loos/Ec
2
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
60fecd136f
Ec/output/MP5/tetrazine_MP5.out

549 lines
28 KiB
Plaintext
Raw Blame History

Entering Gaussian System, Link 0=g09
Input=tetrazine_MP5.inp
Output=tetrazine_MP5.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145065/Gau-5276.inp" -scrdir="/mnt/beegfs/tmpdir/1145065/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5277.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
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 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
3-Nov-2020
******************************************
%nproc=8
Will use up to 8 processors via shared memory.
-------------------------------
#p MP5/cc-pvdz pop=full unit=au
-------------------------------
1/20=1,38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,25=1,30=1,116=2/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=5,10=1/1,4;
9/5=5/16,15;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Nov 3 16:53:46 2020, MaxMem= 0 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
---------
tetrazine
---------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 0. 2.38208
C 0. 0. -2.38208
N 2.25673 0. 1.24973
N -2.25673 0. 1.24973
N 2.25673 0. -1.24973
N -2.25673 0. -1.24973
H 0. 0. 4.41851
H 0. 0. -4.41851
NAtoms= 8 NQM= 8 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
IAtWgt= 12 12 14 14 14 14 1 1
AtmWgt= 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250
NucSpn= 0 0 2 2 2 2 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 2.0440000 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.4037610 0.4037610 0.4037610 0.4037610 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 7.0000000 7.0000000 7.0000000 7.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Nov 3 16:53:47 2020, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 1.260543
2 6 0 0.000000 0.000000 -1.260543
3 7 0 1.194211 0.000000 0.661330
4 7 0 -1.194211 0.000000 0.661330
5 7 0 1.194211 0.000000 -0.661330
6 7 0 -1.194211 0.000000 -0.661330
7 1 0 0.000000 0.000000 2.338174
8 1 0 0.000000 0.000000 -2.338174
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 2.521087 0.000000
3 N 1.336113 2.262684 0.000000
4 N 1.336113 2.262684 2.388423 0.000000
5 N 2.262684 1.336113 1.322660 2.730200 0.000000
6 N 2.262684 1.336113 2.730200 1.322660 2.388423
7 H 1.077631 3.598718 2.058628 2.058628 3.228493
8 H 3.598718 1.077631 3.228493 3.228493 2.058628
6 7 8
6 N 0.000000
7 H 3.228493 0.000000
8 H 2.058628 4.676349 0.000000
Stoichiometry C2H2N4
Framework group D2H[C2"(HC.CH),SG(N4)]
Deg. of freedom 4
Full point group D2H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 1.260543
2 6 0 0.000000 0.000000 -1.260543
3 7 0 0.000000 1.194211 0.661330
4 7 0 0.000000 -1.194211 0.661330
5 7 0 0.000000 1.194211 -0.661330
6 7 0 0.000000 -1.194211 -0.661330
7 1 0 0.000000 0.000000 2.338174
8 1 0 0.000000 0.000000 -2.338174
---------------------------------------------------------------------
Rotational constants (GHZ): 6.8616833 6.3266151 3.2916475
Leave Link 202 at Tue Nov 3 16:53:47 2020, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 12 primitive shells out of 142 were deleted.
There are 22 symmetry adapted cartesian basis functions of AG symmetry.
There are 5 symmetry adapted cartesian basis functions of B1G symmetry.
There are 8 symmetry adapted cartesian basis functions of B2G symmetry.
There are 15 symmetry adapted cartesian basis functions of B3G symmetry.
There are 5 symmetry adapted cartesian basis functions of AU symmetry.
There are 22 symmetry adapted cartesian basis functions of B1U symmetry.
There are 15 symmetry adapted cartesian basis functions of B2U symmetry.
There are 8 symmetry adapted cartesian basis functions of B3U symmetry.
There are 20 symmetry adapted basis functions of AG symmetry.
There are 5 symmetry adapted basis functions of B1G symmetry.
There are 8 symmetry adapted basis functions of B2G symmetry.
There are 14 symmetry adapted basis functions of B3G symmetry.
There are 5 symmetry adapted basis functions of AU symmetry.
There are 20 symmetry adapted basis functions of B1U symmetry.
There are 14 symmetry adapted basis functions of B2U symmetry.
There are 8 symmetry adapted basis functions of B3U symmetry.
94 basis functions, 212 primitive gaussians, 100 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 212.8576748110 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+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 Tue Nov 3 16:53:48 2020, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/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= 94 RedAO= T EigKep= 2.15D-03 NBF= 20 5 8 14 5 20 14 8
NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 20 5 8 14 5 20 14 8
Leave Link 302 at Tue Nov 3 16:54:07 2020, MaxMem= 33554432 cpu: 18.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Nov 3 16:54:09 2020, MaxMem= 33554432 cpu: 1.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -294.758814856445
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Alpha Orbitals:
Occupied (B1U) (B3G) (B2U) (AG) (B1U) (AG) (AG) (B2U) (B1U)
(B3G) (AG) (B2U) (AG) (B1U) (B3U) (B1G) (B2U)
(AG) (B2G) (B1U) (B3G)
Virtual (AU) (B3U) (B2G) (B1U) (AG) (B3G) (AG) (B1U) (B2U)
(B1U) (B3G) (B2U) (B3U) (AG) (B2G) (AG) (B3G)
(B1U) (B2U) (AG) (B1U) (B1G) (B3U) (AG) (B1U)
(B3G) (AU) (B1U) (AG) (B2G) (B2U) (B3U) (B1G)
(B2G) (B3G) (B1U) (AU) (B2U) (AG) (AG) (B3G) (B3U)
(B2U) (B1G) (B3G) (B2U) (AG) (B1U) (B3U) (B2G)
(B1U) (B1U) (B2U) (AG) (B3U) (B3G) (B1G) (AU)
(B2G) (AG) (B2U) (B1U) (AG) (B3G) (B2G) (B2U)
(AU) (AG) (B1U) (B1U) (B3G) (B3G) (B1U)
Beta Orbitals:
Occupied (B1U) (B3G) (B2U) (AG) (B1U) (AG) (AG) (B2U) (B1U)
(B3G) (AG) (B2U) (AG) (B1U) (B3U) (B1G) (B2U)
(AG) (B2G) (B1U) (B3G)
Virtual (AU) (B3U) (B2G) (B1U) (AG) (B3G) (AG) (B1U) (B2U)
(B1U) (B3G) (B2U) (B3U) (AG) (B2G) (AG) (B3G)
(B1U) (B2U) (AG) (B1U) (B1G) (B3U) (AG) (B1U)
(B3G) (AU) (B1U) (AG) (B2G) (B2U) (B3U) (B1G)
(B2G) (B3G) (B1U) (AU) (B2U) (AG) (AG) (B3G) (B3U)
(B2U) (B1G) (B3G) (B2U) (AG) (B1U) (B3U) (B2G)
(B1U) (B1U) (B2U) (AG) (B3U) (B3G) (B1G) (AU)
(B2G) (AG) (B2U) (B1U) (AG) (B3G) (B2G) (B2U)
(AU) (AG) (B1U) (B1U) (B3G) (B3G) (B1U)
The electronic state of the initial guess is 1-AG.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Leave Link 401 at Tue Nov 3 16:54:23 2020, MaxMem= 33554432 cpu: 14.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11339634.
IVT= 50706 IEndB= 50706 NGot= 33554432 MDV= 30879505
LenX= 30879505 LenY= 30869064
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.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -294.526372633994
DIIS: error= 4.48D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -294.526372633994 IErMin= 1 ErrMin= 4.48D-02
ErrMax= 4.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-01 BMatP= 6.37D-01
IDIUse=3 WtCom= 5.52D-01 WtEn= 4.48D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.444 Goal= None Shift= 0.000
Gap= 0.444 Goal= None Shift= 0.000
GapD= 0.444 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=3.73D-03 MaxDP=4.46D-02 OVMax= 6.91D-02
Cycle 2 Pass 1 IDiag 1:
E= -294.612876483142 Delta-E= -0.086503849147 Rises=F Damp=F
DIIS: error= 5.41D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -294.612876483142 IErMin= 2 ErrMin= 5.41D-03
ErrMax= 5.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 6.37D-01
IDIUse=3 WtCom= 9.46D-01 WtEn= 5.41D-02
Coeff-Com: -0.218D-01 0.102D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.206D-01 0.102D+01
Gap= 0.447 Goal= None Shift= 0.000
Gap= 0.447 Goal= None Shift= 0.000
RMSDP=7.24D-04 MaxDP=9.11D-03 DE=-8.65D-02 OVMax= 1.04D-02
Cycle 3 Pass 1 IDiag 1:
E= -294.615467440880 Delta-E= -0.002590957738 Rises=F Damp=F
DIIS: error= 1.47D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -294.615467440880 IErMin= 3 ErrMin= 1.47D-03
ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-04 BMatP= 1.23D-02
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02
Coeff-Com: -0.148D-01 0.114D+00 0.901D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.145D-01 0.112D+00 0.902D+00
Gap= 0.450 Goal= None Shift= 0.000
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=1.69D-04 MaxDP=2.77D-03 DE=-2.59D-03 OVMax= 3.71D-03
Cycle 4 Pass 1 IDiag 1:
E= -294.615707191040 Delta-E= -0.000239750160 Rises=F Damp=F
DIIS: error= 6.77D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -294.615707191040 IErMin= 4 ErrMin= 6.77D-04
ErrMax= 6.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 8.97D-04
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.77D-03
Coeff-Com: -0.229D-02-0.277D-01 0.176D+00 0.854D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.227D-02-0.275D-01 0.174D+00 0.855D+00
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=5.43D-05 MaxDP=8.35D-04 DE=-2.40D-04 OVMax= 2.03D-03
Cycle 5 Pass 1 IDiag 1:
E= -294.615739433274 Delta-E= -0.000032242234 Rises=F Damp=F
DIIS: error= 1.50D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -294.615739433274 IErMin= 5 ErrMin= 1.50D-04
ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-06 BMatP= 1.14D-04
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03
Coeff-Com: 0.997D-03-0.132D-01-0.765D-01 0.857D-01 0.100D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.995D-03-0.131D-01-0.764D-01 0.856D-01 0.100D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=2.17D-05 MaxDP=3.37D-04 DE=-3.22D-05 OVMax= 4.92D-04
Cycle 6 Pass 1 IDiag 1:
E= -294.615742799297 Delta-E= -0.000003366023 Rises=F Damp=F
DIIS: error= 3.73D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -294.615742799297 IErMin= 6 ErrMin= 3.73D-05
ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-07 BMatP= 9.41D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.261D-03-0.256D-03-0.177D-01-0.141D-01 0.763D-01 0.955D+00
Coeff: 0.261D-03-0.256D-03-0.177D-01-0.141D-01 0.763D-01 0.955D+00
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=4.44D-06 MaxDP=6.86D-05 DE=-3.37D-06 OVMax= 2.01D-04
Cycle 7 Pass 1 IDiag 1:
E= -294.615743025930 Delta-E= -0.000000226633 Rises=F Damp=F
DIIS: error= 1.55D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -294.615743025930 IErMin= 7 ErrMin= 1.55D-05
ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-08 BMatP= 4.16D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.173D-03 0.152D-02 0.116D-01 0.479D-02-0.156D+00-0.242D+00
Coeff-Com: 0.138D+01
Coeff: -0.173D-03 0.152D-02 0.116D-01 0.479D-02-0.156D+00-0.242D+00
Coeff: 0.138D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=2.76D-06 MaxDP=4.89D-05 DE=-2.27D-07 OVMax= 1.01D-04
Cycle 8 Pass 1 IDiag 1:
E= -294.615743072650 Delta-E= -0.000000046720 Rises=F Damp=F
DIIS: error= 3.24D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -294.615743072650 IErMin= 8 ErrMin= 3.24D-06
ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 7.57D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.357D-04-0.388D-03-0.264D-02 0.619D-03 0.373D-01 0.284D-01
Coeff-Com: -0.375D+00 0.131D+01
Coeff: 0.357D-04-0.388D-03-0.264D-02 0.619D-03 0.373D-01 0.284D-01
Coeff: -0.375D+00 0.131D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=5.16D-07 MaxDP=7.95D-06 DE=-4.67D-08 OVMax= 1.44D-05
Cycle 9 Pass 1 IDiag 1:
E= -294.615743073675 Delta-E= -0.000000001025 Rises=F Damp=F
DIIS: error= 4.41D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -294.615743073675 IErMin= 9 ErrMin= 4.41D-07
ErrMax= 4.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-11 BMatP= 1.58D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.827D-07 0.917D-05 0.165D-05-0.208D-03-0.603D-03 0.471D-02
Coeff-Com: 0.113D-01-0.207D+00 0.119D+01
Coeff: 0.827D-07 0.917D-05 0.165D-05-0.208D-03-0.603D-03 0.471D-02
Coeff: 0.113D-01-0.207D+00 0.119D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=7.51D-08 MaxDP=8.61D-07 DE=-1.03D-09 OVMax= 1.44D-06
Cycle 10 Pass 1 IDiag 1:
E= -294.615743073705 Delta-E= -0.000000000029 Rises=F Damp=F
DIIS: error= 4.65D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -294.615743073705 IErMin=10 ErrMin= 4.65D-08
ErrMax= 4.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-13 BMatP= 3.16D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.101D-05 0.933D-05 0.745D-04 0.332D-04-0.960D-03-0.186D-02
Coeff-Com: 0.854D-02 0.764D-02-0.264D+00 0.125D+01
Coeff: -0.101D-05 0.933D-05 0.745D-04 0.332D-04-0.960D-03-0.186D-02
Coeff: 0.854D-02 0.764D-02-0.264D+00 0.125D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=1.52D-08 MaxDP=1.21D-07 DE=-2.92D-11 OVMax= 3.20D-07
Cycle 11 Pass 1 IDiag 1:
E= -294.615743073695 Delta-E= 0.000000000010 Rises=F Damp=F
DIIS: error= 5.15D-09 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=10 EnMin= -294.615743073705 IErMin=11 ErrMin= 5.15D-09
ErrMax= 5.15D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-14 BMatP= 8.60D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.247D-06-0.252D-05-0.189D-04-0.373D-05 0.252D-03 0.373D-03
Coeff-Com: -0.232D-02 0.198D-02 0.414D-01-0.297D+00 0.126D+01
Coeff: 0.247D-06-0.252D-05-0.189D-04-0.373D-05 0.252D-03 0.373D-03
Coeff: -0.232D-02 0.198D-02 0.414D-01-0.297D+00 0.126D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=2.27D-09 MaxDP=2.30D-08 DE= 9.55D-12 OVMax= 4.31D-08
SCF Done: E(UHF) = -294.615743074 A.U. after 11 cycles
NFock= 11 Conv=0.23D-08 -V/T= 2.0015
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 2.941834373279D+02 PE=-1.114834701625D+03 EE= 3.131778464127D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Nov 3 16:59:29 2020, MaxMem= 33554432 cpu: 305.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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 1.17D-04
Largest core mixing into a valence orbital is 5.64D-05
Largest valence mixing into a core orbital is 1.17D-04
Largest core mixing into a valence orbital is 5.64D-05
Range of M.O.s used for correlation: 7 94
NBasis= 94 NAE= 21 NBE= 21 NFC= 6 NFV= 0
NROrb= 88 NOA= 15 NOB= 15 NVA= 73 NVB= 73
Leave Link 801 at Tue Nov 3 16:59:35 2020, MaxMem= 33554432 cpu: 5.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1.
Semi-Direct transformation.
ModeAB= 4 MOrb= 88 LenV= 33155626
LASXX= 7927671 LTotXX= 7927671 LenRXX= 23262727
LTotAB= 15335056 MaxLAS= 6375248 LenRXY= 0
NonZer= 31190398 LenScr= 47185920 LnRSAI= 12607232
LnScr1= 19464192 LExtra= 0 Total= 102520071
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=1 Pass 1: I= 1 to 88.
(rs|ai) integrals will be sorted in core.
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.
Begin second half transformation for I= 40.
Begin second half transformation for I= 50.
Begin second half transformation for I= 60.
Begin second half transformation for I= 70.
Begin second half transformation for I= 80.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 88 LenV= 33155626
LASXX= 7927671 LTotXX= 7927671 LenRXX= 7927671
LTotAB= 0 MaxLAS= 6375248 LenRXY= 0
NonZer= 15855342 LenScr= 24248320 LnRSAI= 12607232
LnScr1= 19464192 LExtra= 0 Total= 64247415
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=2 Pass 1: I= 1 to 88.
(rs|ai) integrals will be sorted in core.
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.
Begin second half transformation for I= 40.
Begin second half transformation for I= 50.
Begin second half transformation for I= 60.
Begin second half transformation for I= 70.
Begin second half transformation for I= 80.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4569866935D-01 E2= -0.1247815778D+00
alpha-beta T2 = 0.2273080022D+00 E2= -0.6463598336D+00
beta-beta T2 = 0.4569866935D-01 E2= -0.1247815778D+00
ANorm= 0.1148348963D+01
E2 = -0.8959229893D+00 EUMP2 = -0.29551166606300D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.29461574307D+03 E(PMP2)= -0.29551166606D+03
Leave Link 804 at Tue Nov 3 17:49:15 2020, MaxMem= 33554432 cpu: 2980.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 6 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=F.
Using DO4UQ or CC4UQ for 2nd and later iterations.
MP4(SDTQ)
=========
E(PMP3)= -0.29551520003D+03
MP4(D)= -0.26355576D-01
MP4(S)= -0.97631282D-02
MP4(R+Q)= 0.27330193D-01
Time for triples= 517.98 seconds.
MP4(T)= -0.50324862D-01
E3= -0.35339684D-02 EUMP3= -0.29551520003D+03
E4(DQ)= 0.97461708D-03 UMP4(DQ)= -0.29551422541D+03
E4(SDQ)= -0.87885111D-02 UMP4(SDQ)= -0.29552398854D+03
E4(SDTQ)= -0.59113373D-01 UMP4(SDTQ)= -0.29557431340D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
E(VAR1)= -0.29529781884D+03 E(CISD,4)= -0.29526578329D+03
Largest amplitude= 8.25D-02
S**2, projected HF & approx projected MPn energies after annihilation of
unwanted spin states (see manual for definitions):
spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4
annihilated
s+1 0.00000 0.00000 -294.615743 -295.511666 -295.515200 -295.574313
s+1,s+2 0.00000 0.00000 -294.615743 -295.511666 -295.515200 -295.574313
s+1 to s+3 0.00000 0.00000 -294.615743 -295.511666 -295.515200 -295.574313
s+1 to s+4 0.00000 0.00000 -294.615743 -295.511666 -295.515200 -295.574313
s+1 to s+5 0.00000 0.00000 -294.615743
s+1 to s+6 0.00000 0.00000 -294.615743
Leave Link 916 at Tue Nov 3 18:01:04 2020, MaxMem= 33554432 cpu: 707.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe)
UMP5: MDV= 33554432.
Frozen-core window: NFC= 6 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
MP5
===
Saving the triples amplitudes on disk, using 660906960 words of disk space.
Time for triples= 2488.49 seconds.
Disk space used for TT scratch files : 1312932375 words
E5TTaaa = 0.32030945D-04
Memory failure in Transp: NI= 73 NJ= 17985375 MDV= 33554256.
Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Tue Nov 3 20:11:07 2020.
Job cpu time: 0 days 3 hours 17 minutes 20.3 seconds.
File lengths (MBytes): RWF= 35841 Int= 0 D2E= 0 Chk= 1 Scr= 1
Reference in New Issue View Git Blame Copy Permalink