Entering Gaussian System, Link 0=g16
Input=1.3.com
Output=1.3.log
Initial command:
/home/user/g16/l1.exe "/home/user/MD/TaskServer/Tasks/172.16.0.39-32000-task158390/Gau-33692.inp" -scrdir="/home/user/MD/TaskServer/Tasks/172.16.0.39-32000-task158390/"
Entering Link 1 = /home/user/g16/l1.exe PID= 33693.
Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 16 program. It is based on
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 16, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019.
******************************************
Gaussian 16: ES64L-G16RevC.01 3-Jul-2019
26-Nov-2025
******************************************
%Chk=gaussian
%NProcShared=10
Will use up to 10 processors via shared memory.
%Mem=20GB
-------------------------------------------
#P CCSD(T,T1Diag)/Aug-cc-pVTZ SCF=DIRECT SP
-------------------------------------------
1/38=1,172=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,7=10,11=9,25=1,30=1/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=4,9=120000,10=1/1,4;
9/5=7,14=2,36=1/13;
6/7=2,8=2,9=2,10=2/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Nov 26 23:00:11 2025, MaxMem= 2684354560 cpu: 0.1 elap: 0.1
(Enter /home/user/g16/l101.exe)
-----------------------------------------
Gaussian calculation from MedeA stage 1.3
-----------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
C 3.83936 3.3806 4.3261
C 4.36157 4.56438 3.48695
C 5.71751 4.33111 2.78843
F 3.41935 4.85203 2.51268
F 2.63402 3.70804 4.85811
F 3.67809 2.25397 3.58969
F 6.0694 5.45609 2.11076
F 6.68968 4.0699 3.69996
F 5.67129 3.30908 1.90257
F 4.69105 3.1073 5.34795
H 4.47102 5.43713 4.1563
H 5.24156 7.67496 3.76323
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
NAtoms= 12 NQM= 12 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 12 12 12 19 19 19 19 19 19 19
AtmWgt= 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032
NucSpn= 0 0 0 1 1 1 1 1 1 1
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 2.6288670 2.6288670 2.6288670 2.6288670 2.6288670 2.6288670 2.6288670
AtZNuc= 6.0000000 6.0000000 6.0000000 9.0000000 9.0000000 9.0000000 9.0000000 9.0000000 9.0000000 9.0000000
Atom 11 12
IAtWgt= 1 1
AtmWgt= 1.0078250 1.0078250
NucSpn= 1 1
AtZEff= -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460
AtZNuc= 1.0000000 1.0000000
Leave Link 101 at Wed Nov 26 23:00:11 2025, MaxMem= 2684354560 cpu: 0.5 elap: 0.5
(Enter /home/user/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 3.839360 3.380600 4.326100
2 6 0 4.361570 4.564380 3.486950
3 6 0 5.717510 4.331110 2.788430
4 9 0 3.419350 4.852030 2.512680
5 9 0 2.634020 3.708040 4.858110
6 9 0 3.678090 2.253970 3.589690
7 9 0 6.069400 5.456090 2.110760
8 9 0 6.689680 4.069900 3.699960
9 9 0 5.671290 3.309080 1.902570
10 9 0 4.691050 3.107300 5.347950
11 1 0 4.471020 5.437130 4.156300
12 1 0 5.241560 7.674960 3.763230
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.542145 0.000000
3 C 2.606788 1.543022 0.000000
4 F 2.372764 1.385541 2.372538 0.000000
5 F 1.357607 2.365973 3.765595 2.725160 0.000000
6 F 1.355582 2.411575 3.019232 2.824325 2.193921
7 F 3.766758 2.367642 1.359648 2.747580 4.733439
8 F 2.998585 2.389556 1.358025 3.566009 4.233277
9 F 3.038845 2.408611 1.353303 2.797170 4.256688
10 F 1.358030 2.386412 3.017031 3.563714 2.198228
11 H 2.158041 1.105306 2.155942 2.037115 2.618560
12 H 4.552419 3.244445 3.515408 3.585144 4.871805
6 7 8 9 10
6 F 0.000000
7 F 4.261358 0.000000
8 F 3.518442 2.198142 0.000000
9 F 2.816465 2.193510 2.201494 0.000000
10 F 2.201304 4.230374 2.763511 3.587789 0.000000
11 H 3.329008 2.596038 2.645754 3.323935 2.626128
12 H 5.644616 2.887795 3.885552 4.765253 4.865996
11 12
11 H 0.000000
12 H 2.399191 0.000000
Stoichiometry C3H2F7(2)
Framework group C1[X(C3H2F7)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.325229 -0.122102 -0.064485
2 6 0 -0.007554 0.589896 -0.372636
3 6 0 -1.279199 -0.188863 0.024064
4 9 0 -0.016398 1.800462 0.301290
5 9 0 2.355868 0.679846 -0.435644
6 9 0 1.469964 -0.404278 1.253480
7 9 0 -2.374154 0.537035 -0.326350
8 9 0 -1.338484 -1.378066 -0.629017
9 9 0 -1.344596 -0.424280 1.355129
10 9 0 1.420013 -1.281806 -0.764734
11 1 0 -0.051652 0.778842 -1.460780
12 1 0 -1.729130 1.787355 -2.848255
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9385227 0.9992773 0.8973038
Leave Link 202 at Wed Nov 26 23:00:11 2025, MaxMem= 2684354560 cpu: 0.1 elap: 0.1
(Enter /home/user/g16/l301.exe)
Standard basis: Aug-CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 30 primitive shells out of 322 were deleted.
There are 600 symmetry adapted cartesian basis functions of A symmetry.
There are 506 symmetry adapted basis functions of A symmetry.
506 basis functions, 774 primitive gaussians, 600 cartesian basis functions
42 alpha electrons 41 beta electrons
nuclear repulsion energy 664.1844221819 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 12 NActive= 12 NUniq= 12 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.
Leave Link 301 at Wed Nov 26 23:00:12 2025, MaxMem= 2684354560 cpu: 0.3 elap: 0.2
(Enter /home/user/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 506 RedAO= T EigKep= 1.76D-05 NBF= 506
NBsUse= 506 1.00D-06 EigRej= -1.00D+00 NBFU= 506
Leave Link 302 at Wed Nov 26 23:00:13 2025, MaxMem= 2684354560 cpu: 2.8 elap: 0.9
(Enter /home/user/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Nov 26 23:00:13 2025, MaxMem= 2684354560 cpu: 0.3 elap: 0.2
(Enter /home/user/g16/l401.exe)
ExpMin= 2.53D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 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.
Harris En= -810.920042707080
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000
Leave Link 401 at Wed Nov 26 23:00:16 2025, MaxMem= 2684354560 cpu: 25.8 elap: 3.2
(Enter /home/user/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 2684354560 LenX= 2683623482 LenY= 2683262882
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.
Fock matrices will be formed incrementally for 20 cycles.
Cycle 1 Pass 1 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 960000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
E= -810.860676137477
DIIS: error= 1.95D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -810.860676137477 IErMin= 1 ErrMin= 1.95D-02
ErrMax= 1.95D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D+00 BMatP= 3.83D+00
IDIUse=3 WtCom= 8.05D-01 WtEn= 1.95D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.673 Goal= None Shift= 0.000
Gap= 0.609 Goal= None Shift= 0.000
GapD= 0.609 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=1.25D-03 MaxDP=6.40D-02 OVMax= 8.77D-02
Cycle 2 Pass 1 IDiag 1:
RMSU= 1.25D-03 CP: 1.00D+00
E= -811.052590906687 Delta-E= -0.191914769210 Rises=F Damp=F
DIIS: error= 5.81D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -811.052590906687 IErMin= 2 ErrMin= 5.81D-03
ErrMax= 5.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-01 BMatP= 3.83D+00
IDIUse=3 WtCom= 9.42D-01 WtEn= 5.81D-02
Coeff-Com: 0.467D-01 0.953D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.440D-01 0.956D+00
Gap= 0.554 Goal= None Shift= 0.000
Gap= 0.588 Goal= None Shift= 0.000
RMSDP=3.15D-04 MaxDP=2.18D-02 DE=-1.92D-01 OVMax= 3.27D-02
Cycle 3 Pass 1 IDiag 1:
RMSU= 3.13D-04 CP: 1.00D+00 1.03D+00
E= -811.071150488180 Delta-E= -0.018559581493 Rises=F Damp=F
DIIS: error= 3.55D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -811.071150488180 IErMin= 3 ErrMin= 3.55D-03
ErrMax= 3.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-02 BMatP= 1.68D-01
IDIUse=3 WtCom= 9.65D-01 WtEn= 3.55D-02
Coeff-Com: -0.300D-01 0.352D+00 0.678D+00
Coeff-En: 0.000D+00 0.136D-01 0.986D+00
Coeff: -0.289D-01 0.340D+00 0.689D+00
Gap= 0.556 Goal= None Shift= 0.000
Gap= 0.591 Goal= None Shift= 0.000
RMSDP=1.35D-04 MaxDP=9.30D-03 DE=-1.86D-02 OVMax= 1.03D-02
Cycle 4 Pass 1 IDiag 1:
RMSU= 1.06D-04 CP: 1.01D+00 1.08D+00 8.24D-01
E= -811.078640658065 Delta-E= -0.007490169885 Rises=F Damp=F
DIIS: error= 4.38D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -811.078640658065 IErMin= 4 ErrMin= 4.38D-04
ErrMax= 4.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-04 BMatP= 5.67D-02
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.38D-03
Coeff-Com: -0.105D-02-0.185D-01 0.627D-02 0.101D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.105D-02-0.185D-01 0.625D-02 0.101D+01
Gap= 0.556 Goal= None Shift= 0.000
Gap= 0.590 Goal= None Shift= 0.000
RMSDP=2.70D-05 MaxDP=5.56D-03 DE=-7.49D-03 OVMax= 7.12D-03
Cycle 5 Pass 1 IDiag 1:
RMSU= 2.14D-05 CP: 1.01D+00 1.08D+00 8.51D-01 1.12D+00
E= -811.078817565668 Delta-E= -0.000176907603 Rises=F Damp=F
DIIS: error= 1.29D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -811.078817565668 IErMin= 5 ErrMin= 1.29D-04
ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-05 BMatP= 4.55D-04
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03
Coeff-Com: 0.292D-02-0.400D-01-0.736D-01 0.155D+00 0.956D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.291D-02-0.399D-01-0.735D-01 0.155D+00 0.956D+00
Gap= 0.556 Goal= None Shift= 0.000
Gap= 0.591 Goal= None Shift= 0.000
RMSDP=1.25D-05 MaxDP=2.49D-03 DE=-1.77D-04 OVMax= 3.02D-03
Cycle 6 Pass 1 IDiag 1:
RMSU= 7.07D-06 CP: 1.01D+00 1.08D+00 8.61D-01 1.20D+00 1.17D+00
E= -811.078843844128 Delta-E= -0.000026278459 Rises=F Damp=F
DIIS: error= 3.64D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -811.078843844128 IErMin= 6 ErrMin= 3.64D-05
ErrMax= 3.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-06 BMatP= 7.27D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.310D-03-0.219D-02-0.453D-02-0.479D-01 0.602D-01 0.994D+00
Coeff: 0.310D-03-0.219D-02-0.453D-02-0.479D-01 0.602D-01 0.994D+00
Gap= 0.556 Goal= None Shift= 0.000
Gap= 0.591 Goal= None Shift= 0.000
RMSDP=2.92D-06 MaxDP=6.04D-04 DE=-2.63D-05 OVMax= 7.23D-04
Cycle 7 Pass 1 IDiag 1:
RMSU= 1.51D-06 CP: 1.01D+00 1.08D+00 8.61D-01 1.20D+00 1.26D+00
CP: 1.22D+00
E= -811.078845306368 Delta-E= -0.000001462241 Rises=F Damp=F
DIIS: error= 1.12D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -811.078845306368 IErMin= 7 ErrMin= 1.12D-05
ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-07 BMatP= 4.04D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.224D-03 0.360D-02 0.717D-02-0.284D-01-0.834D-01 0.221D+00
Coeff-Com: 0.880D+00
Coeff: -0.224D-03 0.360D-02 0.717D-02-0.284D-01-0.834D-01 0.221D+00
Coeff: 0.880D+00
Gap= 0.556 Goal= None Shift= 0.000
Gap= 0.591 Goal= None Shift= 0.000
RMSDP=8.54D-07 MaxDP=1.43D-04 DE=-1.46D-06 OVMax= 1.76D-04
Cycle 8 Pass 1 IDiag 1:
RMSU= 4.58D-07 CP: 1.01D+00 1.08D+00 8.60D-01 1.21D+00 1.28D+00
CP: 1.30D+00 1.06D+00
E= -811.078845469237 Delta-E= -0.000000162869 Rises=F Damp=F
DIIS: error= 3.26D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -811.078845469237 IErMin= 8 ErrMin= 3.26D-06
ErrMax= 3.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-08 BMatP= 6.37D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.236D-04 0.162D-03 0.503D-03 0.335D-02-0.412D-02-0.849D-01
Coeff-Com: 0.100D-02 0.108D+01
Coeff: -0.236D-04 0.162D-03 0.503D-03 0.335D-02-0.412D-02-0.849D-01
Coeff: 0.100D-02 0.108D+01
Gap= 0.556 Goal= None Shift= 0.000
Gap= 0.591 Goal= None Shift= 0.000
RMSDP=3.06D-07 MaxDP=2.88D-05 DE=-1.63D-07 OVMax= 3.73D-05
Cycle 9 Pass 1 IDiag 1:
RMSU= 1.82D-07 CP: 1.01D+00 1.08D+00 8.60D-01 1.21D+00 1.28D+00
CP: 1.31D+00 1.15D+00 1.32D+00
E= -811.078845484983 Delta-E= -0.000000015746 Rises=F Damp=F
DIIS: error= 1.46D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -811.078845484983 IErMin= 9 ErrMin= 1.46D-06
ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 3.49D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.188D-04-0.271D-03-0.602D-03 0.119D-02 0.659D-02 0.466D-02
Coeff-Com: -0.639D-01-0.233D+00 0.128D+01
Coeff: 0.188D-04-0.271D-03-0.602D-03 0.119D-02 0.659D-02 0.466D-02
Coeff: -0.639D-01-0.233D+00 0.128D+01
Gap= 0.556 Goal= None Shift= 0.000
Gap= 0.591 Goal= None Shift= 0.000
RMSDP=1.58D-07 MaxDP=2.05D-05 DE=-1.57D-08 OVMax= 2.22D-05
Cycle 10 Pass 1 IDiag 1:
RMSU= 6.21D-08 CP: 1.01D+00 1.08D+00 8.60D-01 1.21D+00 1.28D+00
CP: 1.31D+00 1.16D+00 1.50D+00 1.61D+00
E= -811.078845487373 Delta-E= -0.000000002390 Rises=F Damp=F
DIIS: error= 6.20D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -811.078845487373 IErMin=10 ErrMin= 6.20D-07
ErrMax= 6.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-10 BMatP= 3.47D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.831D-06 0.928D-05-0.171D-05-0.505D-03-0.606D-05 0.868D-02
Coeff-Com: 0.593D-02-0.948D-01-0.134D+00 0.121D+01
Coeff: 0.831D-06 0.928D-05-0.171D-05-0.505D-03-0.606D-05 0.868D-02
Coeff: 0.593D-02-0.948D-01-0.134D+00 0.121D+01
Gap= 0.556 Goal= None Shift= 0.000
Gap= 0.591 Goal= None Shift= 0.000
RMSDP=7.80D-08 MaxDP=1.03D-05 DE=-2.39D-09 OVMax= 1.10D-05
Cycle 11 Pass 1 IDiag 1:
RMSU= 2.36D-08 CP: 1.01D+00 1.08D+00 8.60D-01 1.21D+00 1.28D+00
CP: 1.31D+00 1.17D+00 1.57D+00 1.89D+00 1.72D+00
E= -811.078845487931 Delta-E= -0.000000000558 Rises=F Damp=F
DIIS: error= 3.04D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -811.078845487931 IErMin=11 ErrMin= 3.04D-07
ErrMax= 3.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-10 BMatP= 7.09D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.486D-05 0.750D-04 0.162D-03-0.395D-03-0.180D-02 0.501D-04
Coeff-Com: 0.182D-01 0.485D-01-0.368D+00 0.187D+00 0.112D+01
Coeff: -0.486D-05 0.750D-04 0.162D-03-0.395D-03-0.180D-02 0.501D-04
Coeff: 0.182D-01 0.485D-01-0.368D+00 0.187D+00 0.112D+01
Gap= 0.556 Goal= None Shift= 0.000
Gap= 0.591 Goal= None Shift= 0.000
RMSDP=4.90D-08 MaxDP=6.19D-06 DE=-5.58D-10 OVMax= 6.93D-06
Cycle 12 Pass 1 IDiag 1:
RMSU= 1.03D-08 CP: 1.01D+00 1.08D+00 8.60D-01 1.21D+00 1.28D+00
CP: 1.31D+00 1.17D+00 1.60D+00 2.03D+00 2.24D+00
CP: 1.68D+00
E= -811.078845488082 Delta-E= -0.000000000151 Rises=F Damp=F
DIIS: error= 1.26D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -811.078845488082 IErMin=12 ErrMin= 1.26D-07
ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-11 BMatP= 2.16D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.176D-06-0.867D-05-0.125D-04 0.175D-03 0.852D-04-0.222D-02
Coeff-Com: -0.301D-02 0.204D-01 0.677D-01-0.321D+00-0.131D+00 0.137D+01
Coeff: 0.176D-06-0.867D-05-0.125D-04 0.175D-03 0.852D-04-0.222D-02
Coeff: -0.301D-02 0.204D-01 0.677D-01-0.321D+00-0.131D+00 0.137D+01
Gap= 0.556 Goal= None Shift= 0.000
Gap= 0.591 Goal= None Shift= 0.000
RMSDP=2.60D-08 MaxDP=3.30D-06 DE=-1.51D-10 OVMax= 3.72D-06
Cycle 13 Pass 1 IDiag 1:
RMSU= 4.89D-09 CP: 1.01D+00 1.08D+00 8.60D-01 1.21D+00 1.28D+00
CP: 1.31D+00 1.17D+00 1.62D+00 2.09D+00 2.50D+00
CP: 2.21D+00 1.63D+00
E= -811.078845488096 Delta-E= -0.000000000014 Rises=F Damp=F
DIIS: error= 3.84D-08 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -811.078845488096 IErMin=13 ErrMin= 3.84D-08
ErrMax= 3.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-12 BMatP= 3.62D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.603D-06-0.851D-05-0.186D-04 0.216D-04 0.222D-03 0.421D-03
Coeff-Com: -0.162D-02-0.109D-01 0.350D-01 0.373D-01-0.108D+00-0.262D+00
Coeff-Com: 0.131D+01
Coeff: 0.603D-06-0.851D-05-0.186D-04 0.216D-04 0.222D-03 0.421D-03
Coeff: -0.162D-02-0.109D-01 0.350D-01 0.373D-01-0.108D+00-0.262D+00
Coeff: 0.131D+01
Gap= 0.556 Goal= None Shift= 0.000
Gap= 0.591 Goal= None Shift= 0.000
RMSDP=5.91D-09 MaxDP=6.11D-07 DE=-1.39D-11 OVMax= 7.31D-07
SCF Done: E(UHF) = -811.078845488 A.U. after 13 cycles
NFock= 13 Conv=0.59D-08 -V/T= 2.0017
= 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000
= 0.00000000000
KE= 8.096837815285D+02 PE=-3.260782911983D+03 EE= 9.758358627843D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Wed Nov 26 23:07:03 2025, MaxMem= 2684354560 cpu: 3939.2 elap: 407.3
(Enter /home/user/g16/l801.exe)
Windowed orbitals will be sorted by symmetry type.
ExpMin= 2.53D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 2.29D-04
Largest core mixing into a valence orbital is 3.86D-05
Largest valence mixing into a core orbital is 2.29D-04
Largest core mixing into a valence orbital is 3.87D-05
Range of M.O.s used for correlation: 11 506
NBasis= 506 NAE= 42 NBE= 41 NFC= 10 NFV= 0
NROrb= 496 NOA= 32 NOB= 31 NVA= 464 NVB= 465
**** Warning!!: The largest alpha MO coefficient is 0.42234927D+02
**** Warning!!: The largest beta MO coefficient is 0.42236629D+02
Leave Link 801 at Wed Nov 26 23:07:04 2025, MaxMem= 2684354560 cpu: 1.4 elap: 0.4
(Enter /home/user/g16/l804.exe)
Open-shell transformation, MDV= 2684354560 ITran=4 ISComp=1.
Unit 1 TFree= 25416141 TCopy= 5092675.
Semi-Direct transformation.
ModeAB= 4 MOrb= 32 LenV= 2677327912
LASXX= 1876142072 LTotXX= 1876142072 LenRXX= 3771326328
LTotAB= 1895184256 MaxLAS= 2713413632 LenRXY= 0
NonZer= 5647468400 LenScr= 11339231232 LnRSAI= 2713413632
LnScr1= 5448109568 LExtra= 0 Total= 23272080760
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 10
JobTyp=1 Pass 1: I= 1 to 32.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 20.
Begin second half transformation for I= 30.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 31 LenV= 2677327912
LASXX= 1819857945 LTotXX= 1819857945 LenRXX= 3428456625
LTotAB= 1608598680 MaxLAS= 2628619456 LenRXY= 0
NonZer= 5248314570 LenScr= 10537793024 LnRSAI= 2628619456
LnScr1= 5277855744 LExtra= 0 Total= 21872724849
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 10
JobTyp=2 Pass 1: I= 1 to 31.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 20.
Begin second half transformation for I= 30.