803  -0.02868   0.00000  -0.03476  -0.034=
76   2.34327<br>    R3        2.10780   0.13499   0.00000   0.08213   0.082=
13   2.18993<br>    A1        2.09440   0.00265   0.00000   0.00969   0.009=
69   2.10408<br>    A2        3.14159   0.01018   0.00000   0.13112   0.131=
12   3.27271<br>    A3        3.14159   0.00000   0.00000   0.00000   0.000=
00   3.14159<br>         Item               Value     Threshold  Converged?=
<br> Maximum Force            0.134986     0.000450     NO <br> RMS     For=
ce            0.059950     0.000300     NO <br> Maximum Displacement     0.=
164913     0.001800     NO <br> RMS     Displacement     0.111408     0.001=
200     NO <br> Predicted change in Energy=3D-1.225354D-02<br> GradGradGrad=
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad<br><br>       =
                   Input orientation:                          <hr> Center =
    Atomic      Atomic             Coordinates (Angstroms)<br> Number     N=
umber       Type             X           Y           Z<hr>      1         2=
6           0        2.658115    8.232499    5.000000<br>      2          8=
           0        4.576263    8.089032    5.000000<br>      3          6 =
          0        5.284531    9.106861    5.000000<br>      4          8  =
         0        6.065132    9.963375    5.000000<hr>                    D=
istance matrix (angstroms):<br>                    1          2          3 =
         4<br>     1  Fe   0.000000<br>     2  O    1.923506   0.000000<br>=
     3  C    2.768135   1.240008   0.000000<br>     4  O    3.821478   2.39=
3719   1.158859   0.000000<br> Stoichiometry    CFeO2<br> Framework group  =
CS[SG(CFeO2)]<br> Deg. of freedom     5<br> Full point group               =
  CS      NOp   2<br> Largest Abelian subgroup         CS      NOp   2<br> =
Largest concise Abelian subgroup C1      NOp   1<br>                       =
  Standard orientation:                         <hr> Center     Atomic     =
 Atomic             Coordinates (Angstroms)<br> Number     Number       Typ=
e             X           Y           Z<hr>      1         26           0  =
     -1.022093   -0.757193   -0.000000<br>      2          8           0   =
     0.000000    0.872286    0.000000<br>      3          6           0    =
    1.239558    0.838897    0.000000<br>      4          8           0     =
   2.392133    0.959419    0.000000<hr> Rotational constants (GHZ):        =
  40.3135828           2.2660782           2.1454781<br> Standard basis: 6-=
31G (6D, 7F)<br> There are    42 symmetry adapted cartesian basis functions=
 of A'  symmetry.<br> There are    14 symmetry adapted cartesian basis func=
tions of A&quot;  symmetry.<br> There are    42 symmetry adapted basis func=
tions of A'  symmetry.<br> There are    14 symmetry adapted basis functions=
 of A&quot;  symmetry.<br>    56 basis functions,   160 primitive gaussians=
,    56 cartesian basis functions<br>    24 alpha electrons       24 beta e=
lectrons<br>       nuclear repulsion energy       172.3989508234 Hartrees.<=
br> NAtoms=3D    4 NActive=3D    4 NUniq=3D    4 SFac=3D 1.00D+00 NAtFMM=3D=
   60 NAOKFM=3DF Big=3DF<br> Integral buffers will be    131072 words long.=
<br> Raffenetti 2 integral format.<br> Two-electron integral symmetry is tu=
rned on.<br> One-electron integrals computed using PRISM.<br> NBasis=3D    =
56 RedAO=3D T EigKep=3D  1.76D-03  NBF=3D    42    14<br> NBsUse=3D    56 1=
.00D-06 EigRej=3D -1.00D+00 NBFU=3D    42    14<br> Initial guess from the =
checkpoint file:  &quot;step_000_DFT.chk&quot;<br> B after Tr=3D     0.0000=
00    0.000000   -0.000000<br>         Rot=3D    0.999288   -0.000000   -0.=
000000   -0.037733 Ang=3D  -4.32 deg.<br> Initial guess orbital symmetries:=
<br>       Occupied  (A') (A') (A') (A') (A&quot;) (A') (A') (A') (A') (A')=
<br>                 (A&quot;) (A') (A') (A') (A') (A') (A&quot;) (A') (A')=
 (A&quot;)<br>                 (A') (A') (A&quot;) (A')<br>       Virtual  =
 (A&quot;) (A') (A&quot;) (A') (A') (A&quot;) (A') (A') (A') (A')<br>      =
           (A&quot;) (A') (A') (A&quot;) (A') (A') (A') (A&quot;) (A') (A')=
<br>                 (A') (A&quot;) (A') (A') (A') (A&quot;) (A') (A&quot;)=
 (A') (A')<br>                 (A') (A')<br> ExpMin=3D 4.11D-02 ExpMax=3D 6=
.11D+04 ExpMxC=3D 9.18D+03 IAcc=3D3 IRadAn=3D         5 AccDes=3D 0.00D+00<=
br> Harris functional with IExCor=3D  402 and IRadAn=3D       5 diagonalize=
d for initial guess.<br> HarFok:  IExCor=3D  402 AccDes=3D 0.00D+00 IRadAn=
=3D         5 IDoV=3D 1 UseB2=3DF ITyADJ=3D14<br> ICtDFT=3D  3500011 ScaDFX=
=3D  1.000000  1.000000  1.000000  1.000000<br> FoFCou: FMM=3DF IPFlag=3D  =
         0 FMFlag=3D      100000 FMFlg1=3D           0<br>         NFxFlg=
=3D           0 DoJE=3DT BraDBF=3DF KetDBF=3DT FulRan=3DT<br>         wScrn=
=3D  0.000000 ICntrl=3D       500 IOpCl=3D  0 I1Cent=3D   200000004 NGrid=
=3D           0<br>         NMat0=3D    1 NMatS0=3D      1 NMatT0=3D    0 N=
MatD0=3D    1 NMtDS0=3D    0 NMtDT0=3D    0<br> Petite list used in FoFCou.=
<br> Keep R1 ints in memory in symmetry-blocked form, NReq=3D2159799.<br> R=
equested convergence on RMS density matrix=3D1.00D-08 within 128 cycles.<br=
> Requested convergence on MAX density matrix=3D1.00D-06.<br> Requested con=
vergence on             energy=3D1.00D-06.<br> No special actions if energy=
 rises.<br> SCF Done:  E(RB3LYP) =3D  -1451.86533909     A.U. after   18 cy=
cles<br>            NFock=3D 18  Conv=3D0.23D-08     -V/T=3D 2.0018<br> Cal=
ling FoFJK, ICntrl=3D      2127 FMM=3DF ISym2X=3D1 I1Cent=3D 0 IOpClX=3D 0 =
NMat=3D1 NMatS=3D1 NMatT=3D0.<br> ***** Axes restored to original set *****=
<hr> Center     Atomic                   Forces (Hartrees/Bohr)<br> Number =
    Number              X              Y              Z<hr>      1       26=
          -0.021775369    0.002114287    0.000000000<br>      2        8   =
        0.036955110    0.014737157    0.000000000<br>      3        6      =
    -0.039695691   -0.040384091    0.000000000<br>      4        8         =
  0.024515951    0.023532647   -0.000000000<hr> Cartesian Forces:  Max     =
0.040384091 RMS     0.023135364<br><br> GradGradGradGradGradGradGradGradGra=
dGradGradGradGradGradGradGradGradGrad<br> Berny optimization.<br> Using GED=
IIS/GDIIS optimizer.<br> FormGI is forming the generalized inverse of G fro=
m B-inverse, IUseBI=3D4.<br> Internal  Forces:  Max     0.033908365 RMS    =
 0.018980685<br> Search for a local minimum.<br> Step number   2 out of a m=
aximum of   20<br> All quantities printed in internal units (Hartrees-Bohrs=
-Radians)<br> Mixed Optimization -- RFO/linear search<br> Update second der=
ivatives using D2CorX and points    1    2<br> DE=3D -1.54D-02 DEPred=3D-1.=
23D-02 R=3D 1.26D+00<br> TightC=3DF SS=3D  1.41D+00  RLast=3D 2.52D-01 DXNe=
w=3D 5.0454D-01 7.5596D-01<br> Trust test=3D 1.26D+00 RLast=3D 2.52D-01 DXM=
axT set to 5.05D-01<br> The second derivative matrix:<br>                  =
        R1        R2        R3        A1        A2<br>           R1        =
   0.18668<br>           R2           0.04604   0.76870<br>           R3   =
       -0.08608   0.12904   1.50110<br>           A1           0.00316   0.=
00128   0.01538   0.25104<br>           A2          -0.00501   0.00702  -0.=
00784   0.00077   0.05407<br>           A3           0.00000  -0.00000   0.=
00000   0.00000   0.00000<br>                          A3<br>           A3 =
          0.05456<br> ITU=3D  1  0<br> Use linear search instead of GDIIS.<=
br>     Eigenvalues ---    0.05364   0.05456   0.17607   0.25109   0.75296<=
br>     Eigenvalues ---    1.52783<br> RFO step:  Lambda=3D-2.40357398D-03 =
EMin=3D 5.36398691D-02<br> Quartic linear search produced a step of  0.7443=
3.<br> Iteration  1 RMS(Cart)=3D  0.12055350 RMS(Int)=3D  0.00970928<br> It=
eration  2 RMS(Cart)=3D  0.01171440 RMS(Int)=3D  0.00007671<br> Iteration  =
3 RMS(Cart)=3D  0.00008339 RMS(Int)=3D  0.00000000<br> Iteration  4 RMS(Car=
t)=3D  0.00000000 RMS(Int)=3D  0.00000000<br> ClnCor:  largest displacement=
 from symmetrization is 4.24D-12 for atom     3.<br> Variable       Old X  =
  -DE/DX   Delta X   Delta X   Delta X     New X<br>                       =
          (Linear)    (Quad)   (Total)<br>    R1        3.63490   0.02187  =
 0.14559   0.04745   0.19304   3.82794<br>    R2        2.34327  -0.02250  =
-0.02587  -0.02538  -0.05125   2.29202<br>    R3        2.18993   0.03391  =
 0.06113  -0.01980   0.04133   2.23126<br>    A1        2.10408  -0.00172  =
 0.00721  -0.01780  -0.01059   2.09349<br>    A2        3.27271   0.00495  =
 0.09759   0.11009   0.20769   3.48040<br>    A3        3.14159   0.00000  =
 0.00000   0.00000   0.00000   3.14159<br>         Item               Value=
     Threshold  Converged?<br> Maximum Force            0.033908     0.0004=
50     NO <br> RMS     Force            0.018981     0.000300     NO <br> M=
aximum Displacement     0.157853     0.001800     NO <br> RMS     Displacem=
ent     0.126480     0.001200     NO <br> Predicted change in Energy=3D-2.6=
44271D-03<br> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradG=
radGradGrad<br><br>                          Input orientation:            =
              <hr> Center     Atomic      Atomic             Coordinates (A=
ngstroms)<br> Number     Number       Type             X           Y       =
    Z<hr>      1         26           0        2.586226    8.170844    5.00=
0000<br>      2          8           0        4.611490    8.130764    5.000=
000<br>      3          6           0        5.237660    9.169515    5.0000=
00<br>      4          8           0        6.148665    9.920644    5.00000=
0<hr>                    Distance matrix (angstroms):<br>                  =
  1          2          3          4<br>     1  Fe   0.000000<br>     2  O =
   2.025661   0.000000<br>     3  C    2.833275   1.212885   0.000000<br>  =
   4  O    3.968976   2.359359   1.180730   0.000000<br> Stoichiometry    C=
FeO2<br> Framework group  CS[SG(CFeO2)]<br> Deg. of freedom     5<br> Full =
point group                 CS      NOp   2<br> Largest Abelian subgroup   =
      CS      NOp   2<br> Largest concise Abelian subgroup C1      NOp   1<=
br>                         Standard orientation:                         <=
hr> Center     Atomic      Atomic             Coordinates (Angstroms)<br> N=
umber     Number       Type             X           Y           Z<hr>      =
1         26           0       -0.994550   -0.879340   -0.000000<br>      2=
          8           0       -0.000000    0.885361    0.000000<br>      3 =
         6           0        1.212831    0.896868    0.000000<br>      4  =
        8           0        2.322666    1.299844    0.000000<hr> Rotationa=
l constants (GHZ):          47.4271405           2.0987230           2.0097=
869<br> Standard basis: 6-31G (6D, 7F)<br> There are    42 symmetry adapted=
 cartesian basis functions of A'  symmetry.<br> There are    14 symmetry ad=
apted cartesian basis functions of A&quot;  symmetry.<br> There are    42 s=
ymmetry adapted basis functions of A'  symmetry.<br> There are    14 symmet=
ry adapted basis functions of A&quot;  symmetry.<br>    56 basis functions,=
   160 primitive gaussians,    56 cartesian basis functions<br>    24 alpha=
 electrons       24 beta electrons<br>       nuclear repulsion energy      =
 168.0152669884 Hartrees.<br> NAtoms=3D    4 NActive=3D    4 NUniq=3D    4 =
SFac=3D 1.00D+00 NAtFMM=3D   60 NAOKFM=3DF Big=3DF<br> Integral buffers wil=
l be    131072 words long.<br> Raffenetti 2 integral format.<br> Two-electr=
on integral symmetry is turned on.<br> One-electron integrals computed usin=
g PRISM.<br> NBasis=3D    56 RedAO=3D T EigKep=3D  1.76D-03  NBF=3D    42  =
  14<br> NBsUse=3D    56 1.00D-06 EigRej=3D -1.00D+00 NBFU=3D    42    14<b=
r> Initial guess from the checkpoint file:  &quot;step_000_DFT.chk&quot;<br=
> B after Tr=3D     0.000000   -0.000000   -0.000000<br>         Rot=3D    =
0.998838   -0.000000   -0.000000   -0.048193 Ang=3D  -5.52 deg.<br> Initial=
 guess orbital symmetries:<br>       Occupied  (A') (A') (A') (A') (A&quot;=
) (A') (A') (A') (A') (A')<br>                 (A&quot;) (A') (A') (A') (A'=
) (A') (A&quot;) (A') (A') (A&quot;)<br>                 (A') (A') (A&quot;=
) (A')<br>       Virtual   (A') (A&quot;) (A') (A&quot;) (A') (A&quot;) (A'=
) (A') (A') (A')<br>                 (A&quot;) (A') (A') (A&quot;) (A') (A'=
) (A') (A&quot;) (A') (A')<br>                 (A') (A&quot;) (A') (A') (A'=
) (A&quot;) (A') (A&quot;) (A') (A')<br>                 (A') (A')<br> ExpM=
in=3D 4.11D-02 ExpMax=3D 6.11D+04 ExpMxC=3D 9.18D+03 IAcc=3D3 IRadAn=3D    =
     5 AccDes=3D 0.00D+00<br> Harris functional with IExCor=3D  402 and IRa=
dAn=3D       5 diagonalized for initial guess.<br> HarFok:  IExCor=3D  402 =
AccDes=3D 0.00D+00 IRadAn=3D         5 IDoV=3D 1 UseB2=3DF ITyADJ=3D14<br> =
ICtDFT=3D  3500011 ScaDFX=3D  1.000000  1.000000  1.000000  1.000000<br> Fo=
FCou: FMM=3DF IPFlag=3D           0 FMFlag=3D      100000 FMFlg1=3D        =
   0<br>         NFxFlg=3D           0 DoJE=3DT BraDBF=3DF KetDBF=3DT FulRa=
n=3DT<br>         wScrn=3D  0.000000 ICntrl=3D       500 IOpCl=3D  0 I1Cent=
=3D   200000004 NGrid=3D           0<br>         NMat0=3D    1 NMatS0=3D   =
   1 NMatT0=3D    0 NMatD0=3D    1 NMtDS0=3D    0 NMtDT0=3D    0<br> Petite=
 list used in FoFCou.<br> Keep R1 ints in memory in symmetry-blocked form, =
NReq=3D2159799.<br> Requested convergence on RMS density matrix=3D1.00D-08 =
within 128 cycles.<br> Requested convergence on MAX density matrix=3D1.00D-=
06.<br> Requested convergence on             energy=3D1.00D-06.<br> No spec=
ial actions if energy rises.<br> SCF Done:  E(RB3LYP) =3D  -1451.86779894  =
   A.U. after   19 cycles<br>            NFock=3D 19  Conv=3D0.32D-08     -=
V/T=3D 2.0018<br> Calling FoFJK, ICntrl=3D      2127 FMM=3DF ISym2X=3D1 I1C=
ent=3D 0 IOpClX=3D 0 NMat=3D1 NMatS=3D1 NMatT=3D0.<br> ***** Axes restored =
to original set *****<hr> Center     Atomic                   Forces (Hartr=
ees/Bohr)<br> Number     Number              X              Y              =
Z<hr>      1       26          -0.002475531    0.002170910    0.000000000<b=
r>      2        8          -0.009275511   -0.015400826    0.000000000<br> =
     3        6           0.012873515    0.005174131    0.000000000<br>    =
  4        8          -0.001122473    0.008055785   -0.000000000<hr> Cartes=
ian Forces:  Max     0.015400826 RMS     0.007028017<br><br> GradGradGradGr=
adGradGradGradGradGradGradGradGradGradGradGradGradGradGrad<br> Berny optimi=
zation.<br> Using GEDIIS/GDIIS optimizer.<br> FormGI is forming the general=
ized inverse of G from B-inverse, IUseBI=3D4.<br> Internal  Forces:  Max   =
  0.017401591 RMS     0.010265616<br> Search for a local minimum.<br> Step =
number   3 out of a maximum of   20<br> All quantities printed in internal =
units (Hartrees-Bohrs-Radians)<br> Mixed Optimization -- RFO/linear search<=
br> Update second derivatives using D2CorX and points    1    2    3<br> DE=
=3D -2.46D-03 DEPred=3D-2.64D-03 R=3D 9.30D-01<br> TightC=3DF SS=3D  1.41D+=
00  RLast=3D 2.91D-01 DXNew=3D 8.4853D-01 8.7386D-01<br> Trust test=3D 9.30=
D-01 RLast=3D 2.91D-01 DXMaxT set to 8.49D-01<br> The second derivative mat=
rix:<br>                          R1        R2        R3        A1        A=
2<br>           R1           0.14042<br>           R2           0.04009   0=
.84593<br>           R3          -0.15330   0.08559   1.42002<br>          =
 A1           0.01583  -0.02335   0.04566   0.25643<br>           A2       =
    0.00387  -0.03883   0.02611   0.01417   0.08070<br>           A3       =
    0.00000  -0.00000   0.00000   0.00000   0.00000<br>                    =
      A3<br>           A3           0.05456<br> ITU=3D  1  1  0<br> Use lin=
ear search instead of GDIIS.<br>     Eigenvalues ---    0.05456   0.07570  =
 0.11658   0.25847   0.84223<br>     Eigenvalues ---    1.45052<br> RFO ste=
p:  Lambda=3D-2.28883397D-03 EMin=3D 5.45649275D-02<br> Quartic linear sear=
ch produced a step of -0.27572.<br> Iteration  1 RMS(Cart)=3D  0.11082651 R=
MS(Int)=3D  0.00968836<br> Iteration  2 RMS(Cart)=3D  0.01008655 RMS(Int)=
=3D  0.00002336<br> Iteration  3 RMS(Cart)=3D  0.00002996 RMS(Int)=3D  0.00=
000000<br> Iteration  4 RMS(Cart)=3D  0.00000000 RMS(Int)=3D  0.00000000<br=
> ClnCor:  largest displacement from symmetrization is 3.37D-09 for atom   =
  3.<br> Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     N=
ew X<br>                                 (Linear)    (Quad)   (Total)<br>  =
  R1        3.82794   0.00252  -0.05323   0.09099   0.03776   3.86570<br>  =
  R2        2.29202   0.01740   0.01413  -0.00542   0.00871   2.30074<br>  =
  R3        2.23126   0.00426  -0.01140   0.02206   0.01067   2.24192<br>  =
  A1        2.09349  -0.00809   0.00292  -0.02802  -0.02510   2.06839<br>  =
  A2        3.48040  -0.01548  -0.05726  -0.11944  -0.17670   3.30370<br>  =
  A3        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159<br>  =
       Item               Value     Threshold  Converged?<br> Maximum Force=
            0.017402     0.000450     NO <br> RMS     Force            0.01=
0266     0.000300     NO <br> Maximum Displacement     0.128723     0.00180=
0     NO <br> RMS     Displacement     0.114165     0.001200     NO <br> Pr=
edicted change in Energy=3D-1.691720D-03<br> GradGradGradGradGradGradGradGr=
adGradGradGradGradGradGradGradGradGradGrad<br><br>                         =
 Input orientation:                          <hr> Center     Atomic      At=
omic             Coordinates (Angstroms)<br> Number     Number       Type  =
           X           Y           Z<hr>      1         26           0     =
   2.587635    8.230504    5.000000<br>      2          8           0      =
  4.627577    8.077882    5.000000<br>      3          6           0       =
 5.286906    9.101397    5.000000<br>      4          8           0        =
6.081924    9.981983    5.000000<hr>                    Distance matrix (an=
gstroms):<br>                    1          2          3          4<br>    =
 1  Fe   0.000000<br>     2  O    2.045643   0.000000<br>     3  C    2.836=
286   1.217497   0.000000<br>     4  O    3.908674   2.395981   1.186375   =
0.000000<br> Stoichiometry    CFeO2<br> Framework group  CS[SG(CFeO2)]<br> =
Deg. of freedom     5<br> Full point group                 CS      NOp   2<=
br> Largest Abelian subgroup         CS      NOp   2<br> Largest concise Ab=
elian subgroup C1      NOp   1<br>                         Standard orienta=
tion:                         <hr> Center     Atomic      Atomic           =
  Coordinates (Angstroms)<br> Number     Number       Type             X   =
        Y           Z<hr></pre>
</blockquote>
</div>
</div>
</div>
</div>
</body>
</html>

--_000_SEYPR06MB5514F2DD389718DA493D9B70C1AD9SEYPR06MB5514apcp_--


From owner-chemistry@ccl.net Wed Mar  1 06:56:00 2023
From: "David Shobe shobedavid]^[gmail.com" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL:G: Help with DFT convergence failure for Fe2CO2 in Gaussian software
Message-Id: <-54858-230301065424-26162-KrRDYl1VhH9mVxORfgCCLg*server.ccl.net>
X-Original-From: David Shobe <shobedavid!^!gmail.com>
Content-Type: multipart/alternative; boundary="000000000000b2a95205f5d55eef"
Date: Wed, 1 Mar 2023 05:53:57 -0600
MIME-Version: 1.0


Sent to CCL by: David Shobe [shobedavid:-:gmail.com]
--000000000000b2a95205f5d55eef
Content-Type: text/plain; charset="UTF-8"

Dear Cheng Fei Phung --

Isolated Fe^2+ is a quintuplet in the ground state. The coordination with
the CO2 molecule may change it to a different electronic state, most likely
to a triplet.

The charge and multiplicity are specified by replacing the "0 1" line with
"2 5" for the quintuplet or "2 3" for the triplet. The "++" in GaussView is
a red herring (if you don't know this expression, it refers to a misleading
clue), as the "++" refers to diffuse functions in the basis set.

Good luck! Calculations of transition metals are difficult. I should warn
you that even if you get a converged SCF, it might not be the correct
electronic state. Take a look at the manual under the keywords SCF and
stable for more information.


--David Shobe

On Wed, Mar 1, 2023, 2:48 AM Cheng Fei Phung feiphung-*-hotmail.com <
owner-chemistry]~[ccl.net> wrote:

> Hi,
>
> Since my messages contains the image and is longer than a limit for
> general distribution,
> the CCL Admin saved my message under
> http://www.ccl.net/large_message/2023-02-28-LongMessage.html
> so please open this link to read my response
>
> Note that I am doing Fe2+ ferrous ion for MOF carbon capture
>
>
> What do you guys think about the following xtb result from
> https://calcus.cloud/ ?
>
> *step_000_DFT.Geometrical_Optimisation_Result.xyz
> <http://step_000_DFT.Geometrical_Optimisation_Result.xyz> : *
>
> 4
>  energy: -13.349149310898 gnorm: 0.000502022323 xtb: 6.5.1 (579679a)
> Fe           2.73292919494009        7.81690557181600
>  4.99999999991402
> O            4.23822629938734        8.62616541285678
>  4.99975863372067
> C            5.28034049639189        9.19333556707946
>  5.00051367720569
> O            6.33254571928068        9.75535975824776
>  4.99972768915961
>
>
> Regards,
> Cheng Fei  Phung
>
> ------------------------------
> *From:* owner-chemistry+feiphung==hotmail.com_-_ccl.net
> <owner-chemistry+feiphung==hotmail.com_-_ccl.net> on behalf of Igors
> Mihailovs igorsm_._cfi.lu.lv <owner-chemistry_-_ccl.net>
> *Sent:* Sunday, February 26, 2023 10:50 PM
> *To:* Phung, Cheng Fei <feiphung_-_hotmail.com>
> *Subject:* CCL:G: Re: CCL:G: Help with DFT convergence failure for Fe2CO2
> in Gaussian software
>
> Dear Cheng Fei  Phung,
>
> I would use something like MN15 or MN15L, and a basis set with at least
> some polarization (6-311G(d,p), for example). Especially if I had to
> perform something like a token computation in order to get someone's
> experimental results published.
>
> Trying to converge B3LYP for a transition metal compound may take more
> time than the options described above...
>
> Best regards,
> Igors Mihailovs
> former employee at ISSP UL
>
>
> On February 25, 2023 12:09:02 PM GMT+02:00, "Cheng Fei Phung feiphung=-=
> hotmail.com" <owner-chemistry^-^ccl.net> wrote:
>
>
> Sent to CCL by: "Cheng Fei  Phung" [feiphung{:}hotmail.com]
> With the following gaussian16 gjf input file, I got some convergence failure issues.
>
> Could anyone help ?
>
>
> Gaussian input gjf file
>
> ```
> %chk=step_000_DFT.chk
> # opt b3lyp/6-31g geom=connectivity
>
> Fe2CO2_OPT
>
> 0 1
>  Fe                 2.74538330    8.28679554    5.00000000
>  O                  4.55208397    8.06717607    5.00000000
>  C                  5.30819317    9.07309328    5.00000000
>  O                  5.97838127    9.96470142    5.00000000
>
>  1 2 1.0
>  2 3 2.0
>  3 4 3.0
>  4
> ```
>
>
> Gaussian log file
>
> ```
>  %chk=step_000_DFT.chk
> ------------------------------
>  # opt b3lyp/6-31g geom=connectivity
> ------------------------------
>  1/18=20,19=15,26=3,38=1,57=2/1,3;
>  2/9=110,12=2,17=6,18=5,40=1/2;
>  3/5=1,6=6,11=2,25=1,30=1,71=1,74=-5/1,2,3;
>  4//1;
>  5/5=2,38=5/2;
>  6/7=2,8=2,9=2,10=2,28=1/1;
>  7//1,2,3,16;
>  1/18=20,19=15,26=3/3(2);
>  2/9=110/2;
>  99//99;
>  2/9=110/2;
>  3/5=1,6=6,11=2,25=1,30=1,71=1,74=-5/1,2,3;
>  4/5=5,16=3,69=1/1;
>  5/5=2,38=5/2;
>  7//1,2,3,16;
>  1/18=20,19=15,26=3/3(-5);
>  2/9=110/2;
>  6/7=2,8=2,9=2,10=2,19=2,28=1/1;
>  99/9=1/99;
> ------------------------------
>  Fe2CO2_OPT
> ------------------------------
>  Symbolic Z-matrix:
>  Charge =  0 Multiplicity = 1
>  Fe                    2.74538   8.2868    5.
>  O                     4.55208   8.06718   5.
>  C                     5.30819   9.07309   5.
>  O                     5.97838   9.9647    5.
>
>
>  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
>  Berny optimization.
>  Initialization pass.
> ------------------------------
>                            !    Initial Parameters    !
>                            ! (Angstroms and Degrees)  !
>  --------------------------                            --------------------------
>  ! Name  Definition              Value          Derivative Info.                !
> ------------------------------
>  ! R1    R(1,2)                  1.82           estimate D2E/DX2                !
>  ! R2    R(2,3)                  1.2584         estimate D2E/DX2                !
>  ! R3    R(3,4)                  1.1154         estimate D2E/DX2                !
>  ! A1    A(1,2,3)              120.0            estimate D2E/DX2                !
>  ! A2    L(2,3,4,1,-1)         180.0            estimate D2E/DX2                !
>  ! A3    L(2,3,4,1,-2)         180.0            estimate D2E/DX2                !
> ------------------------------
>  Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
>  Number of steps in this run=     20 maximum allowed number of steps=    100.
>  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
>
>                           Input orientation:
> ------------------------------
>  Center     Atomic      Atomic             Coordinates (Angstroms)
>  Number     Number       Type             X           Y           Z
> ------------------------------
>       1         26           0        2.745383    8.286796    5.000000
>       2          8           0        4.552084    8.067176    5.000000
>       3          6           0        5.308193    9.073093    5.000000
>       4          8           0        5.978381    9.964701    5.000000
> ------------------------------
>                     Distance matrix (angstroms):
>                     1          2          3          4
>      1  Fe   0.000000
>      2  O    1.820000   0.000000
>      3  C    2.680720   1.258400   0.000000
>      4  O    3.642478   2.373800   1.115400   0.000000
>  Stoichiometry    CFeO2
>  Framework group  CS[SG(CFeO2)]
>  Deg. of freedom     5
>  Full point group                 CS      NOp   2
>  Largest Abelian subgroup         CS      NOp   2
>  Largest concise Abelian subgroup C1      NOp   1
>                          Standard orientation:
> ------------------------------
>  Center     Atomic      Atomic             Coordinates (Angstroms)
>  Number     Number       Type             X           Y           Z
> ------------------------------
>       1         26           0       -1.018287   -0.652610   -0.000000
>       2          8           0       -0.000000    0.855864    0.000000
>       3          6           0        1.255302    0.767619    0.000000
>       4          8           0        2.367956    0.689403    0.000000
> ------------------------------
>  Rotational constants (GHZ):          37.1744583           2.4897380           2.3334561
>  Standard basis: 6-31G (6D, 7F)
>  There are    42 symmetry adapted cartesian basis functions of A'  symmetry.
>  There are    14 symmetry adapted cartesian basis functions of A"  symmetry.
>  There are    42 symmetry adapted basis functions of A'  symmetry.
>  There are    14 symmetry adapted basis functions of A"  symmetry.
>     56 basis functions,   160 primitive gaussians,    56 cartesian basis functions
>     24 alpha electrons       24 beta electrons
>        nuclear repulsion energy       178.7145642873 Hartrees.
>  NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
>  Integral buffers will be    131072 words long.
>  Raffenetti 2 integral format.
>  Two-electron integral symmetry is turned on.
>  One-electron integrals computed using PRISM.
>  NBasis=    56 RedAO= T EigKep=  1.76D-03  NBF=    42    14
>  NBsUse=    56 1.00D-06 EigRej= -1.00D+00 NBFU=    42    14
>  ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
>  Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
>  HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
>  ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
>  FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
>          NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
>          wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
>          NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
>  Petite list used in FoFCou.
>  Initial guess orbital symmetries:
>        Occupied  (A') (A') (A') (A') (A") (A') (A') (A') (A') (A')
>                  (A') (A") (A') (A') (A') (A') (A') (A") (A') (A")
>                  (A') (A') (A") (A')
>        Virtual   (A") (A') (A') (A") (A') (A") (A') (A') (A') (A')
>                  (A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
>                  (A') (A") (A') (A') (A') (A") (A") (A') (A') (A')
>                  (A') (A')
>  The electronic state of the initial guess is 1-A'.
>  Keep R1 ints in memory in symmetry-blocked form, NReq=2159799.
>  Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
>  Requested convergence on MAX density matrix=1.00D-06.
>  Requested convergence on             energy=1.00D-06.
>  No special actions if energy rises.
>  EnCoef did     3 forward-backward iterations
>  EnCoef did   100 forward-backward iterations
>  EnCoef did     2 forward-backward iterations
>  EnCoef did     2 forward-backward iterations
>  SCF Done:  E(RB3LYP) =  -1451.84990065     A.U. after   22 cycles
>             NFock= 22  Conv=0.66D-08     -V/T= 2.0016
>
>  **********************************************************************
>
>             Population analysis using the SCF Density.
>
>  **********************************************************************
>
>  Orbital symmetries:
>        Occupied  (A') (A') (A') (A') (A") (A') (A') (A') (A') (A')
>                  (A") (A') (A') (A') (A') (A') (A") (A') (A') (A")
>                  (A') (A') (A") (A')
>        Virtual   (A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
>                  (A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
>                  (A') (A") (A') (A') (A') (A") (A') (A") (A') (A')
>                  (A') (A')
>  The electronic state is 1-A'.
>  Alpha  occ. eigenvalues -- -256.04016 -29.99951 -25.87326 -25.85859 -25.85805
>  Alpha  occ. eigenvalues --  -19.31120 -19.28742 -10.45249  -3.41064  -2.20510
>  Alpha  occ. eigenvalues --   -2.17421  -2.16694  -1.26882  -1.17261  -0.64217
>  Alpha  occ. eigenvalues --   -0.58881  -0.57965  -0.57594  -0.44473  -0.43175
>  Alpha  occ. eigenvalues --   -0.22416  -0.22137  -0.20382  -0.15336
>  Alpha virt. eigenvalues --   -0.07558  -0.07420  -0.03518  -0.03067  -0.02764
>  Alpha virt. eigenvalues --   -0.00807   0.00082   0.10567   0.12952   0.29804
>  Alpha virt. eigenvalues --    0.31948   0.36712   0.41870   0.45104   0.54770
>  Alpha virt. eigenvalues --    0.63606   0.74556   0.85137   0.88355   0.92857
>  Alpha virt. eigenvalues --    0.96917   1.00808   1.01595   1.25495   1.50958
>  Alpha virt. eigenvalues --    1.51252   1.55992   1.59723   1.70732   1.86833
>  Alpha virt. eigenvalues --    2.01356  20.37339
>           Condensed to atoms (all electrons):
>                1          2          3          4
>      1  Fe  26.065938  -0.058002   0.083106  -0.030239
>      2  O   -0.058002   8.304619   0.168196   0.010116
>      3  C    0.083106   0.168196   4.724609   0.417125
>      4  O   -0.030239   0.010116   0.417125   7.724230
>  Mulliken charges:
>                1
>      1  Fe  -0.060803
>      2  O   -0.424929
>      3  C    0.606964
>      4  O   -0.121232
>  Sum of Mulliken charges =  -0.00000
>  Mulliken charges with hydrogens summed into heavy atoms:
>                1
>      1  Fe  -0.060803
>      2  O   -0.424929
>      3  C    0.606964
>      4  O   -0.121232
>  Electronic spatial extent (au):  <R**2>=            453.0609
>  Charge=             -0.0000 electrons
>  Dipole moment (field-independent basis, Debye):
>     X=              1.6708    Y=              1.8514    Z=             -0.0000  Tot=              2.4938
>  Quadrupole moment (field-independent basis, Debye-Ang):
>    XX=            -35.0872   YY=            -34.7815   ZZ=            -32.5686
>    XY=              0.8912   XZ=              0.0000   YZ=              0.0000
>  Traceless Quadrupole moment (field-independent basis, Debye-Ang):
>    XX=             -0.9415   YY=             -0.6357   ZZ=              1.5772
>    XY=              0.8912   XZ=              0.0000   YZ=              0.0000
>  Octapole moment (field-independent basis, Debye-Ang**2):
>   XXX=             -8.4875  YYY=              8.6001  ZZZ=             -0.0000  XYY=              3.5470
>   XXY=              1.7153  XXZ=              0.0000  XZZ=              0.7336  YZZ=              1.9407
>   YYZ=             -0.0000  XYZ=             -0.0000
>  Hexadecapole moment (field-independent basis, Debye-Ang**3):
>  XXXX=           -415.5041 YYYY=           -171.1039 ZZZZ=            -55.1637 XXXY=            -84.4690
>  XXXZ=              0.0000 YYYX=            -75.7822 YYYZ=              0.0000 ZZZX=              0.0000
>  ZZZY=              0.0000 XXYY=            -90.7121 XXZZ=            -70.9019 YYZZ=            -36.9432
>  XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=            -24.7602
>  N-N= 1.787145642873D+02 E-N=-3.807626875025D+03  KE= 1.449497603530D+03
>  Symmetry A'   KE= 1.287179877057D+03
>  Symmetry A"   KE= 1.623177264732D+02
>  Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
>  ***** Axes restored to original set *****
> ------------------------------
>  Center     Atomic                   Forces (Hartrees/Bohr)
>  Number     Number              X              Y              Z
> ------------------------------
>       1       26          -0.048820174    0.005157682    0.000000000
>       2        8           0.068584660    0.015861998    0.000000000
>       3        6          -0.104728901   -0.126023309    0.000000000
>       4        8           0.084964415    0.105003629   -0.000000000
> ------------------------------
>  Cartesian Forces:  Max     0.126023309 RMS     0.066118707
>
>  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
>  Berny optimization.
>  FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
>  Internal  Forces:  Max     0.134986320 RMS     0.059949734
>  Search for a local minimum.
>  Step number   1 out of a maximum of   20
>  All quantities printed in internal units (Hartrees-Bohrs-Radians)
>  Mixed Optimization -- RFO/linear search
>  Second derivative matrix not updated -- first step.
>  The second derivative matrix:
>                           R1        R2        R3        A1        A2
>            R1           0.22791
>            R2           0.00000   0.80209
>            R3           0.00000   0.00000   1.62060
>            A1           0.00000   0.00000   0.00000   0.25000
>            A2           0.00000   0.00000   0.00000   0.00000   0.05456
>            A3           0.00000   0.00000   0.00000   0.00000   0.00000
>                           A3
>            A3           0.05456
>  ITU=  0
>      Eigenvalues ---    0.05456   0.05456   0.22791   0.25000   0.80209
>      Eigenvalues ---    1.62060
>  RFO step:  Lambda=-2.30438557D-02 EMin= 5.45649275D-02
>  Linear search not attempted -- first point.
>  Iteration  1 RMS(Cart)=  0.10911805 RMS(Int)=  0.00403264
>  Iteration  2 RMS(Cart)=  0.00524126 RMS(Int)=  0.00001569
>  Iteration  3 RMS(Cart)=  0.00001737 RMS(Int)=  0.00000000
>  Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
>  ClnCor:  largest displacement from symmetrization is 2.67D-10 for atom     3.
>  Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
>                                  (Linear)    (Quad)   (Total)
>     R1        3.43930   0.04909   0.00000   0.19560   0.19560   3.63490
>     R2        2.37803  -0.02868   0.00000  -0.03476  -0.03476   2.34327
>     R3        2.10780   0.13499   0.00000   0.08213   0.08213   2.18993
>     A1        2.09440   0.00265   0.00000   0.00969   0.00969   2.10408
>     A2        3.14159   0.01018   0.00000   0.13112   0.13112   3.27271
>     A3        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
>          Item               Value     Threshold  Converged?
>  Maximum Force            0.134986     0.000450     NO
>  RMS     Force            0.059950     0.000300     NO
>  Maximum Displacement     0.164913     0.001800     NO
>  RMS     Displacement     0.111408     0.001200     NO
>  Predicted change in Energy=-1.225354D-02
>  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
>
>                           Input orientation:
> ------------------------------
>  Center     Atomic      Atomic             Coordinates (Angstroms)
>  Number     Number       Type             X           Y           Z
> ------------------------------
>       1         26           0        2.658115    8.232499    5.000000
>       2          8           0        4.576263    8.089032    5.000000
>       3          6           0        5.284531    9.106861    5.000000
>       4          8           0        6.065132    9.963375    5.000000
> ------------------------------
>                     Distance matrix (angstroms):
>                     1          2          3          4
>      1  Fe   0.000000
>      2  O    1.923506   0.000000
>      3  C    2.768135   1.240008   0.000000
>      4  O    3.821478   2.393719   1.158859   0.000000
>  Stoichiometry    CFeO2
>  Framework group  CS[SG(CFeO2)]
>  Deg. of freedom     5
>  Full point group                 CS      NOp   2
>  Largest Abelian subgroup         CS      NOp   2
>  Largest concise Abelian subgroup C1      NOp   1
>                          Standard orientation:
> ------------------------------
>  Center     Atomic      Atomic             Coordinates (Angstroms)
>  Number     Number       Type             X           Y           Z
> ------------------------------
>       1         26           0       -1.022093   -0.757193   -0.000000
>       2          8           0        0.000000    0.872286    0.000000
>       3          6           0        1.239558    0.838897    0.000000
>       4          8           0        2.392133    0.959419    0.000000
> ------------------------------
>  Rotational constants (GHZ):          40.3135828           2.2660782           2.1454781
>  Standard basis: 6-31G (6D, 7F)
>  There are    42 symmetry adapted cartesian basis functions of A'  symmetry.
>  There are    14 symmetry adapted cartesian basis functions of A"  symmetry.
>  There are    42 symmetry adapted basis functions of A'  symmetry.
>  There are    14 symmetry adapted basis functions of A"  symmetry.
>     56 basis functions,   160 primitive gaussians,    56 cartesian basis functions
>     24 alpha electrons       24 beta electrons
>        nuclear repulsion energy       172.3989508234 Hartrees.
>  NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
>  Integral buffers will be    131072 words long.
>  Raffenetti 2 integral format.
>  Two-electron integral symmetry is turned on.
>  One-electron integrals computed using PRISM.
>  NBasis=    56 RedAO= T EigKep=  1.76D-03  NBF=    42    14
>  NBsUse=    56 1.00D-06 EigRej= -1.00D+00 NBFU=    42    14
>  Initial guess from the checkpoint file:  "step_000_DFT.chk"
>  B after Tr=     0.000000    0.000000   -0.000000
>          Rot=    0.999288   -0.000000   -0.000000   -0.037733 Ang=  -4.32 deg.
>  Initial guess orbital symmetries:
>        Occupied  (A') (A') (A') (A') (A") (A') (A') (A') (A') (A')
>                  (A") (A') (A') (A') (A') (A') (A") (A') (A') (A")
>                  (A') (A') (A") (A')
>        Virtual   (A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
>                  (A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
>                  (A') (A") (A') (A') (A') (A") (A') (A") (A') (A')
>                  (A') (A')
>  ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
>  Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
>  HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
>  ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
>  FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
>          NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
>          wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
>          NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
>  Petite list used in FoFCou.
>  Keep R1 ints in memory in symmetry-blocked form, NReq=2159799.
>  Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
>  Requested convergence on MAX density matrix=1.00D-06.
>  Requested convergence on             energy=1.00D-06.
>  No special actions if energy rises.
>  SCF Done:  E(RB3LYP) =  -1451.86533909     A.U. after   18 cycles
>             NFock= 18  Conv=0.23D-08     -V/T= 2.0018
>  Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
>  ***** Axes restored to original set *****
> ------------------------------
>  Center     Atomic                   Forces (Hartrees/Bohr)
>  Number     Number              X              Y              Z
> ------------------------------
>       1       26          -0.021775369    0.002114287    0.000000000
>       2        8           0.036955110    0.014737157    0.000000000
>       3        6          -0.039695691   -0.040384091    0.000000000
>       4        8           0.024515951    0.023532647   -0.000000000
> ------------------------------
>  Cartesian Forces:  Max     0.040384091 RMS     0.023135364
>
>  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
>  Berny optimization.
>  Using GEDIIS/GDIIS optimizer.
>  FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
>  Internal  Forces:  Max     0.033908365 RMS     0.018980685
>  Search for a local minimum.
>  Step number   2 out of a maximum of   20
>  All quantities printed in internal units (Hartrees-Bohrs-Radians)
>  Mixed Optimization -- RFO/linear search
>  Update second derivatives using D2CorX and points    1    2
>  DE= -1.54D-02 DEPred=-1.23D-02 R= 1.26D+00
>  TightC=F SS=  1.41D+00  RLast= 2.52D-01 DXNew= 5.0454D-01 7.5596D-01
>  Trust test= 1.26D+00 RLast= 2.52D-01 DXMaxT set to 5.05D-01
>  The second derivative matrix:
>                           R1        R2        R3        A1        A2
>            R1           0.18668
>            R2           0.04604   0.76870
>            R3          -0.08608   0.12904   1.50110
>            A1           0.00316   0.00128   0.01538   0.25104
>            A2          -0.00501   0.00702  -0.00784   0.00077   0.05407
>            A3           0.00000  -0.00000   0.00000   0.00000   0.00000
>                           A3
>            A3           0.05456
>  ITU=  1  0
>  Use linear search instead of GDIIS.
>      Eigenvalues ---    0.05364   0.05456   0.17607   0.25109   0.75296
>      Eigenvalues ---    1.52783
>  RFO step:  Lambda=-2.40357398D-03 EMin= 5.36398691D-02
>  Quartic linear search produced a step of  0.74433.
>  Iteration  1 RMS(Cart)=  0.12055350 RMS(Int)=  0.00970928
>  Iteration  2 RMS(Cart)=  0.01171440 RMS(Int)=  0.00007671
>  Iteration  3 RMS(Cart)=  0.00008339 RMS(Int)=  0.00000000
>  Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
>  ClnCor:  largest displacement from symmetrization is 4.24D-12 for atom     3.
>  Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
>                                  (Linear)    (Quad)   (Total)
>     R1        3.63490   0.02187   0.14559   0.04745   0.19304   3.82794
>     R2        2.34327  -0.02250  -0.02587  -0.02538  -0.05125   2.29202
>     R3        2.18993   0.03391   0.06113  -0.01980   0.04133   2.23126
>     A1        2.10408  -0.00172   0.00721  -0.01780  -0.01059   2.09349
>     A2        3.27271   0.00495   0.09759   0.11009   0.20769   3.48040
>     A3        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
>          Item               Value     Threshold  Converged?
>  Maximum Force            0.033908     0.000450     NO
>  RMS     Force            0.018981     0.000300     NO
>  Maximum Displacement     0.157853     0.001800     NO
>  RMS     Displacement     0.126480     0.001200     NO
>  Predicted change in Energy=-2.644271D-03
>  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
>
>                           Input orientation:
> ------------------------------
>  Center     Atomic      Atomic             Coordinates (Angstroms)
>  Number     Number       Type             X           Y           Z
> ------------------------------
>       1         26           0        2.586226    8.170844    5.000000
>       2          8           0        4.611490    8.130764    5.000000
>       3          6           0        5.237660    9.169515    5.000000
>       4          8           0        6.148665    9.920644    5.000000
> ------------------------------
>                     Distance matrix (angstroms):
>                     1          2          3          4
>      1  Fe   0.000000
>      2  O    2.025661   0.000000
>      3  C    2.833275   1.212885   0.000000
>      4  O    3.968976   2.359359   1.180730   0.000000
>  Stoichiometry    CFeO2
>  Framework group  CS[SG(CFeO2)]
>  Deg. of freedom     5
>  Full point group                 CS      NOp   2
>  Largest Abelian subgroup         CS      NOp   2
>  Largest concise Abelian subgroup C1      NOp   1
>                          Standard orientation:
> ------------------------------
>  Center     Atomic      Atomic             Coordinates (Angstroms)
>  Number     Number       Type             X           Y           Z
> ------------------------------
>       1         26           0       -0.994550   -0.879340   -0.000000
>       2          8           0       -0.000000    0.885361    0.000000
>       3          6           0        1.212831    0.896868    0.000000
>       4          8           0        2.322666    1.299844    0.000000
> ------------------------------
>  Rotational constants (GHZ):          47.4271405           2.0987230           2.0097869
>  Standard basis: 6-31G (6D, 7F)
>  There are    42 symmetry adapted cartesian basis functions of A'  symmetry.
>  There are    14 symmetry adapted cartesian basis functions of A"  symmetry.
>  There are    42 symmetry adapted basis functions of A'  symmetry.
>  There are    14 symmetry adapted basis functions of A"  symmetry.
>     56 basis functions,   160 primitive gaussians,    56 cartesian basis functions
>     24 alpha electrons       24 beta electrons
>        nuclear repulsion energy       168.0152669884 Hartrees.
>  NAtoms=    4 NActive=    4 NUniq=    4 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
>  Integral buffers will be    131072 words long.
>  Raffenetti 2 integral format.
>  Two-electron integral symmetry is turned on.
>  One-electron integrals computed using PRISM.
>  NBasis=    56 RedAO= T EigKep=  1.76D-03  NBF=    42    14
>  NBsUse=    56 1.00D-06 EigRej= -1.00D+00 NBFU=    42    14
>  Initial guess from the checkpoint file:  "step_000_DFT.chk"
>  B after Tr=     0.000000   -0.000000   -0.000000
>          Rot=    0.998838   -0.000000   -0.000000   -0.048193 Ang=  -5.52 deg.
>  Initial guess orbital symmetries:
>        Occupied  (A') (A') (A') (A') (A") (A') (A') (A') (A') (A')
>                  (A") (A') (A') (A') (A') (A') (A") (A') (A') (A")
>                  (A') (A') (A") (A')
>        Virtual   (A') (A") (A') (A") (A') (A") (A') (A') (A') (A')
>                  (A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
>                  (A') (A") (A') (A') (A') (A") (A') (A") (A') (A')
>                  (A') (A')
>  ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
>  Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
>  HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
>  ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
>  FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
>          NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
>          wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
>          NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
>  Petite list used in FoFCou.
>  Keep R1 ints in memory in symmetry-blocked form, NReq=2159799.
>  Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
>  Requested convergence on MAX density matrix=1.00D-06.
>  Requested convergence on             energy=1.00D-06.
>  No special actions if energy rises.
>  SCF Done:  E(RB3LYP) =  -1451.86779894     A.U. after   19 cycles
>             NFock= 19  Conv=0.32D-08     -V/T= 2.0018
>  Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
>  ***** Axes restored to original set *****
> ------------------------------
>  Center     Atomic                   Forces (Hartrees/Bohr)
>  Number     Number              X              Y              Z
> ------------------------------
>       1       26          -0.002475531    0.002170910    0.000000000
>       2        8          -0.009275511   -0.015400826    0.000000000
>       3        6           0.012873515    0.005174131    0.000000000
>       4        8          -0.001122473    0.008055785   -0.000000000
> ------------------------------
>  Cartesian Forces:  Max     0.015400826 RMS     0.007028017
>
>  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
>  Berny optimization.
>  Using GEDIIS/GDIIS optimizer.
>  FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
>  Internal  Forces:  Max     0.017401591 RMS     0.010265616
>  Search for a local minimum.
>  Step number   3 out of a maximum of   20
>  All quantities printed in internal units (Hartrees-Bohrs-Radians)
>  Mixed Optimization -- RFO/linear search
>  Update second derivatives using D2CorX and points    1    2    3
>  DE= -2.46D-03 DEPred=-2.64D-03 R= 9.30D-01
>  TightC=F SS=  1.41D+00  RLast= 2.91D-01 DXNew= 8.4853D-01 8.7386D-01
>  Trust test= 9.30D-01 RLast= 2.91D-01 DXMaxT set to 8.49D-01
>  The second derivative matrix:
>                           R1        R2        R3        A1        A2
>            R1           0.14042
>            R2           0.04009   0.84593
>            R3          -0.15330   0.08559   1.42002
>            A1           0.01583  -0.02335   0.04566   0.25643
>            A2           0.00387  -0.03883   0.02611   0.01417   0.08070
>            A3           0.00000  -0.00000   0.00000   0.00000   0.00000
>                           A3
>            A3           0.05456
>  ITU=  1  1  0
>  Use linear search instead of GDIIS.
>      Eigenvalues ---    0.05456   0.07570   0.11658   0.25847   0.84223
>      Eigenvalues ---    1.45052
>  RFO step:  Lambda=-2.28883397D-03 EMin= 5.45649275D-02
>  Quartic linear search produced a step of -0.27572.
>  Iteration  1 RMS(Cart)=  0.11082651 RMS(Int)=  0.00968836
>  Iteration  2 RMS(Cart)=  0.01008655 RMS(Int)=  0.00002336
>  Iteration  3 RMS(Cart)=  0.00002996 RMS(Int)=  0.00000000
>  Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
>  ClnCor:  largest displacement from symmetrization is 3.37D-09 for atom     3.
>  Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
>                                  (Linear)    (Quad)   (Total)
>     R1        3.82794   0.00252  -0.05323   0.09099   0.03776   3.86570
>     R2        2.29202   0.01740   0.01413  -0.00542   0.00871   2.30074
>     R3        2.23126   0.00426  -0.01140   0.02206   0.01067   2.24192
>     A1        2.09349  -0.00809   0.00292  -0.02802  -0.02510   2.06839
>     A2        3.48040  -0.01548  -0.05726  -0.11944  -0.17670   3.30370
>     A3        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
>          Item               Value     Threshold  Converged?
>  Maximum Force            0.017402     0.000450     NO
>  RMS     Force            0.010266     0.000300     NO
>  Maximum Displacement     0.128723     0.001800     NO
>  RMS     Displacement     0.114165     0.001200     NO
>  Predicted change in Energy=-1.691720D-03
>  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
>
>                           Input orientation:
> ------------------------------
>  Center     Atomic      Atomic             Coordinates (Angstroms)
>  Number     Number       Type             X           Y           Z
> ------------------------------
>       1         26           0        2.587635    8.230504    5.000000
>       2          8           0        4.627577    8.077882    5.000000
>       3          6           0        5.286906    9.101397    5.000000
>       4          8           0        6.081924    9.981983    5.000000
> ------------------------------
>                     Distance matrix (angstroms):
>                     1          2          3          4
>      1  Fe   0.000000
>      2  O    2.045643   0.000000
>      3  C    2.836286   1.217497   0.000000
>      4  O    3.908674   2.395981   1.186375   0.000000
>  Stoichiometry    CFeO2
>  Framework group  CS[SG(CFeO2)]
>  Deg. of freedom     5
>  Full point group                 CS      NOp   2
>  Largest Abelian subgroup         CS      NOp   2
>  Largest concise Abelian subgroup C1      NOp   1
>                          Standard orientation:
> ------------------------------
>  Center     Atomic      Atomic             Coordinates (Angstroms)
>  Number     Number       Type             X           Y           Z
> ------------------------------
>
>

--000000000000b2a95205f5d55eef
Content-Type: text/html; charset="UTF-8"
Content-Transfer-Encoding: quoted-printable

<div dir=3D"auto"><div>Dear Cheng Fei Phung --<div dir=3D"auto"><br></div><=
div dir=3D"auto">Isolated Fe^2+ is a quintuplet in the ground state. The co=
ordination with the CO2 molecule may change it to a different electronic st=
ate, most likely to a triplet.=C2=A0<div dir=3D"auto"><br></div><div dir=3D=
"auto">The charge and multiplicity are specified by replacing the &quot;0 1=
&quot; line with &quot;2 5&quot; for the quintuplet or &quot;2 3&quot; for =
the triplet. The &quot;++&quot; in GaussView is a red herring (if you don&#=
39;t know this expression, it refers to a misleading clue), as the &quot;++=
&quot; refers to diffuse functions in the basis set.=C2=A0</div><div dir=3D=
"auto"><br></div><div dir=3D"auto">Good luck! Calculations of transition me=
tals are difficult. I should warn you that even if you get a converged SCF,=
 it might not be the correct electronic state. Take a look at the manual un=
der the keywords SCF and stable for more information.</div><div dir=3D"auto=
"><br></div><div dir=3D"auto"><br></div></div>--David Shobe=C2=A0<br><br><d=
iv class=3D"gmail_quote"><div dir=3D"ltr" class=3D"gmail_attr">On Wed, Mar =
1, 2023, 2:48 AM Cheng Fei Phung feiphung-*-<a href=3D"http://hotmail.com">=
hotmail.com</a> &lt;<a href=3D"mailto:owner-chemistry]~[ccl.net">owner-chemis=
try]~[ccl.net</a>&gt; wrote:<br></div><blockquote class=3D"gmail_quote" style=
=3D"margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">




<div dir=3D"ltr">
<div style=3D"font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color=
:rgb(0,0,0);background-color:rgb(255,255,255)">
Hi,</div>
<div dir=3D"ltr">
<div dir=3D"ltr">
<div style=3D"font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color=
:rgb(0,0,0);background-color:rgb(255,255,255)">
<br>
</div>
<div style=3D"font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color=
:rgb(0,0,0);background-color:rgb(255,255,255)">
Since my messages contains the image and is longer than a limit for general=
 distribution,
<div>the CCL Admin saved my message under</div>
<div><a href=3D"http://www.ccl.net/large_message/2023-02-28-LongMessage.htm=
l" id=3D"m_8980024810587598277LPlnk503876" target=3D"_blank" rel=3D"norefer=
rer">http://www.ccl.net/large_message/2023-02-28-LongMessage.html</a>
<br>
</div>
so please open this link to read my response</div>
<div style=3D"font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color=
:rgb(0,0,0);background-color:rgb(255,255,255)">
<br>
</div>
<div style=3D"font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color=
:rgb(0,0,0);background-color:rgb(255,255,255)">
Note that I am doing Fe2+ ferrous ion for MOF carbon capture</div>
<div style=3D"font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color=
:rgb(0,0,0);background-color:rgb(255,255,255)">
<br>
</div>
<div style=3D"font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color=
:rgb(0,0,0);background-color:rgb(255,255,255)">
<br>
</div>
<div style=3D"font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color=
:rgb(0,0,0);background-color:rgb(255,255,255)">
What do you guys think about the following xtb result from <a href=3D"https=
://calcus.cloud/" id=3D"m_8980024810587598277LPNoLPOWALinkPreview" target=
=3D"_blank" rel=3D"noreferrer">
https://calcus.cloud/</a> ?</div>
<div style=3D"font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color=
:rgb(0,0,0);background-color:rgb(255,255,255)">
<br>
</div>
<div style=3D"font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color=
:rgb(0,0,0);background-color:rgb(255,255,255)">
<b><u><a href=3D"http://step_000_DFT.Geometrical_Optimisation_Result.xyz" t=
arget=3D"_blank" rel=3D"noreferrer">step_000_DFT.Geometrical_Optimisation_R=
esult.xyz</a> : </u></b><br>
</div>
<div style=3D"font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color=
:rgb(0,0,0);background-color:rgb(255,255,255)">
<br>
</div>
<div style=3D"font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color=
:rgb(0,0,0);background-color:rgb(255,255,255)">
4
<div>=C2=A0energy: -13.349149310898 gnorm: 0.000502022323 xtb: 6.5.1 (57967=
9a)</div>
<div>Fe =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 2.73292919494009 =C2=A0 =C2=A0 =
=C2=A0 =C2=A07.81690557181600 =C2=A0 =C2=A0 =C2=A0 =C2=A04.99999999991402</=
div>
<div>O =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A04.23822629938734 =C2=A0 =C2=
=A0 =C2=A0 =C2=A08.62616541285678 =C2=A0 =C2=A0 =C2=A0 =C2=A04.999758633720=
67</div>
<div>C =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A05.28034049639189 =C2=A0 =C2=
=A0 =C2=A0 =C2=A09.19333556707946 =C2=A0 =C2=A0 =C2=A0 =C2=A05.000513677205=
69</div>
<div>O =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A06.33254571928068 =C2=A0 =C2=
=A0 =C2=A0 =C2=A09.75535975824776 =C2=A0 =C2=A0 =C2=A0 =C2=A04.999727689159=
61</div>
<br>
</div>
<div style=3D"font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color=
:rgb(0,0,0);background-color:rgb(255,255,255)">
<br>
</div>
<div style=3D"font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color=
:rgb(0,0,0);background-color:rgb(255,255,255)">
Regards,</div>
<div style=3D"font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color=
:rgb(0,0,0);background-color:rgb(255,255,255)">
Cheng Fei=C2=A0 Phung<br>
</div>
<div id=3D"m_8980024810587598277x_x_appendonsend"></div>
<div style=3D"font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color=
:rgb(0,0,0)">
<br>
</div>
<hr style=3D"display:inline-block;width:98%">
<div id=3D"m_8980024810587598277x_x_divRplyFwdMsg" dir=3D"ltr"><font style=
=3D"font-size:11pt" face=3D"Calibri, sans-serif" color=3D"#000000"><b>From:=
</b> owner-chemistry+feiphung=3D=3D<a href=3D"http://hotmail.com_-_ccl.net"=
 target=3D"_blank" rel=3D"noreferrer">hotmail.com_-_ccl.net</a> &lt;owner-c=
hemistry+feiphung=3D=3D<a href=3D"http://hotmail.com_-_ccl.net" target=3D"_=
blank" rel=3D"noreferrer">hotmail.com_-_ccl.net</a>&gt; on behalf of Igors =
Mihailovs igorsm_._<a href=3D"http://cfi.lu.lv" target=3D"_blank" rel=3D"no=
referrer">cfi.lu.lv</a>
 &lt;<a href=3D"http://owner-chemistry_-_ccl.net" target=3D"_blank" rel=3D"=
noreferrer">owner-chemistry_-_ccl.net</a>&gt;<br>
<b>Sent:</b> Sunday, February 26, 2023 10:50 PM<br>
<b>To:</b> Phung, Cheng Fei  &lt;<a href=3D"http://feiphung_-_hotmail.com" =
target=3D"_blank" rel=3D"noreferrer">feiphung_-_hotmail.com</a>&gt;<br>
<b>Subject:</b> CCL:G: Re: CCL:G: Help with DFT convergence failure for Fe2=
CO2 in Gaussian software</font>
<div>=C2=A0</div>
</div>
<div>Dear Cheng Fei=C2=A0 Phung,<br>
<br>
I would use something like MN15 or MN15L, and a basis set with at least som=
e polarization (6-311G(d,p), for example). Especially if I had to perform s=
omething like a token computation in order to get someone&#39;s experimenta=
l results published.<br>
<br>
Trying to converge B3LYP for a transition metal compound may take more time=
 than the options described above...<br>
<br>
Best regards,<br>
Igors Mihailovs<br>
former employee at ISSP UL<br>
<br>
<br>
<div>On February 25, 2023 12:09:02 PM GMT+02:00, &quot;Cheng Fei Phung feip=
hung=3D-=3D<a href=3D"http://hotmail.com" target=3D"_blank" rel=3D"noreferr=
er">hotmail.com</a>&quot; &lt;owner-chemistry^-^<a href=3D"http://ccl.net" =
target=3D"_blank" rel=3D"noreferrer">ccl.net</a>&gt; wrote:
<blockquote style=3D"margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204=
,204,204);padding-left:1ex">
<pre dir=3D"auto"><br>Sent to CCL by: &quot;Cheng Fei  Phung&quot; [feiphun=
g{:}<a href=3D"http://hotmail.com" target=3D"_blank" rel=3D"noreferrer">hot=
mail.com</a>]<br>With the following gaussian16 gjf input file, I got some c=
onvergence failure issues.<br><br>Could anyone help ?<br><br><br>Gaussian i=
nput gjf file<br><br>```<br>%chk=3Dstep_000_DFT.chk<br># opt b3lyp/6-31g ge=
om=3Dconnectivity<br><br>Fe2CO2_OPT<br><br>0 1<br> Fe                 2.745=
38330    8.28679554    5.00000000<br> O                  4.55208397    8.06=
717607    5.00000000<br> C                  5.30819317    9.07309328    5.0=
0000000<br> O                  5.97838127    9.96470142    5.00000000<br><b=
r> 1 2 1.0<br> 2 3 2.0<br> 3 4 3.0<br> 4<br>```<br><br><br>Gaussian log fil=
e<br><br>```<br> %chk=3Dstep_000_DFT.chk<hr> # opt b3lyp/6-31g geom=3Dconne=
ctivity<hr> 1/18=3D20,19=3D15,26=3D3,38=3D1,57=3D2/1,3;<br> 2/9=3D110,12=3D=
2,17=3D6,18=3D5,40=3D1/2;<br> 3/5=3D1,6=3D6,11=3D2,25=3D1,30=3D1,71=3D1,74=
=3D-5/1,2,3;<br> 4//1;<br> 5/5=3D2,38=3D5/2;<br> 6/7=3D2,8=3D2,9=3D2,10=3D2=
,28=3D1/1;<br> 7//1,2,3,16;<br> 1/18=3D20,19=3D15,26=3D3/3(2);<br> 2/9=3D11=
0/2;<br> 99//99;<br> 2/9=3D110/2;<br> 3/5=3D1,6=3D6,11=3D2,25=3D1,30=3D1,71=
=3D1,74=3D-5/1,2,3;<br> 4/5=3D5,16=3D3,69=3D1/1;<br> 5/5=3D2,38=3D5/2;<br> =
7//1,2,3,16;<br> 1/18=3D20,19=3D15,26=3D3/3(-5);<br> 2/9=3D110/2;<br> 6/7=
=3D2,8=3D2,9=3D2,10=3D2,19=3D2,28=3D1/1;<br> 99/9=3D1/99;<hr> Fe2CO2_OPT<hr=
> Symbolic Z-matrix:<br> Charge =3D  0 Multiplicity =3D 1<br> Fe           =
         2.74538   8.2868    5. <br> O                     4.55208   8.0671=
8   5. <br> C                     5.30819   9.07309   5. <br> O            =
         5.97838   9.9647    5. <br> <br><br> GradGradGradGradGradGradGradG=
radGradGradGradGradGradGradGradGradGradGrad<br> Berny optimization.<br> Ini=
tialization pass.<hr>                           !    Initial Parameters    =
!<br>                           ! (Angstroms and Degrees)  !<br> ----------=
----------------                            --------------------------<br> =
! Name  Definition              Value          Derivative Info.            =
    !<hr> ! R1    R(1,2)                  1.82           estimate D2E/DX2  =
              !<br> ! R2    R(2,3)                  1.2584         estimate=
 D2E/DX2                !<br> ! R3    R(3,4)                  1.1154       =
  estimate D2E/DX2                !<br> ! A1    A(1,2,3)              120.0=
            estimate D2E/DX2                !<br> ! A2    L(2,3,4,1,-1)    =
     180.0            estimate D2E/DX2                !<br> ! A3    L(2,3,4=
,1,-2)         180.0            estimate D2E/DX2                !<hr> Trust=
 Radius=3D3.00D-01 FncErr=3D1.00D-07 GrdErr=3D1.00D-06 EigMax=3D2.50D+02 Ei=
gMin=3D1.00D-04<br> Number of steps in this run=3D     20 maximum allowed n=
umber of steps=3D    100.<br> GradGradGradGradGradGradGradGradGradGradGradG=
radGradGradGradGradGradGrad<br><br>                          Input orientat=
ion:                          <hr> Center     Atomic      Atomic           =
  Coordinates (Angstroms)<br> Number     Number       Type             X   =
        Y           Z<hr>      1         26           0        2.745383    =
8.286796    5.000000<br>      2          8           0        4.552084    8=
.067176    5.000000<br>      3          6           0        5.308193    9.=
073093    5.000000<br>      4          8           0        5.978381    9.9=
64701    5.000000<hr>                    Distance matrix (angstroms):<br>  =
                  1          2          3          4<br>     1  Fe   0.0000=
00<br>     2  O    1.820000   0.000000<br>     3  C    2.680720   1.258400 =
  0.000000<br>     4  O    3.642478   2.373800   1.115400   0.000000<br> St=
oichiometry    CFeO2<br> Framework group  CS[SG(CFeO2)]<br> Deg. of freedom=
     5<br> Full point group                 CS      NOp   2<br> Largest Abe=
lian subgroup         CS      NOp   2<br> Largest concise Abelian subgroup =
C1      NOp   1<br>                         Standard orientation:          =
               <hr> Center     Atomic      Atomic             Coordinates (=
Angstroms)<br> Number     Number       Type             X           Y      =
     Z<hr>      1         26           0       -1.018287   -0.652610   -0.0=
00000<br>      2          8           0       -0.000000    0.855864    0.00=
0000<br>      3          6           0        1.255302    0.767619    0.000=
000<br>      4          8           0        2.367956    0.689403    0.0000=
00<hr> Rotational constants (GHZ):          37.1744583           2.4897380 =
          2.3334561<br> Standard basis: 6-31G (6D, 7F)<br> There are    42 =
symmetry adapted cartesian basis functions of A&#39;  symmetry.<br> There a=
re    14 symmetry adapted cartesian basis functions of A&quot;  symmetry.<b=
r> There are    42 symmetry adapted basis functions of A&#39;  symmetry.<br=
> There are    14 symmetry adapted basis functions of A&quot;  symmetry.<br=
>    56 basis functions,   160 primitive gaussians,    56 cartesian basis f=
unctions<br>    24 alpha electrons       24 beta electrons<br>       nuclea=
r repulsion energy       178.7145642873 Hartrees.<br> NAtoms=3D    4 NActiv=
e=3D    4 NUniq=3D    4 SFac=3D 1.00D+00 NAtFMM=3D   60 NAOKFM=3DF Big=3DF<=
br> Integral buffers will be    131072 words long.<br> Raffenetti 2 integra=
l format.<br> Two-electron integral symmetry is turned on.<br> One-electron=
 integrals computed using PRISM.<br> NBasis=3D    56 RedAO=3D T EigKep=3D  =
1.76D-03  NBF=3D    42    14<br> NBsUse=3D    56 1.00D-06 EigRej=3D -1.00D+=
00 NBFU=3D    42    14<br> ExpMin=3D 4.11D-02 ExpMax=3D 6.11D+04 ExpMxC=3D =
9.18D+03 IAcc=3D3 IRadAn=3D         5 AccDes=3D 0.00D+00<br> Harris functio=
nal with IExCor=3D  402 and IRadAn=3D       5 diagonalized for initial gues=
s.<br> HarFok:  IExCor=3D  402 AccDes=3D 0.00D+00 IRadAn=3D         5 IDoV=
=3D 1 UseB2=3DF ITyADJ=3D14<br> ICtDFT=3D  3500011 ScaDFX=3D  1.000000  1.0=
00000  1.000000  1.000000<br> FoFCou: FMM=3DF IPFlag=3D           0 FMFlag=
=3D      100000 FMFlg1=3D           0<br>         NFxFlg=3D           0 DoJ=
E=3DT BraDBF=3DF KetDBF=3DT FulRan=3DT<br>         wScrn=3D  0.000000 ICntr=
l=3D       500 IOpCl=3D  0 I1Cent=3D   200000004 NGrid=3D           0<br>  =
       NMat0=3D    1 NMatS0=3D      1 NMatT0=3D    0 NMatD0=3D    1 NMtDS0=
=3D    0 NMtDT0=3D    0<br> Petite list used in FoFCou.<br> Initial guess o=
rbital symmetries:<br>       Occupied  (A&#39;) (A&#39;) (A&#39;) (A&#39;) =
(A&quot;) (A&#39;) (A&#39;) (A&#39;) (A&#39;) (A&#39;)<br>                 =
(A&#39;) (A&quot;) (A&#39;) (A&#39;) (A&#39;) (A&#39;) (A&#39;) (A&quot;) (=
A&#39;) (A&quot;)<br>                 (A&#39;) (A&#39;) (A&quot;) (A&#39;)<=
br>       Virtual   (A&quot;) (A&#39;) (A&#39;) (A&quot;) (A&#39;) (A&quot;=
) (A&#39;) (A&#39;) (A&#39;) (A&#39;)<br>                 (A&quot;) (A&#39;=
) (A&#39;) (A&quot;) (A&#39;) (A&#39;) (A&#39;) (A&quot;) (A&#39;) (A&#39;)=
<br>                 (A&#39;) (A&quot;) (A&#39;) (A&#39;) (A&#39;) (A&quot;=
) (A&quot;) (A&#39;) (A&#39;) (A&#39;)<br>                 (A&#39;) (A&#39;=
)<br> The electronic state of the initial guess is 1-A&#39;.<br> Keep R1 in=
ts in memory in symmetry-blocked form, NReq=3D2159799.<br> Requested conver=
gence on RMS density matrix=3D1.00D-08 within 128 cycles.<br> Requested con=
vergence on MAX density matrix=3D1.00D-06.<br> Requested convergence on    =
         energy=3D1.00D-06.<br> No special actions if energy rises.<br> EnC=
oef did     3 forward-backward iterations<br> EnCoef did   100 forward-back=
ward iterations<br> EnCoef did     2 forward-backward iterations<br> EnCoef=
 did     2 forward-backward iterations<br> SCF Done:  E(RB3LYP) =3D  -1451.=
84990065     A.U. after   22 cycles<br>            NFock=3D 22  Conv=3D0.66=
D-08     -V/T=3D 2.0016<br><br> *******************************************=
***************************<br><br>            Population analysis using th=
e SCF Density.<br><br> ****************************************************=
******************<br><br> Orbital symmetries:<br>       Occupied  (A&#39;)=
 (A&#39;) (A&#39;) (A&#39;) (A&quot;) (A&#39;) (A&#39;) (A&#39;) (A&#39;) (=
A&#39;)<br>                 (A&quot;) (A&#39;) (A&#39;) (A&#39;) (A&#39;) (=
A&#39;) (A&quot;) (A&#39;) (A&#39;) (A&quot;)<br>                 (A&#39;) =
(A&#39;) (A&quot;) (A&#39;)<br>       Virtual   (A&quot;) (A&#39;) (A&quot;=
) (A&#39;) (A&#39;) (A&quot;) (A&#39;) (A&#39;) (A&#39;) (A&#39;)<br>      =
           (A&quot;) (A&#39;) (A&#39;) (A&quot;) (A&#39;) (A&#39;) (A&#39;)=
 (A&quot;) (A&#39;) (A&#39;)<br>                 (A&#39;) (A&quot;) (A&#39;=
) (A&#39;) (A&#39;) (A&quot;) (A&#39;) (A&quot;) (A&#39;) (A&#39;)<br>     =
            (A&#39;) (A&#39;)<br> The electronic state is 1-A&#39;.<br> Alp=
ha  occ. eigenvalues -- -256.04016 -29.99951 -25.87326 -25.85859 -25.85805<=
br> Alpha  occ. eigenvalues --  -19.31120 -19.28742 -10.45249  -3.41064  -2=
.20510<br> Alpha  occ. eigenvalues --   -2.17421  -2.16694  -1.26882  -1.17=
261  -0.64217<br> Alpha  occ. eigenvalues --   -0.58881  -0.57965  -0.57594=
  -0.44473  -0.43175<br> Alpha  occ. eigenvalues --   -0.22416  -0.22137  -=
0.20382  -0.15336<br> Alpha virt. eigenvalues --   -0.07558  -0.07420  -0.0=
3518  -0.03067  -0.02764<br> Alpha virt. eigenvalues --   -0.00807   0.0008=
2   0.10567   0.12952   0.29804<br> Alpha virt. eigenvalues --    0.31948  =
 0.36712   0.41870   0.45104   0.54770<br> Alpha virt. eigenvalues --    0.=
63606   0.74556   0.85137   0.88355   0.92857<br> Alpha virt. eigenvalues -=
-    0.96917   1.00808   1.01595   1.25495   1.50958<br> Alpha virt. eigenv=
alues --    1.51252   1.55992   1.59723   1.70732   1.86833<br> Alpha virt.=
 eigenvalues --    2.01356  20.37339<br>          Condensed to atoms (all e=
lectrons):<br>               1          2          3          4<br>     1  =
Fe  26.065938  -0.058002   0.083106  -0.030239<br>     2  O   -0.058002   8=
.304619   0.168196   0.010116<br>     3  C    0.083106   0.168196   4.72460=
9   0.417125<br>     4  O   -0.030239   0.010116   0.417125   7.724230<br> =
Mulliken charges:<br>               1<br>     1  Fe  -0.060803<br>     2  O=
   -0.424929<br>     3  C    0.606964<br>     4  O   -0.121232<br> Sum of M=
ulliken charges =3D  -0.00000<br> Mulliken charges with hydrogens summed in=
to heavy atoms:<br>               1<br>     1  Fe  -0.060803<br>     2  O  =
 -0.424929<br>     3  C    0.606964<br>     4  O   -0.121232<br> Electronic=
 spatial extent (au):  &lt;R**2&gt;=3D            453.0609<br> Charge=3D   =
          -0.0000 electrons<br> Dipole moment (field-independent basis, Deb=
ye):<br>    X=3D              1.6708    Y=3D              1.8514    Z=3D   =
          -0.0000  Tot=3D              2.4938<br> Quadrupole moment (field-=
independent basis, Debye-Ang):<br>   XX=3D            -35.0872   YY=3D     =
       -34.7815   ZZ=3D            -32.5686<br>   XY=3D              0.8912=
   XZ=3D              0.0000   YZ=3D              0.0000<br> Traceless Quad=
rupole moment (field-independent basis, Debye-Ang):<br>   XX=3D            =
 -0.9415   YY=3D             -0.6357   ZZ=3D              1.5772<br>   XY=
=3D              0.8912   XZ=3D              0.0000   YZ=3D              0.=
0000<br> Octapole moment (field-independent basis, Debye-Ang**2):<br>  XXX=
=3D             -8.4875  YYY=3D              8.6001  ZZZ=3D             -0.=
0000  XYY=3D              3.5470<br>  XXY=3D              1.7153  XXZ=3D   =
           0.0000  XZZ=3D              0.7336  YZZ=3D              1.9407<b=
r>  YYZ=3D             -0.0000  XYZ=3D             -0.0000<br> Hexadecapole=
 moment (field-independent basis, Debye-Ang**3):<br> XXXX=3D           -415=
.5041 YYYY=3D           -171.1039 ZZZZ=3D            -55.1637 XXXY=3D      =
      -84.4690<br> XXXZ=3D              0.0000 YYYX=3D            -75.7822 =
YYYZ=3D              0.0000 ZZZX=3D              0.0000<br> ZZZY=3D        =
      0.0000 XXYY=3D            -90.7121 XXZZ=3D            -70.9019 YYZZ=
=3D            -36.9432<br> XXYZ=3D              0.0000 YYXZ=3D            =
  0.0000 ZZXY=3D            -24.7602<br> N-N=3D 1.787145642873D+02 E-N=3D-3=
.807626875025D+03  KE=3D 1.449497603530D+03<br> Symmetry A&#39;   KE=3D 1.2=
87179877057D+03<br> Symmetry A&quot;   KE=3D 1.623177264732D+02<br> Calling=
 FoFJK, ICntrl=3D      2127 FMM=3DF ISym2X=3D1 I1Cent=3D 0 IOpClX=3D 0 NMat=
=3D1 NMatS=3D1 NMatT=3D0.<br> ***** Axes restored to original set *****<hr>=
 Center     Atomic                   Forces (Hartrees/Bohr)<br> Number     =
Number              X              Y              Z<hr>      1       26    =
      -0.048820174    0.005157682    0.000000000<br>      2        8       =
    0.068584660    0.015861998    0.000000000<br>      3        6          =
-0.104728901   -0.126023309    0.000000000<br>      4        8           0.=
084964415    0.105003629   -0.000000000<hr> Cartesian Forces:  Max     0.12=
6023309 RMS     0.066118707<br><br> GradGradGradGradGradGradGradGradGradGra=
dGradGradGradGradGradGradGradGrad<br> Berny optimization.<br> FormGI is for=
ming the generalized inverse of G from B-inverse, IUseBI=3D4.<br> Internal =
 Forces:  Max     0.134986320 RMS     0.059949734<br> Search for a local mi=
nimum.<br> Step number   1 out of a maximum of   20<br> All quantities prin=
ted in internal units (Hartrees-Bohrs-Radians)<br> Mixed Optimization -- RF=
O/linear search<br> Second derivative matrix not updated -- first step.<br>=
 The second derivative matrix:<br>                          R1        R2   =
     R3        A1        A2<br>           R1           0.22791<br>         =
  R2           0.00000   0.80209<br>           R3           0.00000   0.000=
00   1.62060<br>           A1           0.00000   0.00000   0.00000   0.250=
00<br>           A2           0.00000   0.00000   0.00000   0.00000   0.054=
56<br>           A3           0.00000   0.00000   0.00000   0.00000   0.000=
00<br>                          A3<br>           A3           0.05456<br> I=
TU=3D  0<br>     Eigenvalues ---    0.05456   0.05456   0.22791   0.25000  =
 0.80209<br>     Eigenvalues ---    1.62060<br> RFO step:  Lambda=3D-2.3043=
8557D-02 EMin=3D 5.45649275D-02<br> Linear search not attempted -- first po=
int.<br> Iteration  1 RMS(Cart)=3D  0.10911805 RMS(Int)=3D  0.00403264<br> =
Iteration  2 RMS(Cart)=3D  0.00524126 RMS(Int)=3D  0.00001569<br> Iteration=
  3 RMS(Cart)=3D  0.00001737 RMS(Int)=3D  0.00000000<br> Iteration  4 RMS(C=
art)=3D  0.00000000 RMS(Int)=3D  0.00000000<br> ClnCor:  largest displaceme=
nt from symmetrization is 2.67D-10 for atom     3.<br> Variable       Old X=
    -DE/DX   Delta X   Delta X   Delta X     New X<br>                     =
            (Linear)    (Quad)   (Total)<br>    R1        3.43930   0.04909=
   0.00000   0.19560   0.19560   3.63490<br>    R2        2.37803  -0.02868=
   0.00000  -0.03476  -0.03476   2.34327<br>    R3        2.10780   0.13499=
   0.00000   0.08213   0.08213   2.18993<br>    A1        2.09440   0.00265=
   0.00000   0.00969   0.00969   2.10408<br>    A2        3.14159   0.01018=
   0.00000   0.13112   0.13112   3.27271<br>    A3        3.14159   0.00000=
   0.00000   0.00000   0.00000   3.14159<br>         Item               Val=
ue     Threshold  Converged?<br> Maximum Force            0.134986     0.00=
0450     NO <br> RMS     Force            0.059950     0.000300     NO <br>=
 Maximum Displacement     0.164913     0.001800     NO <br> RMS     Displac=
ement     0.111408     0.001200     NO <br> Predicted change in Energy=3D-1=
.225354D-02<br> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGra=
dGradGradGrad<br><br>                          Input orientation:          =
                <hr> Center     Atomic      Atomic             Coordinates =
(Angstroms)<br> Number     Number       Type             X           Y     =
      Z<hr>      1         26           0        2.658115    8.232499    5.=
000000<br>      2          8           0        4.576263    8.089032    5.0=
00000<br>      3          6           0        5.284531    9.106861    5.00=
0000<br>      4          8           0        6.065132    9.963375    5.000=
000<hr>                    Distance matrix (angstroms):<br>                =
    1          2          3          4<br>     1  Fe   0.000000<br>     2  =
O    1.923506   0.000000<br>     3  C    2.768135   1.240008   0.000000<br>=
     4  O    3.821478   2.393719   1.158859   0.000000<br> Stoichiometry   =
 CFeO2<br> Framework group  CS[SG(CFeO2)]<br> Deg. of freedom     5<br> Ful=
l point group                 CS      NOp   2<br> Largest Abelian subgroup =
        CS      NOp   2<br> Largest concise Abelian subgroup C1      NOp   =
1<br>                         Standard orientation:                        =
 <hr> Center     Atomic      Atomic             Coordinates (Angstroms)<br>=
 Number     Number       Type             X           Y           Z<hr>    =
  1         26           0       -1.022093   -0.757193   -0.000000<br>     =
 2          8           0        0.000000    0.872286    0.000000<br>      =
3          6           0        1.239558    0.838897    0.000000<br>      4=
          8           0        2.392133    0.959419    0.000000<hr> Rotatio=
nal constants (GHZ):          40.3135828           2.2660782           2.14=
54781<br> Standard basis: 6-31G (6D, 7F)<br> There are    42 symmetry adapt=
ed cartesian basis functions of A&#39;  symmetry.<br> There are    14 symme=
try adapted cartesian basis functions of A&quot;  symmetry.<br> There are  =
  42 symmetry adapted basis functions of A&#39;  symmetry.<br> There are   =
 14 symmetry adapted basis functions of A&quot;  symmetry.<br>    56 basis =
functions,   160 primitive gaussians,    56 cartesian basis functions<br>  =
  24 alpha electrons       24 beta electrons<br>       nuclear repulsion en=
ergy       172.3989508234 Hartrees.<br> NAtoms=3D    4 NActive=3D    4 NUni=
q=3D    4 SFac=3D 1.00D+00 NAtFMM=3D   60 NAOKFM=3DF Big=3DF<br> Integral b=
uffers will be    131072 words long.<br> Raffenetti 2 integral format.<br> =
Two-electron integral symmetry is turned on.<br> One-electron integrals com=
puted using PRISM.<br> NBasis=3D    56 RedAO=3D T EigKep=3D  1.76D-03  NBF=
=3D    42    14<br> NBsUse=3D    56 1.00D-06 EigRej=3D -1.00D+00 NBFU=3D   =
 42    14<br> Initial guess from the checkpoint file:  &quot;step_000_DFT.c=
hk&quot;<br> B after Tr=3D     0.000000    0.000000   -0.000000<br>        =
 Rot=3D    0.999288   -0.000000   -0.000000   -0.037733 Ang=3D  -4.32 deg.<=
br> Initial guess orbital symmetries:<br>       Occupied  (A&#39;) (A&#39;)=
 (A&#39;) (A&#39;) (A&quot;) (A&#39;) (A&#39;) (A&#39;) (A&#39;) (A&#39;)<b=
r>                 (A&quot;) (A&#39;) (A&#39;) (A&#39;) (A&#39;) (A&#39;) (=
A&quot;) (A&#39;) (A&#39;) (A&quot;)<br>                 (A&#39;) (A&#39;) =
(A&quot;) (A&#39;)<br>       Virtual   (A&quot;) (A&#39;) (A&quot;) (A&#39;=
) (A&#39;) (A&quot;) (A&#39;) (A&#39;) (A&#39;) (A&#39;)<br>               =
  (A&quot;) (A&#39;) (A&#39;) (A&quot;) (A&#39;) (A&#39;) (A&#39;) (A&quot;=
) (A&#39;) (A&#39;)<br>                 (A&#39;) (A&quot;) (A&#39;) (A&#39;=
) (A&#39;) (A&quot;) (A&#39;) (A&quot;) (A&#39;) (A&#39;)<br>              =
   (A&#39;) (A&#39;)<br> ExpMin=3D 4.11D-02 ExpMax=3D 6.11D+04 ExpMxC=3D 9.=
18D+03 IAcc=3D3 IRadAn=3D         5 AccDes=3D 0.00D+00<br> Harris functiona=
l with IExCor=3D  402 and IRadAn=3D       5 diagonalized for initial guess.=
<br> HarFok:  IExCor=3D  402 AccDes=3D 0.00D+00 IRadAn=3D         5 IDoV=3D=
 1 UseB2=3DF ITyADJ=3D14<br> ICtDFT=3D  3500011 ScaDFX=3D  1.000000  1.0000=
00  1.000000  1.000000<br> FoFCou: FMM=3DF IPFlag=3D           0 FMFlag=3D =
     100000 FMFlg1=3D           0<br>         NFxFlg=3D           0 DoJE=3D=
T BraDBF=3DF KetDBF=3DT FulRan=3DT<br>         wScrn=3D  0.000000 ICntrl=3D=
       500 IOpCl=3D  0 I1Cent=3D   200000004 NGrid=3D           0<br>      =
   NMat0=3D    1 NMatS0=3D      1 NMatT0=3D    0 NMatD0=3D    1 NMtDS0=3D  =
  0 NMtDT0=3D    0<br> Petite list used in FoFCou.<br> Keep R1 ints in memo=
ry in symmetry-blocked form, NReq=3D2159799.<br> Requested convergence on R=
MS density matrix=3D1.00D-08 within 128 cycles.<br> Requested convergence o=
n MAX density matrix=3D1.00D-06.<br> Requested convergence on             e=
nergy=3D1.00D-06.<br> No special actions if energy rises.<br> SCF Done:  E(=
RB3LYP) =3D  -1451.86533909     A.U. after   18 cycles<br>            NFock=
=3D 18  Conv=3D0.23D-08     -V/T=3D 2.0018<br> Calling FoFJK, ICntrl=3D    =
  2127 FMM=3DF ISym2X=3D1 I1Cent=3D 0 IOpClX=3D 0 NMat=3D1 NMatS=3D1 NMatT=
=3D0.<br> ***** Axes restored to original set *****<hr> Center     Atomic  =
                 Forces (Hartrees/Bohr)<br> Number     Number              =
X              Y              Z<hr>      1       26          -0.021775369  =
  0.002114287    0.000000000<br>      2        8           0.036955110    0=
.014737157    0.000000000<br>      3        6          -0.039695691   -0.04=
0384091    0.000000000<br>      4        8           0.024515951    0.02353=
2647   -0.000000000<hr> Cartesian Forces:  Max     0.040384091 RMS     0.02=
3135364<br><br> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGra=
dGradGradGrad<br> Berny optimization.<br> Using GEDIIS/GDIIS optimizer.<br>=
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=3D4.=
<br> Internal  Forces:  Max     0.033908365 RMS     0.018980685<br> Search =
for a local minimum.<br> Step number   2 out of a maximum of   20<br> All q=
uantities printed in internal units (Hartrees-Bohrs-Radians)<br> Mixed Opti=
mization -- RFO/linear search<br> Update second derivatives using D2CorX an=
d points    1    2<br> DE=3D -1.54D-02 DEPred=3D-1.23D-02 R=3D 1.26D+00<br>=
 TightC=3DF SS=3D  1.41D+00  RLast=3D 2.52D-01 DXNew=3D 5.0454D-01 7.5596D-=
01<br> Trust test=3D 1.26D+00 RLast=3D 2.52D-01 DXMaxT set to 5.05D-01<br> =
The second derivative matrix:<br>                          R1        R2    =
    R3        A1        A2<br>           R1           0.18668<br>          =
 R2           0.04604   0.76870<br>           R3          -0.08608   0.1290=
4   1.50110<br>           A1           0.00316   0.00128   0.01538   0.2510=
4<br>           A2          -0.00501   0.00702  -0.00784   0.00077   0.0540=
7<br>           A3           0.00000  -0.00000   0.00000   0.00000   0.0000=
0<br>                          A3<br>           A3           0.05456<br> IT=
U=3D  1  0<br> Use linear search instead of GDIIS.<br>     Eigenvalues --- =
   0.05364   0.05456   0.17607   0.25109   0.75296<br>     Eigenvalues --- =
   1.52783<br> RFO step:  Lambda=3D-2.40357398D-03 EMin=3D 5.36398691D-02<b=
r> Quartic linear search produced a step of  0.74433.<br> Iteration  1 RMS(=
Cart)=3D  0.12055350 RMS(Int)=3D  0.00970928<br> Iteration  2 RMS(Cart)=3D =
 0.01171440 RMS(Int)=3D  0.00007671<br> Iteration  3 RMS(Cart)=3D  0.000083=
39 RMS(Int)=3D  0.00000000<br> Iteration  4 RMS(Cart)=3D  0.00000000 RMS(In=
t)=3D  0.00000000<br> ClnCor:  largest displacement from symmetrization is =
4.24D-12 for atom     3.<br> Variable       Old X    -DE/DX   Delta X   Del=
ta X   Delta X     New X<br>                                 (Linear)    (Q=
uad)   (Total)<br>    R1        3.63490   0.02187   0.14559   0.04745   0.1=
9304   3.82794<br>    R2        2.34327  -0.02250  -0.02587  -0.02538  -0.0=
5125   2.29202<br>    R3        2.18993   0.03391   0.06113  -0.01980   0.0=
4133   2.23126<br>    A1        2.10408  -0.00172   0.00721  -0.01780  -0.0=
1059   2.09349<br>    A2        3.27271   0.00495   0.09759   0.11009   0.2=
0769   3.48040<br>    A3        3.14159   0.00000   0.00000   0.00000   0.0=
0000   3.14159<br>         Item               Value     Threshold  Converge=
d?<br> Maximum Force            0.033908     0.000450     NO <br> RMS     F=
orce            0.018981     0.000300     NO <br> Maximum Displacement     =
0.157853     0.001800     NO <br> RMS     Displacement     0.126480     0.0=
01200     NO <br> Predicted change in Energy=3D-2.644271D-03<br> GradGradGr=
adGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad<br><br>     =
                     Input orientation:                          <hr> Cente=
r     Atomic      Atomic             Coordinates (Angstroms)<br> Number    =
 Number       Type             X           Y           Z<hr>      1        =
 26           0        2.586226    8.170844    5.000000<br>      2         =
 8           0        4.611490    8.130764    5.000000<br>      3          =
6           0        5.237660    9.169515    5.000000<br>      4          8=
           0        6.148665    9.920644    5.000000<hr>                   =
 Distance matrix (angstroms):<br>                    1          2          =
3          4<br>     1  Fe   0.000000<br>     2  O    2.025661   0.000000<b=
r>     3  C    2.833275   1.212885   0.000000<br>     4  O    3.968976   2.=
359359   1.180730   0.000000<br> Stoichiometry    CFeO2<br> Framework group=
  CS[SG(CFeO2)]<br> Deg. of freedom     5<br> Full point group             =
    CS      NOp   2<br> Largest Abelian subgroup         CS      NOp   2<br=
> Largest concise Abelian subgroup C1      NOp   1<br>                     =
    Standard orientation:                         <hr> Center     Atomic   =
   Atomic             Coordinates (Angstroms)<br> Number     Number       T=
ype             X           Y           Z<hr>      1         26           0=
       -0.994550   -0.879340   -0.000000<br>      2          8           0 =
      -0.000000    0.885361    0.000000<br>      3          6           0  =
      1.212831    0.896868    0.000000<br>      4          8           0   =
     2.322666    1.299844    0.000000<hr> Rotational constants (GHZ):      =
    47.4271405           2.0987230           2.0097869<br> Standard basis: =
6-31G (6D, 7F)<br> There are    42 symmetry adapted cartesian basis functio=
ns of A&#39;  symmetry.<br> There are    14 symmetry adapted cartesian basi=
s functions of A&quot;  symmetry.<br> There are    42 symmetry adapted basi=
s functions of A&#39;  symmetry.<br> There are    14 symmetry adapted basis=
 functions of A&quot;  symmetry.<br>    56 basis functions,   160 primitive=
 gaussians,    56 cartesian basis functions<br>    24 alpha electrons      =
 24 beta electrons<br>       nuclear repulsion energy       168.0152669884 =
Hartrees.<br> NAtoms=3D    4 NActive=3D    4 NUniq=3D    4 SFac=3D 1.00D+00=
 NAtFMM=3D   60 NAOKFM=3DF Big=3DF<br> Integral buffers will be    131072 w=
ords long.<br> Raffenetti 2 integral format.<br> Two-electron integral symm=
etry is turned on.<br> One-electron integrals computed using PRISM.<br> NBa=
sis=3D    56 RedAO=3D T EigKep=3D  1.76D-03  NBF=3D    42    14<br> NBsUse=
=3D    56 1.00D-06 EigRej=3D -1.00D+00 NBFU=3D    42    14<br> Initial gues=
s from the checkpoint file:  &quot;step_000_DFT.chk&quot;<br> B after Tr=3D=
     0.000000   -0.000000   -0.000000<br>         Rot=3D    0.998838   -0.0=
00000   -0.000000   -0.048193 Ang=3D  -5.52 deg.<br> Initial guess orbital =
symmetries:<br>       Occupied  (A&#39;) (A&#39;) (A&#39;) (A&#39;) (A&quot=
;) (A&#39;) (A&#39;) (A&#39;) (A&#39;) (A&#39;)<br>                 (A&quot=
;) (A&#39;) (A&#39;) (A&#39;) (A&#39;) (A&#39;) (A&quot;) (A&#39;) (A&#39;)=
 (A&quot;)<br>                 (A&#39;) (A&#39;) (A&quot;) (A&#39;)<br>    =
   Virtual   (A&#39;) (A&quot;) (A&#39;) (A&quot;) (A&#39;) (A&quot;) (A&#3=
9;) (A&#39;) (A&#39;) (A&#39;)<br>                 (A&quot;) (A&#39;) (A&#3=
9;) (A&quot;) (A&#39;) (A&#39;) (A&#39;) (A&quot;) (A&#39;) (A&#39;)<br>   =
              (A&#39;) (A&quot;) (A&#39;) (A&#39;) (A&#39;) (A&quot;) (A&#3=
9;) (A&quot;) (A&#39;) (A&#39;)<br>                 (A&#39;) (A&#39;)<br> E=
xpMin=3D 4.11D-02 ExpMax=3D 6.11D+04 ExpMxC=3D 9.18D+03 IAcc=3D3 IRadAn=3D =
        5 AccDes=3D 0.00D+00<br> Harris functional with IExCor=3D  402 and =
IRadAn=3D       5 diagonalized for initial guess.<br> HarFok:  IExCor=3D  4=
02 AccDes=3D 0.00D+00 IRadAn=3D         5 IDoV=3D 1 UseB2=3DF ITyADJ=3D14<b=
r> ICtDFT=3D  3500011 ScaDFX=3D  1.000000  1.000000  1.000000  1.000000<br>=
 FoFCou: FMM=3DF IPFlag=3D           0 FMFlag=3D      100000 FMFlg1=3D     =
      0<br>         NFxFlg=3D           0 DoJE=3DT BraDBF=3DF KetDBF=3DT Fu=
lRan=3DT<br>         wScrn=3D  0.000000 ICntrl=3D       500 IOpCl=3D  0 I1C=
ent=3D   200000004 NGrid=3D           0<br>         NMat0=3D    1 NMatS0=3D=
      1 NMatT0=3D    0 NMatD0=3D    1 NMtDS0=3D    0 NMtDT0=3D    0<br> Pet=
ite list used in FoFCou.<br> Keep R1 ints in memory in symmetry-blocked for=
m, NReq=3D2159799.<br> Requested convergence on RMS density matrix=3D1.00D-=
08 within 128 cycles.<br> Requested convergence on MAX density matrix=3D1.0=
0D-06.<br> Requested convergence on             energy=3D1.00D-06.<br> No s=
pecial actions if energy rises.<br> SCF Done:  E(RB3LYP) =3D  -1451.8677989=
4     A.U. after   19 cycles<br>            NFock=3D 19  Conv=3D0.32D-08   =
  -V/T=3D 2.0018<br> Calling FoFJK, ICntrl=3D      2127 FMM=3DF ISym2X=3D1 =
I1Cent=3D 0 IOpClX=3D 0 NMat=3D1 NMatS=3D1 NMatT=3D0.<br> ***** Axes restor=
ed to original set *****<hr> Center     Atomic                   Forces (Ha=
rtrees/Bohr)<br> Number     Number              X              Y           =
   Z<hr>      1       26          -0.002475531    0.002170910    0.00000000=
0<br>      2        8          -0.009275511   -0.015400826    0.000000000<b=
r>      3        6           0.012873515    0.005174131    0.000000000<br> =
     4        8          -0.001122473    0.008055785   -0.000000000<hr> Car=
tesian Forces:  Max     0.015400826 RMS     0.007028017<br><br> GradGradGra=
dGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad<br> Berny opt=
imization.<br> Using GEDIIS/GDIIS optimizer.<br> FormGI is forming the gene=
ralized inverse of G from B-inverse, IUseBI=3D4.<br> Internal  Forces:  Max=
     0.017401591 RMS     0.010265616<br> Search for a local minimum.<br> St=
ep number   3 out of a maximum of   20<br> All quantities printed in intern=
al units (Hartrees-Bohrs-Radians)<br> Mixed Optimization -- RFO/linear sear=
ch<br> Update second derivatives using D2CorX and points    1    2    3<br>=
 DE=3D -2.46D-03 DEPred=3D-2.64D-03 R=3D 9.30D-01<br> TightC=3DF SS=3D  1.4=
1D+00  RLast=3D 2.91D-01 DXNew=3D 8.4853D-01 8.7386D-01<br> Trust test=3D 9=
.30D-01 RLast=3D 2.91D-01 DXMaxT set to 8.49D-01<br> The second derivative =
matrix:<br>                          R1        R2        R3        A1      =
  A2<br>           R1           0.14042<br>           R2           0.04009 =
  0.84593<br>           R3          -0.15330   0.08559   1.42002<br>       =
    A1           0.01583  -0.02335   0.04566   0.25643<br>           A2    =
       0.00387  -0.03883   0.02611   0.01417   0.08070<br>           A3    =
       0.00000  -0.00000   0.00000   0.00000   0.00000<br>                 =
         A3<br>           A3           0.05456<br> ITU=3D  1  1  0<br> Use =
linear search instead of GDIIS.<br>     Eigenvalues ---    0.05456   0.0757=
0   0.11658   0.25847   0.84223<br>     Eigenvalues ---    1.45052<br> RFO =
step:  Lambda=3D-2.28883397D-03 EMin=3D 5.45649275D-02<br> Quartic linear s=
earch produced a step of -0.27572.<br> Iteration  1 RMS(Cart)=3D  0.1108265=
1 RMS(Int)=3D  0.00968836<br> Iteration  2 RMS(Cart)=3D  0.01008655 RMS(Int=
)=3D  0.00002336<br> Iteration  3 RMS(Cart)=3D  0.00002996 RMS(Int)=3D  0.0=
0000000<br> Iteration  4 RMS(Cart)=3D  0.00000000 RMS(Int)=3D  0.00000000<b=
r> ClnCor:  largest displacement from symmetrization is 3.37D-09 for atom  =
   3.<br> Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     =
New X<br>                                 (Linear)    (Quad)   (Total)<br> =
   R1        3.82794   0.00252  -0.05323   0.09099   0.03776   3.86570<br> =
   R2        2.29202   0.01740   0.01413  -0.00542   0.00871   2.30074<br> =
   R3        2.23126   0.00426  -0.01140   0.02206   0.01067   2.24192<br> =
   A1        2.09349  -0.00809   0.00292  -0.02802  -0.02510   2.06839<br> =
   A2        3.48040  -0.01548  -0.05726  -0.11944  -0.17670   3.30370<br> =
   A3        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159<br> =
        Item               Value     Threshold  Converged?<br> Maximum Forc=
e            0.017402     0.000450     NO <br> RMS     Force            0.0=
10266     0.000300     NO <br> Maximum Displacement     0.128723     0.0018=
00     NO <br> RMS     Displacement     0.114165     0.001200     NO <br> P=
redicted change in Energy=3D-1.691720D-03<br> GradGradGradGradGradGradGradG=
radGradGradGradGradGradGradGradGradGradGrad<br><br>                        =
  Input orientation:                          <hr> Center     Atomic      A=
tomic             Coordinates (Angstroms)<br> Number     Number       Type =
            X           Y           Z<hr>      1         26           0    =
    2.587635    8.230504    5.000000<br>      2          8           0     =
   4.627577    8.077882    5.000000<br>      3          6           0      =
  5.286906    9.101397    5.000000<br>      4          8           0       =
 6.081924    9.981983    5.000000<hr>                    Distance matrix (a=
ngstroms):<br>                    1          2          3          4<br>   =
  1  Fe   0.000000<br>     2  O    2.045643   0.000000<br>     3  C    2.83=
6286   1.217497   0.000000<br>     4  O    3.908674   2.395981   1.186375  =
 0.000000<br> Stoichiometry    CFeO2<br> Framework group  CS[SG(CFeO2)]<br>=
 Deg. of freedom     5<br> Full point group                 CS      NOp   2=
<br> Largest Abelian subgroup         CS      NOp   2<br> Largest concise A=
belian subgroup C1      NOp   1<br>                         Standard orient=
ation:                         <hr> Center     Atomic      Atomic          =
   Coordinates (Angstroms)<br> Number     Number       Type             X  =
         Y           Z<hr></pre>
</blockquote>
</div>
</div>
</div>
</div>
</div>

</blockquote></div></div></div>

--000000000000b2a95205f5d55eef--


From owner-chemistry@ccl.net Wed Mar  1 11:28:00 2023
From: "Nikunj Kumar nkk749**gmail.com" <owner-chemistry*|*server.ccl.net>
To: CCL
Subject: CCL: DLPNO-CCSDT job finished by error termination in MDCI
Message-Id: <-54859-230301072642-25733-rj5zPdTk2MIxX34XXBHuwg*|*server.ccl.net>
X-Original-From: "Nikunj  Kumar" <nkk749__gmail.com>
Date: Wed, 1 Mar 2023 07:26:40 -0500


Sent to CCL by: "Nikunj  Kumar" [nkk749++gmail.com]
Hello everyone,

I am trying to do single point calculation using DLPNO-CCSDT in ORCA 5.0.3. My 
job runs for a while and it get terminated by itself showing the following 
error: 
ORCA finished by error termination in MDCI
Calling Command: mpirun -np 12 --mca opal_common_ucx_opal_mem_hooks


My system consist of 37 atoms/
Can someone please help me on how to deal with this error.


From owner-chemistry@ccl.net Wed Mar  1 13:35:00 2023
From: "Welch, Bradley welchbr2]*[msu.edu" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL: DLPNO-CCSDT job finished by error termination in MDCI
Message-Id: <-54860-230301124206-9971-9sDBf4KiJxejLsXjyV8+gA**server.ccl.net>
X-Original-From: "Welch, Bradley" <welchbr2 * msu.edu>
Content-Language: en-US
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset="utf-8"
Date: Wed, 1 Mar 2023 17:35:05 +0000
MIME-Version: 1.0


Sent to CCL by: "Welch, Bradley" [welchbr2~!~msu.edu]
Without any output I have to ask some generic questions.

How much memory per cpu have you assigned in your input file?

Does your computation get through the localization and mp2 transformations? Have you reached the ccsd iterations? Did the computation crash at the (T) portion?

Bradley Welch



> On Mar 1, 2023, at 10:26 AM, Nikunj Kumar nkk749**gmail.com <owner-chemistry a ccl.net> wrote:
> 
> 
> Sent to CCL by: "Nikunj  Kumar" [nkk749++gmail.com]
> Hello everyone,
> 
> I am trying to do single point calculation using DLPNO-CCSDT in ORCA 5.0.3. My 
> job runs for a while and it get terminated by itself showing the following 
> error: 
> ORCA finished by error termination in MDCI
> Calling Command: mpirun -np 12 --mca opal_common_ucx_opal_mem_hooks
> 
> 
> My system consist of 37 atoms/
> Can someone please help me on how to deal with this error.>      https://urldefense.com/v3/__http://www.ccl.net/cgi-bin/ccl/send_ccl_message__;!!HXCxUKc!3iZ3Y-RV1pIdZV5-eadYndkLH_WS2aX1Q65gBdiQ9LCK56uGxa2SVzXKTwXHRDc7aLgC_nmBkj0gB7r8-Qm3GfMFcQ$>      https://urldefense.com/v3/__http://www.ccl.net/cgi-bin/ccl/send_ccl_message__;!!HXCxUKc!3iZ3Y-RV1pIdZV5-eadYndkLH_WS2aX1Q65gBdiQ9LCK56uGxa2SVzXKTwXHRDc7aLgC_nmBkj0gB7r8-Qm3GfMFcQ$>      https://urldefense.com/v3/__http://www.ccl.net/chemistry/sub_unsub.shtml__;!!HXCxUKc!3iZ3Y-RV1pIdZV5-eadYndkLH_WS2aX1Q65gBdiQ9LCK56uGxa2SVzXKTwXHRDc7aLgC_nmBkj0gB7r8-QkkCtoYMw$ 
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>


From owner-chemistry@ccl.net Wed Mar  1 15:10:01 2023
From: "Tobias Kraemer Tobias.Kraemer],[mu.ie" <owner-chemistry##server.ccl.net>
To: CCL
Subject: CCL: [EXTERNAL] CCL: DLPNO-CCSDT job finished by error termination in MDCI
Message-Id: <-54861-230301140819-20712-fUQoG0NQjZnvwa9iUGCCNQ##server.ccl.net>
X-Original-From: Tobias Kraemer <Tobias.Kraemer:-:mu.ie>
Content-Language: en-GB
Content-Type: multipart/alternative;
	boundary="_000_DB8PR02MB55135D2F7C918247EB0FD8AF8BAD9DB8PR02MB5513eurp_"
Date: Wed, 1 Mar 2023 19:08:04 +0000
MIME-Version: 1.0


Sent to CCL by: Tobias Kraemer [Tobias.Kraemer]_[mu.ie]
--_000_DB8PR02MB55135D2F7C918247EB0FD8AF8BAD9DB8PR02MB5513eurp_
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Dear Nikunj,


This is potentially due to a memory issue. But it might be better to pose t=
hat question in the ORCA Forum. Without more specific detail it=92s hard to=
 tell what=92s going on.

Tobias

Dr Tobias Kr=E4mer
Assistant Professor of Inorganic Chemistry
Maynooth University, Maynooth, Co. Kildare, Ireland.
E: tobias.kraemer[]mu.ie<mailto:tobias.kraemer[]mu.ie> T: +353 (0)1 474 7517


> From: owner-chemistry+tobias.kraemer=3D=3Dmu.ie[]ccl.net <owner-chemistry+to=
bias.kraemer=3D=3Dmu.ie[]ccl.net> on behalf of Nikunj Kumar nkk749**gmail.co=
m <owner-chemistry[]ccl.net>
Date: Wednesday, 1 March 2023 at 18:26
To: Tobias Kraemer <Tobias.Kraemer[]mu.ie>
Subject: [EXTERNAL] CCL: DLPNO-CCSDT job finished by error termination in M=
DCI
*Warning*

This email originated from outside of Maynooth University's Mail System. Do=
 not reply, click links or open attachments unless you recognise the sender=
 and know the content is safe.

Sent to CCL by: "Nikunj  Kumar" [nkk749++gmail.com]
Hello everyone,

I am trying to do single point calculation using DLPNO-CCSDT in ORCA 5.0.3.=
 My
job runs for a while and it get terminated by itself showing the following
error:
ORCA finished by error termination in MDCI
Calling Command: mpirun -np 12 --mca opal_common_ucx_opal_mem_hooks


My system consist of 37 atoms/
Can someone please help me on how to deal with this error.



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<div class=3D"WordSection1">
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;mso-fareast-language=
:EN-US">Dear Nikunj,<o:p></o:p></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;mso-fareast-language=
:EN-US"><o:p>&nbsp;</o:p></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;mso-fareast-language=
:EN-US"><o:p>&nbsp;</o:p></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;mso-fareast-language=
:EN-US">This is potentially due to a memory issue. But it might be better t=
o pose that question in the ORCA Forum. Without more specific detail it=92s=
 hard to tell what=92s going on.<o:p></o:p></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;mso-fareast-language=
:EN-US"><o:p>&nbsp;</o:p></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;mso-fareast-language=
:EN-US">Tobias<o:p></o:p></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;mso-fareast-language=
:EN-US"><o:p>&nbsp;</o:p></span></p>
<div>
<div>
<p class=3D"MsoNormal"><b><span style=3D"font-family:&quot;Arial&quot;,sans=
-serif;color:black">Dr Tobias Kr=E4mer</span></b><span style=3D"color:black=
"><o:p></o:p></span></p>
<p class=3D"MsoNormal"><span style=3D"font-family:&quot;Arial&quot;,sans-se=
rif;color:black">Assistant Professor of Inorganic Chemistry</span><span sty=
le=3D"color:black"><o:p></o:p></span></p>
<p class=3D"MsoNormal"><span style=3D"font-family:&quot;Arial&quot;,sans-se=
rif;color:black">Maynooth University, Maynooth, Co. Kildare, Ireland.</span=
><span style=3D"color:black"><o:p></o:p></span></p>
<p class=3D"MsoNormal"><b><span style=3D"font-family:&quot;Arial&quot;,sans=
-serif;color:black">E:</span></b><span style=3D"font-family:&quot;Arial&quo=
t;,sans-serif;color:black">&nbsp;<a href=3D"mailto:tobias.kraemer[]mu.ie" ti=
tle=3D"mailto:tobias.kraemer[]mu.ie"><span style=3D"color:#0078D4">tobias.kr=
aemer[]mu.ie</span></a>&nbsp;<b>T:</b>&nbsp;+353
 (0)1 474 7517</span><span style=3D"color:black"><o:p></o:p></span></p>
</div>
</div>
<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;mso-fareast-language=
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<p class=3D"MsoNormal"><span style=3D"font-size:11.0pt;mso-fareast-language=
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<div style=3D"border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm =
0cm 0cm">
<p class=3D"MsoNormal" style=3D"margin-bottom:12.0pt"><b><span style=3D"fon=
t-size:12.0pt;color:black">From:
</span></b><span style=3D"font-size:12.0pt;color:black">owner-chemistry+tob=
ias.kraemer=3D=3Dmu.ie[]ccl.net &lt;owner-chemistry+tobias.kraemer=3D=3Dmu.i=
e[]ccl.net&gt; on behalf of Nikunj Kumar nkk749**gmail.com &lt;owner-chemist=
ry[]ccl.net&gt;<br>
<b>Date: </b>Wednesday, 1 March 2023 at 18:26<br>
<b>To: </b>Tobias Kraemer &lt;Tobias.Kraemer[]mu.ie&gt;<br>
<b>Subject: </b>[EXTERNAL] CCL: DLPNO-CCSDT job finished by error terminati=
on in MDCI<o:p></o:p></span></p>
</div>
<div>
<p class=3D"MsoNormal" style=3D"margin-bottom:12.0pt"><span style=3D"font-s=
ize:11.0pt">*Warning*<br>
<br>
This email originated from outside of Maynooth University's Mail System. Do=
 not reply, click links or open attachments unless you recognise the sender=
 and know the content is safe.<br>
<br>
Sent to CCL by: &quot;Nikunj&nbsp; Kumar&quot; [nkk749++gmail.com]<br>
Hello everyone,<br>
<br>
I am trying to do single point calculation using DLPNO-CCSDT in ORCA 5.0.3.=
 My<br>
job runs for a while and it get terminated by itself showing the following<=
br>
error:<br>
ORCA finished by error termination in MDCI<br>
Calling Command: mpirun -np 12 --mca opal_common_ucx_opal_mem_hooks<br>
<br>
<br>
My system consist of 37 atoms/<br>
Can someone please help me on how to deal with this error.<br>
<br>
<br>
<br>
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<br>
RTFI: <a href=3D"https://eur02.safelinks.protection.outlook.com/?url=3Dhttp=
%3A%2F%2Fwww.ccl.net%2Fchemistry%2Faboutccl%2Finstructions%2F&amp;data=3D05=
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reserved=3D0">
https://eur02.safelinks.protection.outlook.com/?url=3Dhttp%3A%2F%2Fwww.ccl.=
net%2Fchemistry%2Faboutccl%2Finstructions%2F&amp;data=3D05%7C01%7Ctobias.kr=
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data=3DZpATtt5mVcwoBaTCESNSbWrVozlfFI0bwH5qDiCTN8E%3D&amp;reserved=3D0</a><=
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<o:p></o:p></span></p>
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