updated G09 data
This commit is contained in:
parent
660c637311
commit
d94e8e09b1
@ -2,8 +2,8 @@
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Input=BeH.inp
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Input=BeH.inp
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Output=BeH.out
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Output=BeH.out
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Initial command:
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39782.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2530.inp" -scrdir="/mnt/beegfs/tmpdir/41747/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39783.
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2531.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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Gaussian, Inc. All Rights Reserved.
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@ -76,21 +76,21 @@
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******************************************
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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25-Mar-2019
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27-Mar-2019
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******************************************
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******************************************
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-------------------------------------
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-------------------------------------------------------------
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#p ROCCSD(T) cc-pVDZ pop=full gfprint
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
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-------------------------------------
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-------------------------------------------------------------
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1/38=1/1;
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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4//1;
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5/5=2,38=5/2;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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9/5=7,14=2/13;
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6/7=3/1;
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6/7=3/1;
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99/5=1,9=1/99;
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99/5=1,9=1/99;
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Leave Link 1 at Mon Mar 25 23:37:52 2019, MaxMem= 0 cpu: 0.1
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Leave Link 1 at Wed Mar 27 13:02:49 2019, MaxMem= 0 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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--
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G2
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G2
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@ -116,7 +116,7 @@
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NQMom= 5.2880000 0.0000000
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NQMom= 5.2880000 0.0000000
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NMagM= -1.1779000 2.7928460
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NMagM= -1.1779000 2.7928460
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AtZNuc= 4.0000000 1.0000000
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AtZNuc= 4.0000000 1.0000000
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Leave Link 101 at Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.1
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Leave Link 101 at Wed Mar 27 13:02:49 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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Input orientation:
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---------------------------------------------------------------------
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---------------------------------------------------------------------
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@ -141,7 +141,7 @@
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2 1 0 0.000000 0.000000 -1.075046
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2 1 0 0.000000 0.000000 -1.075046
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---------------------------------------------------------------------
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835
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Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835
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Leave Link 202 at Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.0
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Leave Link 202 at Wed Mar 27 13:02:49 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVDZ (5D, 7F)
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Standard basis: CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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@ -199,17 +199,17 @@
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Integral buffers will be 131072 words long.
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.1
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Leave Link 301 at Wed Mar 27 13:02:49 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integrals computed using PRISM.
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NBasis= 19 RedAO= T EigKep= 7.47D-02 NBF= 10 1 4 4
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NBasis= 19 RedAO= T EigKep= 7.47D-02 NBF= 10 1 4 4
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NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
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NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
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Leave Link 302 at Mon Mar 25 23:37:54 2019, MaxMem= 33554432 cpu: 0.1
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Leave Link 302 at Wed Mar 27 13:02:50 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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DipDrv: MaxL=1.
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Leave Link 303 at Mon Mar 25 23:37:55 2019, MaxMem= 33554432 cpu: 0.0
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Leave Link 303 at Wed Mar 27 13:02:50 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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@ -227,7 +227,7 @@
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Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
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Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
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(DLTA) (SG) (SG) (PI) (PI) (SG)
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(DLTA) (SG) (SG) (PI) (PI) (SG)
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The electronic state of the initial guess is 2-SG.
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The electronic state of the initial guess is 2-SG.
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Leave Link 401 at Mon Mar 25 23:37:55 2019, MaxMem= 33554432 cpu: 0.1
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Leave Link 401 at Wed Mar 27 13:02:50 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Using DIIS extrapolation, IDIIS= 1040.
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@ -403,7 +403,7 @@
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KE= 1.514339738119D+01 PE=-3.791940321666D+01 EE= 6.051406806323D+00
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KE= 1.514339738119D+01 PE=-3.791940321666D+01 EE= 6.051406806323D+00
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Annihilation of the first spin contaminant:
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Annihilation of the first spin contaminant:
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S**2 before annihilation 0.7500, after 0.7500
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S**2 before annihilation 0.7500, after 0.7500
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Leave Link 502 at Mon Mar 25 23:37:56 2019, MaxMem= 33554432 cpu: 0.2
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Leave Link 502 at Wed Mar 27 13:02:50 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
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Windowed orbitals will be sorted by symmetry type.
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Windowed orbitals will be sorted by symmetry type.
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GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
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GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
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@ -415,59 +415,51 @@
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Petite list used in FoFCou.
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<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
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<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
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ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Range of M.O.s used for correlation: 1 19
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
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NBasis= 19 NAE= 3 NBE= 2 NFC= 0 NFV= 0
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ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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NROrb= 19 NOA= 3 NOB= 2 NVA= 16 NVB= 17
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Largest valence mixing into a core orbital is 2.62D-04
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Singles contribution to E2= -0.1433618062D-03
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Largest core mixing into a valence orbital is 8.84D-05
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Leave Link 801 at Wed Mar 27 13:02:51 2019, MaxMem= 33554432 cpu: 0.2
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Largest valence mixing into a core orbital is 2.87D-04
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Largest core mixing into a valence orbital is 7.81D-05
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Range of M.O.s used for correlation: 2 19
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NBasis= 19 NAE= 3 NBE= 2 NFC= 1 NFV= 0
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NROrb= 18 NOA= 2 NOB= 1 NVA= 16 NVB= 17
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Singles contribution to E2= -0.1402127199D-03
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Leave Link 801 at Mon Mar 25 23:37:57 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
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Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
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Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
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Semi-Direct transformation.
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Semi-Direct transformation.
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ModeAB= 2 MOrb= 2 LenV= 33383804
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ModeAB= 2 MOrb= 3 LenV= 33383479
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LASXX= 1396 LTotXX= 1396 LenRXX= 1396
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LASXX= 2436 LTotXX= 2436 LenRXX= 2436
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LTotAB= 1812 MaxLAS= 7560 LenRXY= 7560
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LTotAB= 3186 MaxLAS= 11970 LenRXY= 11970
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NonZer= 8424 LenScr= 720896 LnRSAI= 0
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NonZer= 13338 LenScr= 720896 LnRSAI= 0
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LnScr1= 0 LExtra= 0 Total= 729852
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LnScr1= 0 LExtra= 0 Total= 735302
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MaxDsk= -1 SrtSym= F ITran= 4
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MaxDsk= -1 SrtSym= F ITran= 4
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DoSDTr: NPSUse= 1
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DoSDTr: NPSUse= 1
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JobTyp=1 Pass 1: I= 1 to 2.
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JobTyp=1 Pass 1: I= 1 to 3.
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(rs|ai) integrals will be sorted in core.
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(rs|ai) integrals will be sorted in core.
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Complete sort for first half transformation.
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Complete sort for first half transformation.
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First half transformation complete.
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First half transformation complete.
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Complete sort for second half transformation.
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Complete sort for second half transformation.
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Second half transformation complete.
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Second half transformation complete.
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ModeAB= 2 MOrb= 1 LenV= 33383804
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ModeAB= 2 MOrb= 2 LenV= 33383479
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LASXX= 729 LTotXX= 729 LenRXX= 3780
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LASXX= 1709 LTotXX= 1709 LenRXX= 7980
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LTotAB= 720 MaxLAS= 3780 LenRXY= 720
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LTotAB= 1489 MaxLAS= 7980 LenRXY= 1489
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NonZer= 4212 LenScr= 720896 LnRSAI= 0
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NonZer= 8892 LenScr= 720896 LnRSAI= 0
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LnScr1= 0 LExtra= 0 Total= 725396
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LnScr1= 0 LExtra= 0 Total= 730365
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MaxDsk= -1 SrtSym= F ITran= 4
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MaxDsk= -1 SrtSym= F ITran= 4
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DoSDTr: NPSUse= 1
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DoSDTr: NPSUse= 1
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JobTyp=2 Pass 1: I= 1 to 1.
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JobTyp=2 Pass 1: I= 1 to 2.
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(rs|ai) integrals will be sorted in core.
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(rs|ai) integrals will be sorted in core.
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Complete sort for first half transformation.
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Complete sort for first half transformation.
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First half transformation complete.
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First half transformation complete.
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Complete sort for second half transformation.
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Complete sort for second half transformation.
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Second half transformation complete.
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Second half transformation complete.
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Spin components of T(2) and E(2):
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Spin components of T(2) and E(2):
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alpha-alpha T2 = 0.7708596037D-03 E2= -0.1191880949D-02
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alpha-alpha T2 = 0.7862374596D-03 E2= -0.1288267651D-02
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alpha-beta T2 = 0.1255859626D-01 E2= -0.2634043808D-01
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alpha-beta T2 = 0.1264753068D-01 E2= -0.2698234863D-01
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beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
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beta-beta T2 = 0.6472537815D-05 E2= -0.4246008693D-04
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ANorm= 0.1006721678D+01
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ANorm= 0.1006776995D+01
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E2 = -0.2767253175D-01 EUMP2 = -0.15177113584668D+02
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E2 = -0.2845643817D-01 EUMP2 = -0.15177897491088D+02
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(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
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(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
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E(PUHF)= -0.15149441053D+02 E(PMP2)= -0.15177113585D+02
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E(PUHF)= -0.15149441053D+02 E(PMP2)= -0.15177897491D+02
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Leave Link 804 at Mon Mar 25 23:37:57 2019, MaxMem= 33554432 cpu: 0.2
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Leave Link 804 at Wed Mar 27 13:02:51 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
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CIDS: MDV= 33554432.
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CIDS: MDV= 33554432.
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Frozen-core window: NFC= 1 NFV= 0.
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IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
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IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
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Using original routines for 1st iteration, S=T.
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Using original routines for 1st iteration, S=T.
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Using DD4UQ or CC4UQ for 2nd and later iterations.
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Using DD4UQ or CC4UQ for 2nd and later iterations.
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Iterations= 50 Convergence= 0.100D-06
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Iterations= 50 Convergence= 0.100D-06
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Iteration Nr. 1
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Iteration Nr. 1
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**********************
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 6
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DD1Dir will call FoFMem 1 times, MxPair= 16
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NAB= 2 NAA= 1 NBB= 0.
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NAB= 6 NAA= 3 NBB= 1.
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DD1Dir will call FoFMem 1 times, MxPair= 6
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DD1Dir will call FoFMem 1 times, MxPair= 16
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NAB= 2 NAA= 1 NBB= 0.
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NAB= 6 NAA= 3 NBB= 1.
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MP4(R+Q)= 0.77803956D-02
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MP4(R+Q)= 0.78001837D-02
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Maximum subspace dimension= 5
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Maximum subspace dimension= 5
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Norm of the A-vectors is 3.2552119D-03 conv= 1.00D-05.
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Norm of the A-vectors is 3.3432480D-03 conv= 1.00D-05.
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RLE energy= -0.0273110292
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RLE energy= -0.0280886201
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E3= -0.74101610D-02 EROMP3= -0.15184523746D+02
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E3= -0.74236735D-02 EROMP3= -0.15185321165D+02
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E4(SDQ)= -0.20777382D-02 ROMP4(SDQ)= -0.15186601484D+02
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E4(SDQ)= -0.20662257D-02 ROMP4(SDQ)= -0.15187387390D+02
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VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
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VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
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DE(Corr)= -0.27306091E-01 E(Corr)= -15.176747144
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DE(Corr)= -0.28083652E-01 E(Corr)= -15.177524705
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NORM(A)= 0.10065115D+01
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NORM(A)= 0.10065638D+01
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Iteration Nr. 2
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Iteration Nr. 2
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**********************
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 6
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DD1Dir will call FoFMem 1 times, MxPair= 16
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NAB= 2 NAA= 1 NBB= 0.
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NAB= 6 NAA= 3 NBB= 1.
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Norm of the A-vectors is 6.1037024D-02 conv= 1.00D-05.
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Norm of the A-vectors is 6.2483049D-02 conv= 1.00D-05.
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RLE energy= -0.0279024170
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RLE energy= -0.0286591097
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DE(Corr)= -0.34622584E-01 E(CORR)= -15.184063637 Delta=-7.32D-03
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DE(Corr)= -0.35412781E-01 E(CORR)= -15.184853834 Delta=-7.33D-03
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NORM(A)= 0.10068282D+01
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NORM(A)= 0.10068678D+01
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Iteration Nr. 3
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Iteration Nr. 3
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**********************
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 6
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DD1Dir will call FoFMem 1 times, MxPair= 16
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NAB= 2 NAA= 1 NBB= 0.
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NAB= 6 NAA= 3 NBB= 1.
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Norm of the A-vectors is 5.8109329D-02 conv= 1.00D-05.
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Norm of the A-vectors is 5.9497616D-02 conv= 1.00D-05.
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RLE energy= -0.0294520485
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RLE energy= -0.0305884532
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DE(Corr)= -0.34801278E-01 E(CORR)= -15.184242331 Delta=-1.79D-04
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DE(Corr)= -0.35584313E-01 E(CORR)= -15.185025366 Delta=-1.72D-04
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NORM(A)= 0.10077943D+01
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NORM(A)= 0.10080693D+01
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Iteration Nr. 4
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Iteration Nr. 4
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**********************
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**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||||
NAB= 2 NAA= 1 NBB= 0.
|
NAB= 6 NAA= 3 NBB= 1.
|
||||||
Norm of the A-vectors is 4.9780918D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 4.8963460D-02 conv= 1.00D-05.
|
||||||
RLE energy= 0.0069383008
|
RLE energy= -0.0533021354
|
||||||
DE(Corr)= -0.35322257E-01 E(CORR)= -15.184763310 Delta=-5.21D-04
|
DE(Corr)= -0.36223544E-01 E(CORR)= -15.185664596 Delta=-6.39D-04
|
||||||
NORM(A)= 0.10191858D+01
|
NORM(A)= 0.10374731D+01
|
||||||
Iteration Nr. 5
|
Iteration Nr. 5
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||||
NAB= 2 NAA= 1 NBB= 0.
|
NAB= 6 NAA= 3 NBB= 1.
|
||||||
Norm of the A-vectors is 2.3936179D-01 conv= 1.00D-05.
|
Norm of the A-vectors is 8.2589113D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0341299735
|
RLE energy= -0.0477325780
|
||||||
DE(Corr)= -0.22025658E-01 E(CORR)= -15.171466710 Delta= 1.33D-02
|
DE(Corr)= -0.43714716E-01 E(CORR)= -15.193155769 Delta=-7.49D-03
|
||||||
NORM(A)= 0.10122214D+01
|
NORM(A)= 0.10278081D+01
|
||||||
Iteration Nr. 6
|
Iteration Nr. 6
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||||
NAB= 2 NAA= 1 NBB= 0.
|
NAB= 6 NAA= 3 NBB= 1.
|
||||||
Norm of the A-vectors is 2.2728216D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 4.9205831D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0385590819
|
RLE energy= -0.0390654704
|
||||||
DE(Corr)= -0.37035711E-01 E(CORR)= -15.186476764 Delta=-1.50D-02
|
DE(Corr)= -0.41919234E-01 E(CORR)= -15.191360287 Delta= 1.80D-03
|
||||||
NORM(A)= 0.10167070D+01
|
NORM(A)= 0.10161362D+01
|
||||||
Iteration Nr. 7
|
Iteration Nr. 7
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||||
NAB= 2 NAA= 1 NBB= 0.
|
NAB= 6 NAA= 3 NBB= 1.
|
||||||
Norm of the A-vectors is 1.5177785D-03 conv= 1.00D-05.
|
Norm of the A-vectors is 7.8306368D-04 conv= 1.00D-05.
|
||||||
RLE energy= -0.0383885203
|
RLE energy= -0.0392775127
|
||||||
DE(Corr)= -0.38465730E-01 E(CORR)= -15.187906783 Delta=-1.43D-03
|
DE(Corr)= -0.39117830E-01 E(CORR)= -15.188558883 Delta= 2.80D-03
|
||||||
NORM(A)= 0.10163320D+01
|
NORM(A)= 0.10165852D+01
|
||||||
Iteration Nr. 8
|
Iteration Nr. 8
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||||
NAB= 2 NAA= 1 NBB= 0.
|
NAB= 6 NAA= 3 NBB= 1.
|
||||||
Norm of the A-vectors is 1.4877874D-04 conv= 1.00D-05.
|
Norm of the A-vectors is 8.8013854D-04 conv= 1.00D-05.
|
||||||
RLE energy= -0.0384020899
|
RLE energy= -0.0391396039
|
||||||
DE(Corr)= -0.38388132E-01 E(CORR)= -15.187829185 Delta= 7.76D-05
|
DE(Corr)= -0.39213119E-01 E(CORR)= -15.188654172 Delta=-9.53D-05
|
||||||
NORM(A)= 0.10163602D+01
|
NORM(A)= 0.10162964D+01
|
||||||
Iteration Nr. 9
|
Iteration Nr. 9
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||||
NAB= 2 NAA= 1 NBB= 0.
|
NAB= 6 NAA= 3 NBB= 1.
|
||||||
Norm of the A-vectors is 1.1464251D-04 conv= 1.00D-05.
|
Norm of the A-vectors is 1.6886450D-04 conv= 1.00D-05.
|
||||||
RLE energy= -0.0383837773
|
RLE energy= -0.0391608049
|
||||||
DE(Corr)= -0.38394747E-01 E(CORR)= -15.187835800 Delta=-6.61D-06
|
DE(Corr)= -0.39151348E-01 E(CORR)= -15.188592401 Delta= 6.18D-05
|
||||||
NORM(A)= 0.10163202D+01
|
NORM(A)= 0.10163407D+01
|
||||||
Iteration Nr. 10
|
Iteration Nr. 10
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||||
NAB= 2 NAA= 1 NBB= 0.
|
NAB= 6 NAA= 3 NBB= 1.
|
||||||
Norm of the A-vectors is 4.5439703D-05 conv= 1.00D-05.
|
Norm of the A-vectors is 1.4138364D-05 conv= 1.00D-05.
|
||||||
RLE energy= -0.0383884057
|
RLE energy= -0.0391606196
|
||||||
DE(Corr)= -0.38386372E-01 E(CORR)= -15.187827424 Delta= 8.38D-06
|
DE(Corr)= -0.39160697E-01 E(CORR)= -15.188601750 Delta=-9.35D-06
|
||||||
NORM(A)= 0.10163292D+01
|
NORM(A)= 0.10163403D+01
|
||||||
Iteration Nr. 11
|
Iteration Nr. 11
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||||
NAB= 2 NAA= 1 NBB= 0.
|
NAB= 6 NAA= 3 NBB= 1.
|
||||||
Norm of the A-vectors is 3.4597493D-06 conv= 1.00D-05.
|
Norm of the A-vectors is 3.0307670D-06 conv= 1.00D-05.
|
||||||
RLE energy= -0.0383884389
|
RLE energy= -0.0391606692
|
||||||
DE(Corr)= -0.38388413E-01 E(CORR)= -15.187829466 Delta=-2.04D-06
|
DE(Corr)= -0.39160645E-01 E(CORR)= -15.188601698 Delta= 5.18D-08
|
||||||
NORM(A)= 0.10163293D+01
|
NORM(A)= 0.10163404D+01
|
||||||
Iteration Nr. 12
|
CI/CC converged in 11 iterations to DelEn= 5.18D-08 Conv= 1.00D-07 ErrA1= 3.03D-06 Conv= 1.00D-05
|
||||||
**********************
|
Largest amplitude= 4.01D-02
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
Time for triples= 1.43 seconds.
|
||||||
NAB= 2 NAA= 1 NBB= 0.
|
T4(CCSD)= -0.41764780D-03
|
||||||
Norm of the A-vectors is 9.0142800D-07 conv= 1.00D-05.
|
T5(CCSD)= -0.40713747D-05
|
||||||
RLE energy= -0.0383884341
|
CCSD(T)= -0.15189023417D+02
|
||||||
DE(Corr)= -0.38388434E-01 E(CORR)= -15.187829487 Delta=-2.12D-08
|
|
||||||
NORM(A)= 0.10163293D+01
|
|
||||||
CI/CC converged in 12 iterations to DelEn=-2.12D-08 Conv= 1.00D-07 ErrA1= 9.01D-07 Conv= 1.00D-05
|
|
||||||
Largest amplitude= 4.03D-02
|
|
||||||
Time for triples= 0.39 seconds.
|
|
||||||
T4(CCSD)= -0.40353201D-03
|
|
||||||
T5(CCSD)= -0.47927977D-05
|
|
||||||
CCSD(T)= -0.15188237812D+02
|
|
||||||
Discarding MO integrals.
|
Discarding MO integrals.
|
||||||
Leave Link 913 at Mon Mar 25 23:38:01 2019, MaxMem= 33554432 cpu: 1.8
|
Leave Link 913 at Wed Mar 27 13:02:58 2019, MaxMem= 33554432 cpu: 2.7
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||||
|
|
||||||
@ -971,23 +955,21 @@
|
|||||||
---------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
No NMR shielding tensors so no spin-rotation constants.
|
No NMR shielding tensors so no spin-rotation constants.
|
||||||
Leave Link 601 at Mon Mar 25 23:38:02 2019, MaxMem= 33554432 cpu: 0.2
|
Leave Link 601 at Wed Mar 27 13:02:58 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Be1H1(2)\LOOS\25-Mar-201
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Be1H1(2)\LOOS\27-Mar-20
|
||||||
9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34380733\
|
19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G
|
||||||
\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1494411\MP2=-15.1771136\MP
|
2\\0,2\Be\H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1
|
||||||
3=-15.1845237\PUHF=-15.1494411\PMP2-0=-15.1771136\MP4SDQ=-15.1866015\C
|
494411\MP2=-15.1778975\MP3=-15.1853212\PUHF=-15.1494411\PMP2-0=-15.177
|
||||||
CSD=-15.1878295\CCSD(T)=-15.1882378\RMSD=1.266e-10\PG=C*V [C*(H1Be1)]\
|
8975\MP4SDQ=-15.1873874\CCSD=-15.1886017\CCSD(T)=-15.1890234\RMSD=1.26
|
||||||
\@
|
6e-10\PG=C*V [C*(H1Be1)]\\@
|
||||||
|
|
||||||
|
|
||||||
IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS.
|
THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT;
|
||||||
-- HERODOTUS
|
MORE BEAUTIFUL THAN IT IS USEFUL;
|
||||||
IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED;
|
IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED.
|
||||||
TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR.
|
|
||||||
-- HORACE
|
-- THOREAU
|
||||||
THE BIGGER THEY COME, THE HARDER THEY FALL.
|
Job cpu time: 0 days 0 hours 0 minutes 4.7 seconds.
|
||||||
-- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||||
Job cpu time: 0 days 0 hours 0 minutes 3.6 seconds.
|
Normal termination of Gaussian 09 at Wed Mar 27 13:02:59 2019.
|
||||||
File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
||||||
Normal termination of Gaussian 09 at Mon Mar 25 23:38:03 2019.
|
|
||||||
|
@ -2,8 +2,8 @@
|
|||||||
Input=Li2.inp
|
Input=Li2.inp
|
||||||
Output=Li2.out
|
Output=Li2.out
|
||||||
Initial command:
|
Initial command:
|
||||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39960.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2775.inp" -scrdir="/mnt/beegfs/tmpdir/41747/"
|
||||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39961.
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2776.
|
||||||
|
|
||||||
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||||||
Gaussian, Inc. All Rights Reserved.
|
Gaussian, Inc. All Rights Reserved.
|
||||||
@ -76,21 +76,21 @@
|
|||||||
|
|
||||||
******************************************
|
******************************************
|
||||||
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||||||
26-Mar-2019
|
27-Mar-2019
|
||||||
******************************************
|
******************************************
|
||||||
-------------------------------------
|
-------------------------------------------------------------
|
||||||
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||||
-------------------------------------
|
-------------------------------------------------------------
|
||||||
1/38=1/1;
|
1/38=1/1;
|
||||||
2/12=2,17=6,18=5,40=1/2;
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||||
4//1;
|
4//1;
|
||||||
5/5=2,38=5/2;
|
5/5=2,38=5/2;
|
||||||
8/5=-1,6=4,9=120000,10=1/1,4;
|
8/5=-1,6=4,9=120000,10=3/1,4;
|
||||||
9/5=7,14=2/13;
|
9/5=7,14=2/13;
|
||||||
6/7=3/1;
|
6/7=3/1;
|
||||||
99/5=1,9=1/99;
|
99/5=1,9=1/99;
|
||||||
Leave Link 1 at Tue Mar 26 00:00:06 2019, MaxMem= 0 cpu: 0.0
|
Leave Link 1 at Wed Mar 27 13:43:53 2019, MaxMem= 0 cpu: 0.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
--
|
--
|
||||||
G2
|
G2
|
||||||
@ -116,7 +116,7 @@
|
|||||||
NQMom= -4.0100000 -4.0100000
|
NQMom= -4.0100000 -4.0100000
|
||||||
NMagM= 3.2564240 3.2564240
|
NMagM= 3.2564240 3.2564240
|
||||||
AtZNuc= 3.0000000 3.0000000
|
AtZNuc= 3.0000000 3.0000000
|
||||||
Leave Link 101 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 101 at Wed Mar 27 13:43:53 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
Input orientation:
|
Input orientation:
|
||||||
---------------------------------------------------------------------
|
---------------------------------------------------------------------
|
||||||
@ -141,7 +141,7 @@
|
|||||||
2 3 0 0.000000 0.000000 -1.360640
|
2 3 0 0.000000 0.000000 -1.360640
|
||||||
---------------------------------------------------------------------
|
---------------------------------------------------------------------
|
||||||
Rotational constants (GHZ): 0.0000000 19.4540897 19.4540897
|
Rotational constants (GHZ): 0.0000000 19.4540897 19.4540897
|
||||||
Leave Link 202 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 202 at Wed Mar 27 13:43:53 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
Standard basis: CC-pVDZ (5D, 7F)
|
Standard basis: CC-pVDZ (5D, 7F)
|
||||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
@ -223,7 +223,7 @@
|
|||||||
Integral buffers will be 131072 words long.
|
Integral buffers will be 131072 words long.
|
||||||
Raffenetti 2 integral format.
|
Raffenetti 2 integral format.
|
||||||
Two-electron integral symmetry is turned on.
|
Two-electron integral symmetry is turned on.
|
||||||
Leave Link 301 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 301 at Wed Mar 27 13:43:54 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
@ -231,10 +231,10 @@
|
|||||||
One-electron integral symmetry used in STVInt
|
One-electron integral symmetry used in STVInt
|
||||||
NBasis= 28 RedAO= T EigKep= 6.19D-03 NBF= 7 1 3 3 1 7 3 3
|
NBasis= 28 RedAO= T EigKep= 6.19D-03 NBF= 7 1 3 3 1 7 3 3
|
||||||
NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3
|
NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3
|
||||||
Leave Link 302 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 302 at Wed Mar 27 13:43:54 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
DipDrv: MaxL=1.
|
DipDrv: MaxL=1.
|
||||||
Leave Link 303 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 303 at Wed Mar 27 13:43:54 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||||||
@ -254,7 +254,7 @@
|
|||||||
(PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
|
(PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
|
||||||
(SGU)
|
(SGU)
|
||||||
The electronic state of the initial guess is 1-SGG.
|
The electronic state of the initial guess is 1-SGG.
|
||||||
Leave Link 401 at Tue Mar 26 00:00:07 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 401 at Wed Mar 27 13:43:54 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
Restricted open shell SCF:
|
Restricted open shell SCF:
|
||||||
Using DIIS extrapolation, IDIIS= 1040.
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
@ -390,7 +390,7 @@
|
|||||||
KE= 1.492427837502D+01 PE=-3.801060538843D+01 EE= 6.466375538696D+00
|
KE= 1.492427837502D+01 PE=-3.801060538843D+01 EE= 6.466375538696D+00
|
||||||
Annihilation of the first spin contaminant:
|
Annihilation of the first spin contaminant:
|
||||||
S**2 before annihilation 0.0000, after 0.0000
|
S**2 before annihilation 0.0000, after 0.0000
|
||||||
Leave Link 502 at Tue Mar 26 00:00:07 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 502 at Wed Mar 27 13:43:54 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
Windowed orbitals will be sorted by symmetry type.
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
||||||
@ -402,59 +402,51 @@
|
|||||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
Petite list used in FoFCou.
|
Petite list used in FoFCou.
|
||||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||||||
ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
Range of M.O.s used for correlation: 1 28
|
||||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
NBasis= 28 NAE= 3 NBE= 3 NFC= 0 NFV= 0
|
||||||
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
NROrb= 28 NOA= 3 NOB= 3 NVA= 25 NVB= 25
|
||||||
Largest valence mixing into a core orbital is 3.93D-04
|
Singles contribution to E2= -0.1514618745D-17
|
||||||
Largest core mixing into a valence orbital is 2.72D-04
|
Leave Link 801 at Wed Mar 27 13:43:55 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
Largest valence mixing into a core orbital is 3.93D-04
|
|
||||||
Largest core mixing into a valence orbital is 2.72D-04
|
|
||||||
Range of M.O.s used for correlation: 3 28
|
|
||||||
NBasis= 28 NAE= 3 NBE= 3 NFC= 2 NFV= 0
|
|
||||||
NROrb= 26 NOA= 1 NOB= 1 NVA= 25 NVB= 25
|
|
||||||
Singles contribution to E2= -0.1511278006D-17
|
|
||||||
Leave Link 801 at Tue Mar 26 00:00:07 2019, MaxMem= 33554432 cpu: 0.2
|
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||||
Semi-Direct transformation.
|
Semi-Direct transformation.
|
||||||
ModeAB= 4 MOrb= 1 LenV= 33371148
|
ModeAB= 4 MOrb= 3 LenV= 33370222
|
||||||
LASXX= 1104 LTotXX= 1104 LenRXX= 2406
|
LASXX= 4079 LTotXX= 4079 LenRXX= 8931
|
||||||
LTotAB= 1302 MaxLAS= 7332 LenRXY= 0
|
LTotAB= 4852 MaxLAS= 23688 LenRXY= 0
|
||||||
NonZer= 3510 LenScr= 720896 LnRSAI= 7332
|
NonZer= 13010 LenScr= 720896 LnRSAI= 23688
|
||||||
LnScr1= 720896 LExtra= 0 Total= 1451530
|
LnScr1= 720896 LExtra= 0 Total= 1474411
|
||||||
MaxDsk= -1 SrtSym= T ITran= 4
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||||||
DoSDTr: NPSUse= 1
|
DoSDTr: NPSUse= 1
|
||||||
JobTyp=1 Pass 1: I= 1 to 1.
|
JobTyp=1 Pass 1: I= 1 to 3.
|
||||||
(rs|ai) integrals will be sorted in core.
|
(rs|ai) integrals will be sorted in core.
|
||||||
Complete sort for first half transformation.
|
Complete sort for first half transformation.
|
||||||
First half transformation complete.
|
First half transformation complete.
|
||||||
Complete sort for second half transformation.
|
Complete sort for second half transformation.
|
||||||
Second half transformation complete.
|
Second half transformation complete.
|
||||||
ModeAB= 4 MOrb= 1 LenV= 33371148
|
ModeAB= 4 MOrb= 3 LenV= 33370222
|
||||||
LASXX= 1104 LTotXX= 1104 LenRXX= 2296
|
LASXX= 4079 LTotXX= 4079 LenRXX= 7828
|
||||||
LTotAB= 1192 MaxLAS= 7332 LenRXY= 0
|
LTotAB= 3749 MaxLAS= 23688 LenRXY= 0
|
||||||
NonZer= 3400 LenScr= 720896 LnRSAI= 7332
|
NonZer= 11907 LenScr= 720896 LnRSAI= 23688
|
||||||
LnScr1= 720896 LExtra= 0 Total= 1451420
|
LnScr1= 720896 LExtra= 0 Total= 1473308
|
||||||
MaxDsk= -1 SrtSym= T ITran= 4
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||||||
DoSDTr: NPSUse= 1
|
DoSDTr: NPSUse= 1
|
||||||
JobTyp=2 Pass 1: I= 1 to 1.
|
JobTyp=2 Pass 1: I= 1 to 3.
|
||||||
(rs|ai) integrals will be sorted in core.
|
(rs|ai) integrals will be sorted in core.
|
||||||
Complete sort for first half transformation.
|
Complete sort for first half transformation.
|
||||||
First half transformation complete.
|
First half transformation complete.
|
||||||
Complete sort for second half transformation.
|
Complete sort for second half transformation.
|
||||||
Second half transformation complete.
|
Second half transformation complete.
|
||||||
Spin components of T(2) and E(2):
|
Spin components of T(2) and E(2):
|
||||||
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
alpha-alpha T2 = 0.1519695511D-04 E2= -0.5014097942D-04
|
||||||
alpha-beta T2 = 0.3216344543D-01 E2= -0.1911424679D-01
|
alpha-beta T2 = 0.3234979552D-01 E2= -0.1985688837D-01
|
||||||
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
beta-beta T2 = 0.1519695511D-04 E2= -0.5014097942D-04
|
||||||
ANorm= 0.1015954450D+01
|
ANorm= 0.1016061115D+01
|
||||||
E2 = -0.1911424679D-01 EUMP2 = -0.14888935229670D+02
|
E2 = -0.1995717033D-01 EUMP2 = -0.14889778153208D+02
|
||||||
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||||||
E(PUHF)= -0.14869820983D+02 E(PMP2)= -0.14888935230D+02
|
E(PUHF)= -0.14869820983D+02 E(PMP2)= -0.14889778153D+02
|
||||||
Leave Link 804 at Tue Mar 26 00:00:07 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 804 at Wed Mar 27 13:43:55 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
CIDS: MDV= 33554432.
|
CIDS: MDV= 33554432.
|
||||||
Frozen-core window: NFC= 2 NFV= 0.
|
|
||||||
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||||||
Using original routines for 1st iteration, S=T.
|
Using original routines for 1st iteration, S=T.
|
||||||
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||||||
@ -469,136 +461,136 @@
|
|||||||
Iterations= 50 Convergence= 0.100D-06
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
Iteration Nr. 1
|
Iteration Nr. 1
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
MP4(R+Q)= 0.71491439D-02
|
MP4(R+Q)= 0.71508093D-02
|
||||||
Maximum subspace dimension= 5
|
Maximum subspace dimension= 5
|
||||||
Norm of the A-vectors is 6.6080396D-03 conv= 1.00D-05.
|
Norm of the A-vectors is 7.0144595D-03 conv= 1.00D-05.
|
||||||
RLE energy= -0.0185186240
|
RLE energy= -0.0193426409
|
||||||
E3= -0.65343638D-02 EROMP3= -0.14895469593D+02
|
E3= -0.65167558D-02 EROMP3= -0.14896294909D+02
|
||||||
E4(SDQ)= -0.27975903D-02 ROMP4(SDQ)= -0.14898267184D+02
|
E4(SDQ)= -0.27621186D-02 ROMP4(SDQ)= -0.14899057028D+02
|
||||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
DE(Corr)= -0.18499467E-01 E(Corr)= -14.888320450
|
DE(Corr)= -0.19323117E-01 E(Corr)= -14.889144100
|
||||||
NORM(A)= 0.10148852D+01
|
NORM(A)= 0.10149629D+01
|
||||||
Iteration Nr. 2
|
Iteration Nr. 2
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
Norm of the A-vectors is 7.7986649D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 8.1610454D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0190412261
|
RLE energy= -0.0198783486
|
||||||
DE(Corr)= -0.24845938E-01 E(CORR)= -14.894666921 Delta=-6.35D-03
|
DE(Corr)= -0.25648706E-01 E(CORR)= -14.895469688 Delta=-6.33D-03
|
||||||
NORM(A)= 0.10158296D+01
|
NORM(A)= 0.10159275D+01
|
||||||
Iteration Nr. 3
|
Iteration Nr. 3
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
Norm of the A-vectors is 7.4940795D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 7.8090054D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0206087892
|
RLE energy= -0.0222663822
|
||||||
DE(Corr)= -0.25085560E-01 E(CORR)= -14.894906542 Delta=-2.40D-04
|
DE(Corr)= -0.25893101E-01 E(CORR)= -14.895714084 Delta=-2.44D-04
|
||||||
NORM(A)= 0.10190752D+01
|
NORM(A)= 0.10210066D+01
|
||||||
Iteration Nr. 4
|
Iteration Nr. 4
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
Norm of the A-vectors is 6.5354868D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 6.2975897D-02 conv= 1.00D-05.
|
||||||
RLE energy= 0.0353304174
|
RLE energy= -0.0447338430
|
||||||
DE(Corr)= -0.25867596E-01 E(CORR)= -14.895688579 Delta=-7.82D-04
|
DE(Corr)= -0.27064612E-01 E(CORR)= -14.896885595 Delta=-1.17D-03
|
||||||
NORM(A)= 0.11688686D+01
|
NORM(A)= 0.11163722D+01
|
||||||
Iteration Nr. 5
|
Iteration Nr. 5
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
Norm of the A-vectors is 3.2671571D-01 conv= 1.00D-05.
|
Norm of the A-vectors is 9.7786536D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0206672004
|
RLE energy= -0.0505171447
|
||||||
DE(Corr)= 0.81961391E-02 E(CORR)= -14.861624844 Delta= 3.41D-02
|
DE(Corr)= -0.37256282E-01 E(CORR)= -14.907077264 Delta=-1.02D-02
|
||||||
NORM(A)= 0.10195397D+01
|
NORM(A)= 0.11524704D+01
|
||||||
Iteration Nr. 6
|
Iteration Nr. 6
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
Norm of the A-vectors is 6.4514909D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 1.4251387D-01 conv= 1.00D-05.
|
||||||
RLE energy= -0.0339787783
|
RLE energy= -0.0306931609
|
||||||
DE(Corr)= -0.25961526E-01 E(CORR)= -14.895782509 Delta=-3.42D-02
|
DE(Corr)= -0.39533594E-01 E(CORR)= -14.909354577 Delta=-2.28D-03
|
||||||
NORM(A)= 0.10664931D+01
|
NORM(A)= 0.10471763D+01
|
||||||
Iteration Nr. 7
|
Iteration Nr. 7
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
Norm of the A-vectors is 2.4264942D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 6.2765711D-03 conv= 1.00D-05.
|
||||||
RLE energy= -0.0316900423
|
RLE energy= -0.0324682907
|
||||||
DE(Corr)= -0.32336152E-01 E(CORR)= -14.902157135 Delta=-6.37D-03
|
DE(Corr)= -0.31132942E-01 E(CORR)= -14.900953925 Delta= 8.40D-03
|
||||||
NORM(A)= 0.10551464D+01
|
NORM(A)= 0.10548947D+01
|
||||||
Iteration Nr. 8
|
Iteration Nr. 8
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
Norm of the A-vectors is 6.6803223D-03 conv= 1.00D-05.
|
Norm of the A-vectors is 6.8951365D-03 conv= 1.00D-05.
|
||||||
RLE energy= -0.0308306948
|
RLE energy= -0.0316480591
|
||||||
DE(Corr)= -0.31232490E-01 E(CORR)= -14.901053473 Delta= 1.10D-03
|
DE(Corr)= -0.31982708E-01 E(CORR)= -14.901803691 Delta=-8.50D-04
|
||||||
NORM(A)= 0.10512816D+01
|
NORM(A)= 0.10513169D+01
|
||||||
Iteration Nr. 9
|
Iteration Nr. 9
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
Norm of the A-vectors is 3.6422387D-04 conv= 1.00D-05.
|
Norm of the A-vectors is 7.7223495D-04 conv= 1.00D-05.
|
||||||
RLE energy= -0.0309035270
|
RLE energy= -0.0315538306
|
||||||
DE(Corr)= -0.30822954E-01 E(CORR)= -14.900643937 Delta= 4.10D-04
|
DE(Corr)= -0.31598800E-01 E(CORR)= -14.901419783 Delta= 3.84D-04
|
||||||
NORM(A)= 0.10515708D+01
|
NORM(A)= 0.10509028D+01
|
||||||
Iteration Nr. 10
|
Iteration Nr. 10
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
Norm of the A-vectors is 6.8772988D-04 conv= 1.00D-05.
|
Norm of the A-vectors is 1.3846768D-04 conv= 1.00D-05.
|
||||||
RLE energy= -0.0308123817
|
RLE energy= -0.0315484907
|
||||||
DE(Corr)= -0.30856842E-01 E(CORR)= -14.900677824 Delta=-3.39D-05
|
DE(Corr)= -0.31552018E-01 E(CORR)= -14.901373001 Delta= 4.68D-05
|
||||||
NORM(A)= 0.10511576D+01
|
NORM(A)= 0.10508785D+01
|
||||||
Iteration Nr. 11
|
Iteration Nr. 11
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
Norm of the A-vectors is 3.4965628D-05 conv= 1.00D-05.
|
Norm of the A-vectors is 4.2153768D-05 conv= 1.00D-05.
|
||||||
RLE energy= -0.0308119395
|
RLE energy= -0.0315493986
|
||||||
DE(Corr)= -0.30812557E-01 E(CORR)= -14.900633540 Delta= 4.43D-05
|
DE(Corr)= -0.31549221E-01 E(CORR)= -14.901370204 Delta= 2.80D-06
|
||||||
NORM(A)= 0.10511541D+01
|
NORM(A)= 0.10508814D+01
|
||||||
Iteration Nr. 12
|
Iteration Nr. 12
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
Norm of the A-vectors is 1.2169422D-05 conv= 1.00D-05.
|
Norm of the A-vectors is 1.2696484D-05 conv= 1.00D-05.
|
||||||
RLE energy= -0.0308123011
|
RLE energy= -0.0315502156
|
||||||
DE(Corr)= -0.30812118E-01 E(CORR)= -14.900633101 Delta= 4.39D-07
|
DE(Corr)= -0.31549794E-01 E(CORR)= -14.901370777 Delta=-5.73D-07
|
||||||
NORM(A)= 0.10511563D+01
|
NORM(A)= 0.10508844D+01
|
||||||
Iteration Nr. 13
|
Iteration Nr. 13
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
Norm of the A-vectors is 2.9935930D-06 conv= 1.00D-05.
|
Norm of the A-vectors is 4.9400556D-06 conv= 1.00D-05.
|
||||||
RLE energy= -0.0308124134
|
RLE energy= -0.0315501191
|
||||||
DE(Corr)= -0.30812354E-01 E(CORR)= -14.900633337 Delta=-2.36D-07
|
DE(Corr)= -0.31550151E-01 E(CORR)= -14.901371134 Delta=-3.57D-07
|
||||||
NORM(A)= 0.10511567D+01
|
NORM(A)= 0.10508841D+01
|
||||||
Iteration Nr. 14
|
Iteration Nr. 14
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
Norm of the A-vectors is 9.9231237D-07 conv= 1.00D-05.
|
Norm of the A-vectors is 1.9668471D-06 conv= 1.00D-05.
|
||||||
RLE energy= -0.0308123485
|
RLE energy= -0.0315501405
|
||||||
DE(Corr)= -0.30812395E-01 E(CORR)= -14.900633378 Delta=-4.09D-08
|
DE(Corr)= -0.31550132E-01 E(CORR)= -14.901371115 Delta= 1.88D-08
|
||||||
NORM(A)= 0.10511564D+01
|
NORM(A)= 0.10508842D+01
|
||||||
CI/CC converged in 14 iterations to DelEn=-4.09D-08 Conv= 1.00D-07 ErrA1= 9.92D-07 Conv= 1.00D-05
|
CI/CC converged in 14 iterations to DelEn= 1.88D-08 Conv= 1.00D-07 ErrA1= 1.97D-06 Conv= 1.00D-05
|
||||||
Dominant configurations:
|
Dominant configurations:
|
||||||
***********************
|
***********************
|
||||||
Spin Case I J A B Value
|
Spin Case I J A B Value
|
||||||
ABAB 3 3 6 6 -0.117612D+00
|
ABAB 3 3 6 6 -0.117115D+00
|
||||||
ABAB 3 3 5 5 -0.117612D+00
|
ABAB 3 3 5 5 -0.117115D+00
|
||||||
Largest amplitude= 1.18D-01
|
Largest amplitude= 1.17D-01
|
||||||
Time for triples= 0.00 seconds.
|
Time for triples= 4.64 seconds.
|
||||||
T4(CCSD)= 0.00000000D+00
|
T4(CCSD)= -0.54591327D-04
|
||||||
T5(CCSD)= 0.00000000D+00
|
T5(CCSD)= -0.55206098D-06
|
||||||
CCSD(T)= -0.14900633378D+02
|
CCSD(T)= -0.14901426259D+02
|
||||||
Discarding MO integrals.
|
Discarding MO integrals.
|
||||||
Leave Link 913 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 1.9
|
Leave Link 913 at Wed Mar 27 13:44:18 2019, MaxMem= 33554432 cpu: 7.8
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||||
|
|
||||||
@ -1250,24 +1242,18 @@
|
|||||||
---------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
No NMR shielding tensors so no spin-rotation constants.
|
No NMR shielding tensors so no spin-rotation constants.
|
||||||
Leave Link 601 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.2
|
Leave Link 601 at Wed Mar 27 13:44:18 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Li2\LOOS\26-Mar-2019\0\\
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Li2\LOOS\27-Mar-2019\0\
|
||||||
#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\Li,1,2.72127987\\Ver
|
\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0,
|
||||||
sion=ES64L-G09RevD.01\State=1-SGG\HF=-14.869821\MP2=-14.8889352\MP3=-1
|
1\Li\Li,1,2.72127987\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-14.8698
|
||||||
4.8954696\PUHF=-14.869821\PMP2-0=-14.8889352\MP4SDQ=-14.8982672\CCSD=-
|
21\MP2=-14.8897782\MP3=-14.8962949\PUHF=-14.869821\PMP2-0=-14.8897782\
|
||||||
14.9006334\CCSD(T)=-14.9006334\RMSD=2.309e-09\PG=D*H [C*(Li1.Li1)]\\@
|
MP4SDQ=-14.899057\CCSD=-14.9013711\CCSD(T)=-14.9014263\RMSD=2.309e-09\
|
||||||
|
PG=D*H [C*(Li1.Li1)]\\@
|
||||||
|
|
||||||
|
|
||||||
FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER,
|
FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL...
|
||||||
WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT...
|
MAUDE BY TENNYSON
|
||||||
AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS,
|
Job cpu time: 0 days 0 hours 0 minutes 9.2 seconds.
|
||||||
KNOW NOT WHICH WAY TO CLEERE THEMSELVES...
|
|
||||||
BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES....
|
|
||||||
AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER,
|
|
||||||
FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW,
|
|
||||||
FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN....
|
|
||||||
LEVIATHAN
|
|
||||||
Job cpu time: 0 days 0 hours 0 minutes 3.2 seconds.
|
|
||||||
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||||
Normal termination of Gaussian 09 at Tue Mar 26 00:00:12 2019.
|
Normal termination of Gaussian 09 at Wed Mar 27 13:44:18 2019.
|
||||||
|
@ -2,8 +2,8 @@
|
|||||||
Input=LiF.inp
|
Input=LiF.inp
|
||||||
Output=LiF.out
|
Output=LiF.out
|
||||||
Initial command:
|
Initial command:
|
||||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39962.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "./Gau-27128.inp" -scrdir="./"
|
||||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39963.
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 27129.
|
||||||
|
|
||||||
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||||||
Gaussian, Inc. All Rights Reserved.
|
Gaussian, Inc. All Rights Reserved.
|
||||||
@ -76,21 +76,21 @@
|
|||||||
|
|
||||||
******************************************
|
******************************************
|
||||||
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||||||
26-Mar-2019
|
1-Apr-2019
|
||||||
******************************************
|
******************************************
|
||||||
-------------------------------------
|
--------------------------------------------------
|
||||||
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
#p ROCCSD(T,Window=(2,0)) cc-pVDZ pop=full gfprint
|
||||||
-------------------------------------
|
--------------------------------------------------
|
||||||
1/38=1/1;
|
1/38=1/1;
|
||||||
2/12=2,17=6,18=5,40=1/2;
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||||
4//1;
|
4//1;
|
||||||
5/5=2,38=5/2;
|
5/5=2,38=5/2;
|
||||||
8/5=-1,6=4,9=120000,10=1/1,4;
|
8/5=-1,6=4,9=120000,10=91,37=2/1,4;
|
||||||
9/5=7,14=2/13;
|
9/5=7,14=2/13;
|
||||||
6/7=3/1;
|
6/7=3/1;
|
||||||
99/5=1,9=1/99;
|
99/5=1,9=1/99;
|
||||||
Leave Link 1 at Tue Mar 26 00:00:12 2019, MaxMem= 0 cpu: 0.0
|
Leave Link 1 at Mon Apr 1 15:08:25 2019, MaxMem= 0 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
--
|
--
|
||||||
G2
|
G2
|
||||||
@ -116,7 +116,7 @@
|
|||||||
NQMom= -4.0100000 0.0000000
|
NQMom= -4.0100000 0.0000000
|
||||||
NMagM= 3.2564240 2.6288670
|
NMagM= 3.2564240 2.6288670
|
||||||
AtZNuc= 3.0000000 9.0000000
|
AtZNuc= 3.0000000 9.0000000
|
||||||
Leave Link 101 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 101 at Mon Apr 1 15:08:25 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
Input orientation:
|
Input orientation:
|
||||||
---------------------------------------------------------------------
|
---------------------------------------------------------------------
|
||||||
@ -141,7 +141,7 @@
|
|||||||
2 9 0 0.000000 0.000000 0.390899
|
2 9 0 0.000000 0.000000 0.390899
|
||||||
---------------------------------------------------------------------
|
---------------------------------------------------------------------
|
||||||
Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578
|
Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578
|
||||||
Leave Link 202 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 202 at Mon Apr 1 15:08:25 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
Standard basis: CC-pVDZ (5D, 7F)
|
Standard basis: CC-pVDZ (5D, 7F)
|
||||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
@ -216,17 +216,17 @@
|
|||||||
Integral buffers will be 131072 words long.
|
Integral buffers will be 131072 words long.
|
||||||
Raffenetti 2 integral format.
|
Raffenetti 2 integral format.
|
||||||
Two-electron integral symmetry is turned on.
|
Two-electron integral symmetry is turned on.
|
||||||
Leave Link 301 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 301 at Mon Apr 1 15:08:25 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
One-electron integrals computed using PRISM.
|
One-electron integrals computed using PRISM.
|
||||||
NBasis= 28 RedAO= T EigKep= 1.11D-01 NBF= 14 2 6 6
|
NBasis= 28 RedAO= T EigKep= 1.11D-01 NBF= 14 2 6 6
|
||||||
NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6
|
NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6
|
||||||
Leave Link 302 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 302 at Mon Apr 1 15:08:25 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
DipDrv: MaxL=1.
|
DipDrv: MaxL=1.
|
||||||
Leave Link 303 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 303 at Mon Apr 1 15:08:26 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
ExpMin= 2.40D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
ExpMin= 2.40D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||||||
@ -245,7 +245,7 @@
|
|||||||
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
|
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
|
||||||
(PI) (PI) (DLTA) (DLTA)
|
(PI) (PI) (DLTA) (DLTA)
|
||||||
The electronic state of the initial guess is 1-SG.
|
The electronic state of the initial guess is 1-SG.
|
||||||
Leave Link 401 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 401 at Mon Apr 1 15:08:26 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
Restricted open shell SCF:
|
Restricted open shell SCF:
|
||||||
Using DIIS extrapolation, IDIIS= 1040.
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
@ -394,7 +394,7 @@
|
|||||||
KE= 1.069301505846D+02 PE=-2.763981175913D+02 EE= 5.338506944722D+01
|
KE= 1.069301505846D+02 PE=-2.763981175913D+02 EE= 5.338506944722D+01
|
||||||
Annihilation of the first spin contaminant:
|
Annihilation of the first spin contaminant:
|
||||||
S**2 before annihilation 0.0000, after 0.0000
|
S**2 before annihilation 0.0000, after 0.0000
|
||||||
Leave Link 502 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 502 at Mon Apr 1 15:08:26 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
Windowed orbitals will be sorted by symmetry type.
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||||||
@ -406,59 +406,52 @@
|
|||||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
Petite list used in FoFCou.
|
Petite list used in FoFCou.
|
||||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||||||
ExpMin= 2.40D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
Range of M.O.s used for correlation: 2 28
|
||||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
NBasis= 28 NAE= 6 NBE= 6 NFC= 1 NFV= 0
|
||||||
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
NROrb= 27 NOA= 5 NOB= 5 NVA= 22 NVB= 22
|
||||||
Largest valence mixing into a core orbital is 5.73D-04
|
Singles contribution to E2= -0.1315500149D-17
|
||||||
Largest core mixing into a valence orbital is 2.30D-04
|
Leave Link 801 at Mon Apr 1 15:08:26 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
Largest valence mixing into a core orbital is 5.73D-04
|
|
||||||
Largest core mixing into a valence orbital is 2.30D-04
|
|
||||||
Range of M.O.s used for correlation: 3 28
|
|
||||||
NBasis= 28 NAE= 6 NBE= 6 NFC= 2 NFV= 0
|
|
||||||
NROrb= 26 NOA= 4 NOB= 4 NVA= 22 NVB= 22
|
|
||||||
Singles contribution to E2= -0.1282984538D-17
|
|
||||||
Leave Link 801 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.2
|
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||||
Semi-Direct transformation.
|
Semi-Direct transformation.
|
||||||
ModeAB= 2 MOrb= 4 LenV= 33372022
|
ModeAB= 2 MOrb= 5 LenV= 33371540
|
||||||
LASXX= 7805 LTotXX= 7805 LenRXX= 7805
|
LASXX= 10834 LTotXX= 10834 LenRXX= 10834
|
||||||
LTotAB= 9237 MaxLAS= 48360 LenRXY= 48360
|
LTotAB= 12982 MaxLAS= 62775 LenRXY= 62775
|
||||||
NonZer= 52728 LenScr= 720896 LnRSAI= 0
|
NonZer= 68445 LenScr= 720896 LnRSAI= 0
|
||||||
LnScr1= 0 LExtra= 0 Total= 777061
|
LnScr1= 0 LExtra= 0 Total= 794505
|
||||||
MaxDsk= -1 SrtSym= F ITran= 4
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
DoSDTr: NPSUse= 1
|
DoSDTr: NPSUse= 1
|
||||||
JobTyp=1 Pass 1: I= 1 to 4.
|
JobTyp=1 Pass 1: I= 1 to 5.
|
||||||
(rs|ai) integrals will be sorted in core.
|
(rs|ai) integrals will be sorted in core.
|
||||||
Complete sort for first half transformation.
|
Complete sort for first half transformation.
|
||||||
First half transformation complete.
|
First half transformation complete.
|
||||||
Complete sort for second half transformation.
|
Complete sort for second half transformation.
|
||||||
Second half transformation complete.
|
Second half transformation complete.
|
||||||
ModeAB= 2 MOrb= 4 LenV= 33372022
|
ModeAB= 2 MOrb= 5 LenV= 33371540
|
||||||
LASXX= 7805 LTotXX= 7805 LenRXX= 48360
|
LASXX= 10834 LTotXX= 10834 LenRXX= 62775
|
||||||
LTotAB= 6635 MaxLAS= 48360 LenRXY= 6635
|
LTotAB= 8589 MaxLAS= 62775 LenRXY= 8589
|
||||||
NonZer= 52728 LenScr= 720896 LnRSAI= 0
|
NonZer= 68445 LenScr= 720896 LnRSAI= 0
|
||||||
LnScr1= 0 LExtra= 0 Total= 775891
|
LnScr1= 0 LExtra= 0 Total= 792260
|
||||||
MaxDsk= -1 SrtSym= F ITran= 4
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
DoSDTr: NPSUse= 1
|
DoSDTr: NPSUse= 1
|
||||||
JobTyp=2 Pass 1: I= 1 to 4.
|
JobTyp=2 Pass 1: I= 1 to 5.
|
||||||
(rs|ai) integrals will be sorted in core.
|
(rs|ai) integrals will be sorted in core.
|
||||||
Complete sort for first half transformation.
|
Complete sort for first half transformation.
|
||||||
First half transformation complete.
|
First half transformation complete.
|
||||||
Complete sort for second half transformation.
|
Complete sort for second half transformation.
|
||||||
Second half transformation complete.
|
Second half transformation complete.
|
||||||
Spin components of T(2) and E(2):
|
Spin components of T(2) and E(2):
|
||||||
alpha-alpha T2 = 0.6465460842D-02 E2= -0.2855554908D-01
|
alpha-alpha T2 = 0.6471572957D-02 E2= -0.2859040397D-01
|
||||||
alpha-beta T2 = 0.3319188385D-01 E2= -0.1497305854D+00
|
alpha-beta T2 = 0.3323604136D-01 E2= -0.1499836380D+00
|
||||||
beta-beta T2 = 0.6465460842D-02 E2= -0.2855554908D-01
|
beta-beta T2 = 0.6471572957D-02 E2= -0.2859040397D-01
|
||||||
ANorm= 0.1022801450D+01
|
ANorm= 0.1022829012D+01
|
||||||
E2 = -0.2068416836D+00 EUMP2 = -0.10715196463243D+03
|
E2 = -0.2071644460D+00 EUMP2 = -0.10715228739480D+03
|
||||||
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||||||
E(PUHF)= -0.10694512295D+03 E(PMP2)= -0.10715196463D+03
|
E(PUHF)= -0.10694512295D+03 E(PMP2)= -0.10715228739D+03
|
||||||
Leave Link 804 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.2
|
Leave Link 804 at Mon Apr 1 15:08:27 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
CIDS: MDV= 33554432.
|
CIDS: MDV= 33554432.
|
||||||
Frozen-core window: NFC= 2 NFV= 0.
|
Frozen-core window: NFC= 1 NFV= 0.
|
||||||
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||||||
Using original routines for 1st iteration, S=T.
|
Using original routines for 1st iteration, S=T.
|
||||||
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||||||
@ -473,147 +466,155 @@
|
|||||||
Iterations= 50 Convergence= 0.100D-06
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
Iteration Nr. 1
|
Iteration Nr. 1
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
MP4(R+Q)= -0.43950007D-02
|
MP4(R+Q)= -0.43848015D-02
|
||||||
Maximum subspace dimension= 5
|
Maximum subspace dimension= 5
|
||||||
Norm of the A-vectors is 1.5553734D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 1.5954827D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.2065146316
|
RLE energy= -0.2068319742
|
||||||
E3= 0.47225706D-02 EROMP3= -0.10714724206D+03
|
E3= 0.47178077D-02 EROMP3= -0.10714756959D+03
|
||||||
E4(SDQ)= -0.60101701D-02 ROMP4(SDQ)= -0.10715325223D+03
|
E4(SDQ)= -0.60217524D-02 ROMP4(SDQ)= -0.10715359134D+03
|
||||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
DE(Corr)= -0.20651411 E(Corr)= -107.15163706
|
DE(Corr)= -0.20683144 E(Corr)= -107.15195439
|
||||||
NORM(A)= 0.10227188D+01
|
NORM(A)= 0.10227449D+01
|
||||||
Iteration Nr. 2
|
Iteration Nr. 2
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 1.7265901D-01 conv= 1.00D-05.
|
Norm of the A-vectors is 1.7645993D-01 conv= 1.00D-05.
|
||||||
RLE energy= -0.2058292377
|
RLE energy= -0.2061470789
|
||||||
DE(Corr)= -0.20142802 E(CORR)= -107.14655097 Delta= 5.09D-03
|
DE(Corr)= -0.20174987 E(CORR)= -107.14687282 Delta= 5.08D-03
|
||||||
NORM(A)= 0.10223724D+01
|
NORM(A)= 0.10223988D+01
|
||||||
Iteration Nr. 3
|
Iteration Nr. 3
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 1.4367341D-01 conv= 1.00D-05.
|
Norm of the A-vectors is 1.4710914D-01 conv= 1.00D-05.
|
||||||
RLE energy= -0.2064033822
|
RLE energy= -0.2067280696
|
||||||
DE(Corr)= -0.20215432 E(CORR)= -107.14727727 Delta=-7.26D-04
|
DE(Corr)= -0.20247847 E(CORR)= -107.14760142 Delta=-7.29D-04
|
||||||
NORM(A)= 0.10226940D+01
|
NORM(A)= 0.10227232D+01
|
||||||
Iteration Nr. 4
|
Iteration Nr. 4
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 1.1694341D-01 conv= 1.00D-05.
|
Norm of the A-vectors is 1.1949444D-01 conv= 1.00D-05.
|
||||||
RLE energy= 0.5769039504
|
RLE energy= 0.6672444133
|
||||||
DE(Corr)= -0.20313994 E(CORR)= -107.14826289 Delta=-9.86D-04
|
DE(Corr)= -0.20346576 E(CORR)= -107.14858871 Delta=-9.87D-04
|
||||||
NORM(A)= 0.46425851D+01
|
NORM(A)= 0.48915374D+01
|
||||||
Iteration Nr. 5
|
Iteration Nr. 5
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 1.6454641D+01 conv= 1.00D-05.
|
Norm of the A-vectors is 1.7492868D+01 conv= 1.00D-05.
|
||||||
RLE energy= -0.2072641348
|
RLE energy= -0.2075882109
|
||||||
DE(Corr)= 0.47154035E-01 E(CORR)= -106.89796891 Delta= 2.50D-01
|
DE(Corr)= 0.17030540 E(CORR)= -106.77481755 Delta= 3.74D-01
|
||||||
NORM(A)= 0.10232297D+01
|
NORM(A)= 0.10232590D+01
|
||||||
Iteration Nr. 6
|
Iteration Nr. 6
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 1.0762251D-01 conv= 1.00D-05.
|
Norm of the A-vectors is 1.0837105D-01 conv= 1.00D-05.
|
||||||
RLE energy= -0.2079155583
|
RLE energy= -0.2082420597
|
||||||
DE(Corr)= -0.20376956 E(CORR)= -107.14889251 Delta=-2.51D-01
|
DE(Corr)= -0.20412498 E(CORR)= -107.14924793 Delta=-3.74D-01
|
||||||
NORM(A)= 0.10250661D+01
|
NORM(A)= 0.10250888D+01
|
||||||
Iteration Nr. 7
|
Iteration Nr. 7
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 4.0598287D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 4.0075841D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.2077416999
|
RLE energy= -0.2080759801
|
||||||
DE(Corr)= -0.20660872 E(CORR)= -107.15173167 Delta=-2.84D-03
|
DE(Corr)= -0.20696297 E(CORR)= -107.15208592 Delta=-2.84D-03
|
||||||
NORM(A)= 0.10251518D+01
|
NORM(A)= 0.10251783D+01
|
||||||
Iteration Nr. 8
|
Iteration Nr. 8
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 3.1476993D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 3.1303267D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.2074531938
|
RLE energy= -0.2078081584
|
||||||
DE(Corr)= -0.20671407 E(CORR)= -107.15183701 Delta=-1.05D-04
|
DE(Corr)= -0.20706311 E(CORR)= -107.15218606 Delta=-1.00D-04
|
||||||
NORM(A)= 0.10253684D+01
|
NORM(A)= 0.10253889D+01
|
||||||
Iteration Nr. 9
|
Iteration Nr. 9
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 1.7066382D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 1.7850418D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.2072830085
|
RLE energy= -0.2076270514
|
||||||
DE(Corr)= -0.20687750 E(CORR)= -107.15200045 Delta=-1.63D-04
|
DE(Corr)= -0.20721284 E(CORR)= -107.15233579 Delta=-1.50D-04
|
||||||
NORM(A)= 0.10255634D+01
|
NORM(A)= 0.10256019D+01
|
||||||
Iteration Nr. 10
|
Iteration Nr. 10
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 9.1410017D-03 conv= 1.00D-05.
|
Norm of the A-vectors is 9.3095202D-03 conv= 1.00D-05.
|
||||||
RLE energy= -0.2070982568
|
RLE energy= -0.2074396450
|
||||||
DE(Corr)= -0.20698130 E(CORR)= -107.15210425 Delta=-1.04D-04
|
DE(Corr)= -0.20732204 E(CORR)= -107.15244499 Delta=-1.09D-04
|
||||||
NORM(A)= 0.10258157D+01
|
NORM(A)= 0.10258667D+01
|
||||||
Iteration Nr. 11
|
Iteration Nr. 11
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 6.0270105D-04 conv= 1.00D-05.
|
Norm of the A-vectors is 6.5456612D-04 conv= 1.00D-05.
|
||||||
RLE energy= -0.2070978021
|
RLE energy= -0.2074391920
|
||||||
DE(Corr)= -0.20709924 E(CORR)= -107.15222218 Delta=-1.18D-04
|
DE(Corr)= -0.20744070 E(CORR)= -107.15256365 Delta=-1.19D-04
|
||||||
NORM(A)= 0.10258206D+01
|
NORM(A)= 0.10258720D+01
|
||||||
Iteration Nr. 12
|
Iteration Nr. 12
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 2.9992790D-04 conv= 1.00D-05.
|
Norm of the A-vectors is 3.1556265D-04 conv= 1.00D-05.
|
||||||
RLE energy= -0.2070978690
|
RLE energy= -0.2074393281
|
||||||
DE(Corr)= -0.20709828 E(CORR)= -107.15222122 Delta= 9.60D-07
|
DE(Corr)= -0.20743968 E(CORR)= -107.15256263 Delta= 1.02D-06
|
||||||
NORM(A)= 0.10258227D+01
|
NORM(A)= 0.10258742D+01
|
||||||
Iteration Nr. 13
|
Iteration Nr. 13
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 9.6009722D-05 conv= 1.00D-05.
|
Norm of the A-vectors is 9.9656643D-05 conv= 1.00D-05.
|
||||||
RLE energy= -0.2070981562
|
RLE energy= -0.2074395640
|
||||||
DE(Corr)= -0.20709862 E(CORR)= -107.15222157 Delta=-3.41D-07
|
DE(Corr)= -0.20744001 E(CORR)= -107.15256296 Delta=-3.28D-07
|
||||||
NORM(A)= 0.10258228D+01
|
NORM(A)= 0.10258742D+01
|
||||||
Iteration Nr. 14
|
Iteration Nr. 14
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 4.9016768D-05 conv= 1.00D-05.
|
Norm of the A-vectors is 5.3110130D-05 conv= 1.00D-05.
|
||||||
RLE energy= -0.2070983980
|
RLE energy= -0.2074398025
|
||||||
DE(Corr)= -0.20709854 E(CORR)= -107.15222149 Delta= 7.19D-08
|
DE(Corr)= -0.20743995 E(CORR)= -107.15256290 Delta= 6.63D-08
|
||||||
NORM(A)= 0.10258224D+01
|
NORM(A)= 0.10258738D+01
|
||||||
Iteration Nr. 15
|
Iteration Nr. 15
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 2.7320270D-05 conv= 1.00D-05.
|
Norm of the A-vectors is 2.9617949D-05 conv= 1.00D-05.
|
||||||
RLE energy= -0.2070984428
|
RLE energy= -0.2074398388
|
||||||
DE(Corr)= -0.20709844 E(CORR)= -107.15222139 Delta= 1.01D-07
|
DE(Corr)= -0.20743984 E(CORR)= -107.15256279 Delta= 1.08D-07
|
||||||
NORM(A)= 0.10258221D+01
|
NORM(A)= 0.10258735D+01
|
||||||
Iteration Nr. 16
|
Iteration Nr. 16
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 9.9620415D-06 conv= 1.00D-05.
|
Norm of the A-vectors is 1.0522625D-05 conv= 1.00D-05.
|
||||||
RLE energy= -0.2070984225
|
RLE energy= -0.2074398140
|
||||||
DE(Corr)= -0.20709844 E(CORR)= -107.15222138 Delta= 8.05D-09
|
DE(Corr)= -0.20743983 E(CORR)= -107.15256278 Delta= 1.05D-08
|
||||||
NORM(A)= 0.10258221D+01
|
NORM(A)= 0.10258735D+01
|
||||||
CI/CC converged in 16 iterations to DelEn= 8.05D-09 Conv= 1.00D-07 ErrA1= 9.96D-06 Conv= 1.00D-05
|
Iteration Nr. 17
|
||||||
Largest amplitude= 4.25D-02
|
**********************
|
||||||
Time for triples= 3.90 seconds.
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
T4(CCSD)= -0.36128107D-02
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
T5(CCSD)= 0.90866852D-03
|
Norm of the A-vectors is 6.5391261D-06 conv= 1.00D-05.
|
||||||
CCSD(T)= -0.10715492553D+03
|
RLE energy= -0.2074398194
|
||||||
|
DE(Corr)= -0.20743982 E(CORR)= -107.15256277 Delta= 7.14D-09
|
||||||
|
NORM(A)= 0.10258735D+01
|
||||||
|
CI/CC converged in 17 iterations to DelEn= 7.14D-09 Conv= 1.00D-07 ErrA1= 6.54D-06 Conv= 1.00D-05
|
||||||
|
Largest amplitude= 4.24D-02
|
||||||
|
Time for triples= 6.96 seconds.
|
||||||
|
T4(CCSD)= -0.36257330D-02
|
||||||
|
T5(CCSD)= 0.91155359D-03
|
||||||
|
CCSD(T)= -0.10715527695D+03
|
||||||
Discarding MO integrals.
|
Discarding MO integrals.
|
||||||
Leave Link 913 at Tue Mar 26 00:00:32 2019, MaxMem= 33554432 cpu: 8.0
|
Leave Link 913 at Mon Apr 1 15:09:19 2019, MaxMem= 33554432 cpu: 10.4
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||||
|
|
||||||
@ -1261,18 +1262,20 @@
|
|||||||
---------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
No NMR shielding tensors so no spin-rotation constants.
|
No NMR shielding tensors so no spin-rotation constants.
|
||||||
Leave Link 601 at Tue Mar 26 00:00:32 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 601 at Mon Apr 1 15:09:19 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F1Li1\LOOS\26-Mar-2019\0
|
1\1\GINC-LCPQ-CURIE\SP\ROCCSD(T)-RW\CC-pVDZ\F1Li1\LOOS\01-Apr-2019\0\\
|
||||||
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\F,1,1.56359565\\Ve
|
#p ROCCSD(T,Window=(2,0)) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\F,1,1.5
|
||||||
rsion=ES64L-G09RevD.01\State=1-SG\HF=-106.9451229\MP2=-107.1519646\MP3
|
6359565\\Version=ES64L-G09RevD.01\State=1-SG\HF=-106.9451229\MP2=-107.
|
||||||
=-107.1472421\PUHF=-106.9451229\PMP2-0=-107.1519646\MP4SDQ=-107.153252
|
1522874\MP3=-107.1475696\PUHF=-106.9451229\PMP2-0=-107.1522874\MP4SDQ=
|
||||||
2\CCSD=-107.1522214\CCSD(T)=-107.1549255\RMSD=1.566e-09\PG=C*V [C*(Li1
|
-107.1535913\CCSD=-107.1525628\CCSD(T)=-107.1552769\RMSD=1.566e-09\PG=
|
||||||
F1)]\\@
|
C*V [C*(Li1F1)]\\@
|
||||||
|
|
||||||
|
|
||||||
SUPPORT THE RIGHT TO ARM BEARS!
|
SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE
|
||||||
(ADD A CLAWS TO THE BILL OF RIGHTS)
|
REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS
|
||||||
Job cpu time: 0 days 0 hours 0 minutes 9.3 seconds.
|
STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM.
|
||||||
|
THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG
|
||||||
|
Job cpu time: 0 days 0 hours 0 minutes 11.9 seconds.
|
||||||
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||||
Normal termination of Gaussian 09 at Tue Mar 26 00:00:32 2019.
|
Normal termination of Gaussian 09 at Mon Apr 1 15:09:19 2019.
|
||||||
|
@ -2,8 +2,8 @@
|
|||||||
Input=LiH.inp
|
Input=LiH.inp
|
||||||
Output=LiH.out
|
Output=LiH.out
|
||||||
Initial command:
|
Initial command:
|
||||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39965.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2816.inp" -scrdir="/mnt/beegfs/tmpdir/41747/"
|
||||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39966.
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2817.
|
||||||
|
|
||||||
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||||||
Gaussian, Inc. All Rights Reserved.
|
Gaussian, Inc. All Rights Reserved.
|
||||||
@ -76,21 +76,21 @@
|
|||||||
|
|
||||||
******************************************
|
******************************************
|
||||||
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||||||
26-Mar-2019
|
27-Mar-2019
|
||||||
******************************************
|
******************************************
|
||||||
-------------------------------------
|
-------------------------------------------------------------
|
||||||
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||||
-------------------------------------
|
-------------------------------------------------------------
|
||||||
1/38=1/1;
|
1/38=1/1;
|
||||||
2/12=2,17=6,18=5,40=1/2;
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||||
4//1;
|
4//1;
|
||||||
5/5=2,38=5/2;
|
5/5=2,38=5/2;
|
||||||
8/5=-1,6=4,9=120000,10=1/1,4;
|
8/5=-1,6=4,9=120000,10=3/1,4;
|
||||||
9/5=7,14=2/13;
|
9/5=7,14=2/13;
|
||||||
6/7=3/1;
|
6/7=3/1;
|
||||||
99/5=1,9=1/99;
|
99/5=1,9=1/99;
|
||||||
Leave Link 1 at Tue Mar 26 00:00:32 2019, MaxMem= 0 cpu: 0.0
|
Leave Link 1 at Wed Mar 27 13:45:07 2019, MaxMem= 0 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
--
|
--
|
||||||
G2
|
G2
|
||||||
@ -116,7 +116,7 @@
|
|||||||
NQMom= -4.0100000 0.0000000
|
NQMom= -4.0100000 0.0000000
|
||||||
NMagM= 3.2564240 2.7928460
|
NMagM= 3.2564240 2.7928460
|
||||||
AtZNuc= 3.0000000 1.0000000
|
AtZNuc= 3.0000000 1.0000000
|
||||||
Leave Link 101 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 101 at Wed Mar 27 13:45:07 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
Input orientation:
|
Input orientation:
|
||||||
---------------------------------------------------------------------
|
---------------------------------------------------------------------
|
||||||
@ -141,7 +141,7 @@
|
|||||||
2 1 0 0.000000 0.000000 -1.210897
|
2 1 0 0.000000 0.000000 -1.210897
|
||||||
---------------------------------------------------------------------
|
---------------------------------------------------------------------
|
||||||
Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195
|
Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195
|
||||||
Leave Link 202 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 202 at Wed Mar 27 13:45:07 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
Standard basis: CC-pVDZ (5D, 7F)
|
Standard basis: CC-pVDZ (5D, 7F)
|
||||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
@ -198,17 +198,17 @@
|
|||||||
Integral buffers will be 131072 words long.
|
Integral buffers will be 131072 words long.
|
||||||
Raffenetti 2 integral format.
|
Raffenetti 2 integral format.
|
||||||
Two-electron integral symmetry is turned on.
|
Two-electron integral symmetry is turned on.
|
||||||
Leave Link 301 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 301 at Wed Mar 27 13:45:07 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
One-electron integrals computed using PRISM.
|
One-electron integrals computed using PRISM.
|
||||||
NBasis= 19 RedAO= T EigKep= 5.57D-02 NBF= 10 1 4 4
|
NBasis= 19 RedAO= T EigKep= 5.57D-02 NBF= 10 1 4 4
|
||||||
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
|
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
|
||||||
Leave Link 302 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 302 at Wed Mar 27 13:45:08 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
DipDrv: MaxL=1.
|
DipDrv: MaxL=1.
|
||||||
Leave Link 303 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 303 at Wed Mar 27 13:45:08 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||||||
@ -226,7 +226,7 @@
|
|||||||
Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
||||||
(DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG)
|
(DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG)
|
||||||
The electronic state of the initial guess is 1-SG.
|
The electronic state of the initial guess is 1-SG.
|
||||||
Leave Link 401 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 401 at Wed Mar 27 13:45:08 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
Restricted open shell SCF:
|
Restricted open shell SCF:
|
||||||
Using DIIS extrapolation, IDIIS= 1040.
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
@ -362,7 +362,7 @@
|
|||||||
KE= 7.975630312462D+00 PE=-2.040675934916D+01 EE= 3.464167495713D+00
|
KE= 7.975630312462D+00 PE=-2.040675934916D+01 EE= 3.464167495713D+00
|
||||||
Annihilation of the first spin contaminant:
|
Annihilation of the first spin contaminant:
|
||||||
S**2 before annihilation 0.0000, after 0.0000
|
S**2 before annihilation 0.0000, after 0.0000
|
||||||
Leave Link 502 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 502 at Wed Mar 27 13:45:08 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
Windowed orbitals will be sorted by symmetry type.
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||||||
@ -374,59 +374,51 @@
|
|||||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
Petite list used in FoFCou.
|
Petite list used in FoFCou.
|
||||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||||||
ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
Range of M.O.s used for correlation: 1 19
|
||||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
NBasis= 19 NAE= 2 NBE= 2 NFC= 0 NFV= 0
|
||||||
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
NROrb= 19 NOA= 2 NOB= 2 NVA= 17 NVB= 17
|
||||||
Largest valence mixing into a core orbital is 2.95D-04
|
Singles contribution to E2= -0.2003369026D-17
|
||||||
Largest core mixing into a valence orbital is 9.30D-05
|
Leave Link 801 at Wed Mar 27 13:45:09 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
Largest valence mixing into a core orbital is 2.95D-04
|
|
||||||
Largest core mixing into a valence orbital is 9.30D-05
|
|
||||||
Range of M.O.s used for correlation: 2 19
|
|
||||||
NBasis= 19 NAE= 2 NBE= 2 NFC= 1 NFV= 0
|
|
||||||
NROrb= 18 NOA= 1 NOB= 1 NVA= 17 NVB= 17
|
|
||||||
Singles contribution to E2= -0.1958638665D-17
|
|
||||||
Leave Link 801 at Tue Mar 26 00:00:34 2019, MaxMem= 33554432 cpu: 0.2
|
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||||
Semi-Direct transformation.
|
Semi-Direct transformation.
|
||||||
ModeAB= 2 MOrb= 1 LenV= 33384192
|
ModeAB= 2 MOrb= 2 LenV= 33383877
|
||||||
LASXX= 729 LTotXX= 729 LenRXX= 729
|
LASXX= 1709 LTotXX= 1709 LenRXX= 1709
|
||||||
LTotAB= 939 MaxLAS= 3780 LenRXY= 3780
|
LTotAB= 2200 MaxLAS= 7980 LenRXY= 7980
|
||||||
NonZer= 4212 LenScr= 720896 LnRSAI= 0
|
NonZer= 8892 LenScr= 720896 LnRSAI= 0
|
||||||
LnScr1= 0 LExtra= 0 Total= 725405
|
LnScr1= 0 LExtra= 0 Total= 730585
|
||||||
MaxDsk= -1 SrtSym= F ITran= 4
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
DoSDTr: NPSUse= 1
|
DoSDTr: NPSUse= 1
|
||||||
JobTyp=1 Pass 1: I= 1 to 1.
|
JobTyp=1 Pass 1: I= 1 to 2.
|
||||||
(rs|ai) integrals will be sorted in core.
|
(rs|ai) integrals will be sorted in core.
|
||||||
Complete sort for first half transformation.
|
Complete sort for first half transformation.
|
||||||
First half transformation complete.
|
First half transformation complete.
|
||||||
Complete sort for second half transformation.
|
Complete sort for second half transformation.
|
||||||
Second half transformation complete.
|
Second half transformation complete.
|
||||||
ModeAB= 2 MOrb= 1 LenV= 33384192
|
ModeAB= 2 MOrb= 2 LenV= 33383877
|
||||||
LASXX= 729 LTotXX= 729 LenRXX= 729
|
LASXX= 1709 LTotXX= 1709 LenRXX= 7980
|
||||||
LTotAB= 825 MaxLAS= 3780 LenRXY= 3780
|
LTotAB= 1707 MaxLAS= 7980 LenRXY= 1707
|
||||||
NonZer= 4212 LenScr= 720896 LnRSAI= 0
|
NonZer= 8892 LenScr= 720896 LnRSAI= 0
|
||||||
LnScr1= 0 LExtra= 0 Total= 725405
|
LnScr1= 0 LExtra= 0 Total= 730583
|
||||||
MaxDsk= -1 SrtSym= F ITran= 4
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
DoSDTr: NPSUse= 1
|
DoSDTr: NPSUse= 1
|
||||||
JobTyp=2 Pass 1: I= 1 to 1.
|
JobTyp=2 Pass 1: I= 1 to 2.
|
||||||
(rs|ai) integrals will be sorted in core.
|
(rs|ai) integrals will be sorted in core.
|
||||||
Complete sort for first half transformation.
|
Complete sort for first half transformation.
|
||||||
First half transformation complete.
|
First half transformation complete.
|
||||||
Complete sort for second half transformation.
|
Complete sort for second half transformation.
|
||||||
Second half transformation complete.
|
Second half transformation complete.
|
||||||
Spin components of T(2) and E(2):
|
Spin components of T(2) and E(2):
|
||||||
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
alpha-alpha T2 = 0.7436973195D-05 E2= -0.2895729508D-04
|
||||||
alpha-beta T2 = 0.1275108857D-01 E2= -0.2242826448D-01
|
alpha-beta T2 = 0.1281703782D-01 E2= -0.2272229485D-01
|
||||||
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
beta-beta T2 = 0.7436973195D-05 E2= -0.2895729508D-04
|
||||||
ANorm= 0.1006355349D+01
|
ANorm= 0.1006395505D+01
|
||||||
E2 = -0.2242826448D-01 EUMP2 = -0.80061117610310D+01
|
E2 = -0.2278020944D-01 EUMP2 = -0.80064637059913D+01
|
||||||
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||||||
E(PUHF)= -0.79836834965D+01 E(PMP2)= -0.80061117610D+01
|
E(PUHF)= -0.79836834965D+01 E(PMP2)= -0.80064637060D+01
|
||||||
Leave Link 804 at Tue Mar 26 00:00:34 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 804 at Wed Mar 27 13:45:09 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
CIDS: MDV= 33554432.
|
CIDS: MDV= 33554432.
|
||||||
Frozen-core window: NFC= 1 NFV= 0.
|
|
||||||
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||||||
Using original routines for 1st iteration, S=T.
|
Using original routines for 1st iteration, S=T.
|
||||||
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||||||
@ -441,107 +433,107 @@
|
|||||||
Iterations= 50 Convergence= 0.100D-06
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
Iteration Nr. 1
|
Iteration Nr. 1
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
MP4(R+Q)= 0.61198082D-02
|
MP4(R+Q)= 0.61224217D-02
|
||||||
Maximum subspace dimension= 5
|
Maximum subspace dimension= 5
|
||||||
Norm of the A-vectors is 2.0569145D-03 conv= 1.00D-05.
|
Norm of the A-vectors is 2.1699043D-03 conv= 1.00D-05.
|
||||||
RLE energy= -0.0221458804
|
RLE energy= -0.0224942623
|
||||||
E3= -0.58338235D-02 EROMP3= -0.80119455845D+01
|
E3= -0.58328396D-02 EROMP3= -0.80122965455D+01
|
||||||
E4(SDQ)= -0.16713770D-02 ROMP4(SDQ)= -0.80136169615D+01
|
E4(SDQ)= -0.16691902D-02 ROMP4(SDQ)= -0.80139657357D+01
|
||||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
DE(Corr)= -0.22142280E-01 E(Corr)= -8.0058257762
|
DE(Corr)= -0.22490627E-01 E(Corr)= -8.0061741239
|
||||||
NORM(A)= 0.10061510D+01
|
NORM(A)= 0.10061891D+01
|
||||||
Iteration Nr. 2
|
Iteration Nr. 2
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
Norm of the A-vectors is 3.7436144D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 3.8694400D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0229736134
|
RLE energy= -0.0232655479
|
||||||
DE(Corr)= -0.27901907E-01 E(CORR)= -8.0115854033 Delta=-5.76D-03
|
DE(Corr)= -0.28248804E-01 E(CORR)= -8.0119323001 Delta=-5.76D-03
|
||||||
NORM(A)= 0.10066632D+01
|
NORM(A)= 0.10066649D+01
|
||||||
Iteration Nr. 3
|
Iteration Nr. 3
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
Norm of the A-vectors is 3.4142377D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 3.5383355D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0240418098
|
RLE energy= -0.0244999635
|
||||||
DE(Corr)= -0.28157676E-01 E(CORR)= -8.0118411725 Delta=-2.56D-04
|
DE(Corr)= -0.28487238E-01 E(CORR)= -8.0121707347 Delta=-2.38D-04
|
||||||
NORM(A)= 0.10074285D+01
|
NORM(A)= 0.10075427D+01
|
||||||
Iteration Nr. 4
|
Iteration Nr. 4
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
Norm of the A-vectors is 2.9593153D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 3.0054340D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0345730683
|
RLE energy= -0.0316228267
|
||||||
DE(Corr)= -0.28516357E-01 E(CORR)= -8.0121998534 Delta=-3.59D-04
|
DE(Corr)= -0.28897642E-01 E(CORR)= -8.0125811389 Delta=-4.10D-04
|
||||||
NORM(A)= 0.10183869D+01
|
NORM(A)= 0.10143337D+01
|
||||||
Iteration Nr. 5
|
Iteration Nr. 5
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
Norm of the A-vectors is 1.6950580D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 3.3872773D-03 conv= 1.00D-05.
|
||||||
RLE energy= -0.0285772986
|
RLE energy= -0.0287067448
|
||||||
DE(Corr)= -0.31957688E-01 E(CORR)= -8.0156411843 Delta=-3.44D-03
|
DE(Corr)= -0.31242640E-01 E(CORR)= -8.0149261364 Delta=-2.34D-03
|
||||||
NORM(A)= 0.10115366D+01
|
NORM(A)= 0.10113625D+01
|
||||||
Iteration Nr. 6
|
Iteration Nr. 6
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
Norm of the A-vectors is 9.6964835D-03 conv= 1.00D-05.
|
Norm of the A-vectors is 1.0901509D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0307615831
|
RLE energy= -0.0311025538
|
||||||
DE(Corr)= -0.30024967E-01 E(CORR)= -8.0137084632 Delta= 1.93D-03
|
DE(Corr)= -0.30301758E-01 E(CORR)= -8.0139852546 Delta= 9.41D-04
|
||||||
NORM(A)= 0.10140482D+01
|
NORM(A)= 0.10140703D+01
|
||||||
Iteration Nr. 7
|
Iteration Nr. 7
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
Norm of the A-vectors is 3.7304430D-04 conv= 1.00D-05.
|
Norm of the A-vectors is 3.7394899D-04 conv= 1.00D-05.
|
||||||
RLE energy= -0.0307355991
|
RLE energy= -0.0310791151
|
||||||
DE(Corr)= -0.30747356E-01 E(CORR)= -8.0144308528 Delta=-7.22D-04
|
DE(Corr)= -0.31090597E-01 E(CORR)= -8.0147740934 Delta=-7.89D-04
|
||||||
NORM(A)= 0.10139933D+01
|
NORM(A)= 0.10140235D+01
|
||||||
Iteration Nr. 8
|
Iteration Nr. 8
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
Norm of the A-vectors is 7.6019242D-05 conv= 1.00D-05.
|
Norm of the A-vectors is 8.8560090D-05 conv= 1.00D-05.
|
||||||
RLE energy= -0.0307338098
|
RLE energy= -0.0310790328
|
||||||
DE(Corr)= -0.30735410E-01 E(CORR)= -8.0144189064 Delta= 1.19D-05
|
DE(Corr)= -0.31080046E-01 E(CORR)= -8.0147635423 Delta= 1.06D-05
|
||||||
NORM(A)= 0.10139901D+01
|
NORM(A)= 0.10140232D+01
|
||||||
Iteration Nr. 9
|
Iteration Nr. 9
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
Norm of the A-vectors is 2.0739985D-05 conv= 1.00D-05.
|
Norm of the A-vectors is 2.2252724D-05 conv= 1.00D-05.
|
||||||
RLE energy= -0.0307353718
|
RLE energy= -0.0310806628
|
||||||
DE(Corr)= -0.30734621E-01 E(CORR)= -8.0144181174 Delta= 7.89D-07
|
DE(Corr)= -0.31079889E-01 E(CORR)= -8.0147633859 Delta= 1.56D-07
|
||||||
NORM(A)= 0.10139938D+01
|
NORM(A)= 0.10140273D+01
|
||||||
Iteration Nr. 10
|
Iteration Nr. 10
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
Norm of the A-vectors is 5.9581196D-06 conv= 1.00D-05.
|
Norm of the A-vectors is 6.3479641D-06 conv= 1.00D-05.
|
||||||
RLE energy= -0.0307353918
|
RLE energy= -0.0310807389
|
||||||
DE(Corr)= -0.30735369E-01 E(CORR)= -8.0144188655 Delta=-7.48D-07
|
DE(Corr)= -0.31080694E-01 E(CORR)= -8.0147641906 Delta=-8.05D-07
|
||||||
NORM(A)= 0.10139939D+01
|
NORM(A)= 0.10140276D+01
|
||||||
Iteration Nr. 11
|
Iteration Nr. 11
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
Norm of the A-vectors is 2.4248700D-06 conv= 1.00D-05.
|
Norm of the A-vectors is 2.5133087D-06 conv= 1.00D-05.
|
||||||
RLE energy= -0.0307353810
|
RLE energy= -0.0310807279
|
||||||
DE(Corr)= -0.30735390E-01 E(CORR)= -8.0144188869 Delta=-2.14D-08
|
DE(Corr)= -0.31080738E-01 E(CORR)= -8.0147642347 Delta=-4.40D-08
|
||||||
NORM(A)= 0.10139938D+01
|
NORM(A)= 0.10140275D+01
|
||||||
CI/CC converged in 11 iterations to DelEn=-2.14D-08 Conv= 1.00D-07 ErrA1= 2.42D-06 Conv= 1.00D-05
|
CI/CC converged in 11 iterations to DelEn=-4.40D-08 Conv= 1.00D-07 ErrA1= 2.51D-06 Conv= 1.00D-05
|
||||||
Largest amplitude= 5.38D-02
|
Largest amplitude= 5.38D-02
|
||||||
Time for triples= 0.00 seconds.
|
Time for triples= 0.40 seconds.
|
||||||
T4(CCSD)= 0.00000000D+00
|
T4(CCSD)= -0.94822610D-05
|
||||||
T5(CCSD)= 0.00000000D+00
|
T5(CCSD)= 0.23751002D-06
|
||||||
CCSD(T)= -0.80144188869D+01
|
CCSD(T)= -0.80147734794D+01
|
||||||
Discarding MO integrals.
|
Discarding MO integrals.
|
||||||
Leave Link 913 at Tue Mar 26 00:00:36 2019, MaxMem= 33554432 cpu: 1.1
|
Leave Link 913 at Wed Mar 27 13:45:13 2019, MaxMem= 33554432 cpu: 1.5
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||||
|
|
||||||
@ -922,18 +914,19 @@
|
|||||||
---------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
No NMR shielding tensors so no spin-rotation constants.
|
No NMR shielding tensors so no spin-rotation constants.
|
||||||
Leave Link 601 at Tue Mar 26 00:00:36 2019, MaxMem= 33554432 cpu: 0.2
|
Leave Link 601 at Wed Mar 27 13:45:13 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H1Li1\LOOS\26-Mar-2019\0
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\H1Li1\LOOS\27-Mar-2019\
|
||||||
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\H,1,1.61452972\\Ve
|
0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\
|
||||||
rsion=ES64L-G09RevD.01\State=1-SG\HF=-7.9836835\MP2=-8.0061118\MP3=-8.
|
0,1\Li\H,1,1.61452972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.98368
|
||||||
0119456\PUHF=-7.9836835\PMP2-0=-8.0061118\MP4SDQ=-8.013617\CCSD=-8.014
|
35\MP2=-8.0064637\MP3=-8.0122965\PUHF=-7.9836835\PMP2-0=-8.0064637\MP4
|
||||||
4189\CCSD(T)=-8.0144189\RMSD=8.824e-09\PG=C*V [C*(H1Li1)]\\@
|
SDQ=-8.0139657\CCSD=-8.0147642\CCSD(T)=-8.0147735\RMSD=8.824e-09\PG=C*
|
||||||
|
V [C*(H1Li1)]\\@
|
||||||
|
|
||||||
|
|
||||||
The chemist is a guest at the physicist's table and
|
ONE OF THE BENEFITS OF A COLLEGE EDUCATION
|
||||||
frequently dines well.
|
IS TO SHOW THE BOY ITS LITTLE AVAIL
|
||||||
-- Richard Bersohn
|
EMERSON IN 'CULTURE'
|
||||||
Job cpu time: 0 days 0 hours 0 minutes 2.4 seconds.
|
Job cpu time: 0 days 0 hours 0 minutes 3.3 seconds.
|
||||||
File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||||
Normal termination of Gaussian 09 at Tue Mar 26 00:00:36 2019.
|
Normal termination of Gaussian 09 at Wed Mar 27 13:45:13 2019.
|
||||||
|
@ -2,8 +2,8 @@
|
|||||||
Input=Na2.inp
|
Input=Na2.inp
|
||||||
Output=Na2.out
|
Output=Na2.out
|
||||||
Initial command:
|
Initial command:
|
||||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39998.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2838.inp" -scrdir="/mnt/beegfs/tmpdir/41747/"
|
||||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39999.
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2839.
|
||||||
|
|
||||||
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||||||
Gaussian, Inc. All Rights Reserved.
|
Gaussian, Inc. All Rights Reserved.
|
||||||
@ -76,21 +76,21 @@
|
|||||||
|
|
||||||
******************************************
|
******************************************
|
||||||
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||||||
26-Mar-2019
|
27-Mar-2019
|
||||||
******************************************
|
******************************************
|
||||||
-------------------------------------
|
-------------------------------------------------------------
|
||||||
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
|
||||||
-------------------------------------
|
-------------------------------------------------------------
|
||||||
1/38=1/1;
|
1/38=1/1;
|
||||||
2/12=2,17=6,18=5,40=1/2;
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||||
4//1;
|
4//1;
|
||||||
5/5=2,38=5/2;
|
5/5=2,38=5/2;
|
||||||
8/5=-1,6=4,9=120000,10=1/1,4;
|
8/5=-1,6=4,9=120000,10=3/1,4;
|
||||||
9/5=7,14=2/13;
|
9/5=7,14=2/13;
|
||||||
6/7=3/1;
|
6/7=3/1;
|
||||||
99/5=1,9=1/99;
|
99/5=1,9=1/99;
|
||||||
Leave Link 1 at Tue Mar 26 00:03:00 2019, MaxMem= 0 cpu: 0.0
|
Leave Link 1 at Wed Mar 27 13:48:29 2019, MaxMem= 0 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
--
|
--
|
||||||
G2
|
G2
|
||||||
@ -116,7 +116,7 @@
|
|||||||
NQMom= 10.4000000 10.4000000
|
NQMom= 10.4000000 10.4000000
|
||||||
NMagM= 2.2175200 2.2175200
|
NMagM= 2.2175200 2.2175200
|
||||||
AtZNuc= 11.0000000 11.0000000
|
AtZNuc= 11.0000000 11.0000000
|
||||||
Leave Link 101 at Tue Mar 26 00:03:00 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 101 at Wed Mar 27 13:48:29 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
Input orientation:
|
Input orientation:
|
||||||
---------------------------------------------------------------------
|
---------------------------------------------------------------------
|
||||||
@ -141,7 +141,7 @@
|
|||||||
2 11 0 0.000000 0.000000 -1.507479
|
2 11 0 0.000000 0.000000 -1.507479
|
||||||
---------------------------------------------------------------------
|
---------------------------------------------------------------------
|
||||||
Rotational constants (GHZ): 0.0000000 4.8367086 4.8367086
|
Rotational constants (GHZ): 0.0000000 4.8367086 4.8367086
|
||||||
Leave Link 202 at Tue Mar 26 00:03:00 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 202 at Wed Mar 27 13:48:29 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
Standard basis: CC-pVDZ (5D, 7F)
|
Standard basis: CC-pVDZ (5D, 7F)
|
||||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
@ -269,7 +269,7 @@
|
|||||||
Integral buffers will be 131072 words long.
|
Integral buffers will be 131072 words long.
|
||||||
Raffenetti 2 integral format.
|
Raffenetti 2 integral format.
|
||||||
Two-electron integral symmetry is turned on.
|
Two-electron integral symmetry is turned on.
|
||||||
Leave Link 301 at Tue Mar 26 00:03:00 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 301 at Wed Mar 27 13:48:30 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
@ -277,10 +277,10 @@
|
|||||||
One-electron integral symmetry used in STVInt
|
One-electron integral symmetry used in STVInt
|
||||||
NBasis= 36 RedAO= T EigKep= 5.17D-03 NBF= 9 1 4 4 1 9 4 4
|
NBasis= 36 RedAO= T EigKep= 5.17D-03 NBF= 9 1 4 4 1 9 4 4
|
||||||
NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4
|
NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4
|
||||||
Leave Link 302 at Tue Mar 26 00:03:01 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 302 at Wed Mar 27 13:48:30 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
DipDrv: MaxL=1.
|
DipDrv: MaxL=1.
|
||||||
Leave Link 303 at Tue Mar 26 00:03:01 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 303 at Wed Mar 27 13:48:30 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||||||
@ -301,7 +301,7 @@
|
|||||||
(PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
|
(PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
|
||||||
(SGU)
|
(SGU)
|
||||||
The electronic state of the initial guess is 1-SGG.
|
The electronic state of the initial guess is 1-SGG.
|
||||||
Leave Link 401 at Tue Mar 26 00:03:01 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 401 at Wed Mar 27 13:48:30 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
Restricted open shell SCF:
|
Restricted open shell SCF:
|
||||||
Using DIIS extrapolation, IDIIS= 1040.
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
@ -437,7 +437,7 @@
|
|||||||
KE= 3.237631256312D+02 PE=-8.223267296823D+02 EE= 1.536219603672D+02
|
KE= 3.237631256312D+02 PE=-8.223267296823D+02 EE= 1.536219603672D+02
|
||||||
Annihilation of the first spin contaminant:
|
Annihilation of the first spin contaminant:
|
||||||
S**2 before annihilation 0.0000, after 0.0000
|
S**2 before annihilation 0.0000, after 0.0000
|
||||||
Leave Link 502 at Tue Mar 26 00:03:01 2019, MaxMem= 33554432 cpu: 0.2
|
Leave Link 502 at Wed Mar 27 13:48:31 2019, MaxMem= 33554432 cpu: 0.4
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
Windowed orbitals will be sorted by symmetry type.
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
||||||
@ -452,56 +452,56 @@
|
|||||||
ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
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
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
Largest valence mixing into a core orbital is 1.05D-04
|
Largest valence mixing into a core orbital is 1.45D-05
|
||||||
Largest core mixing into a valence orbital is 7.62D-05
|
Largest core mixing into a valence orbital is 1.40D-05
|
||||||
Largest valence mixing into a core orbital is 1.05D-04
|
Largest valence mixing into a core orbital is 1.45D-05
|
||||||
Largest core mixing into a valence orbital is 7.62D-05
|
Largest core mixing into a valence orbital is 1.40D-05
|
||||||
Range of M.O.s used for correlation: 11 36
|
Range of M.O.s used for correlation: 3 36
|
||||||
NBasis= 36 NAE= 11 NBE= 11 NFC= 10 NFV= 0
|
NBasis= 36 NAE= 11 NBE= 11 NFC= 2 NFV= 0
|
||||||
NROrb= 26 NOA= 1 NOB= 1 NVA= 25 NVB= 25
|
NROrb= 34 NOA= 9 NOB= 9 NVA= 25 NVB= 25
|
||||||
Singles contribution to E2= -0.4756456404D-17
|
Singles contribution to E2= -0.5078981717D-17
|
||||||
Leave Link 801 at Tue Mar 26 00:03:02 2019, MaxMem= 33554432 cpu: 0.3
|
Leave Link 801 at Wed Mar 27 13:48:32 2019, MaxMem= 33554432 cpu: 0.5
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||||
Semi-Direct transformation.
|
Semi-Direct transformation.
|
||||||
ModeAB= 4 MOrb= 1 LenV= 33340300
|
ModeAB= 4 MOrb= 9 LenV= 33335764
|
||||||
LASXX= 1104 LTotXX= 1104 LenRXX= 2406
|
LASXX= 18244 LTotXX= 18244 LenRXX= 40156
|
||||||
LTotAB= 1302 MaxLAS= 11128 LenRXY= 0
|
LTotAB= 21912 MaxLAS= 130968 LenRXY= 0
|
||||||
NonZer= 3510 LenScr= 720896 LnRSAI= 11128
|
NonZer= 58400 LenScr= 720896 LnRSAI= 130968
|
||||||
LnScr1= 720896 LExtra= 0 Total= 1455326
|
LnScr1= 720896 LExtra= 0 Total= 1612916
|
||||||
MaxDsk= -1 SrtSym= T ITran= 4
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||||||
DoSDTr: NPSUse= 1
|
DoSDTr: NPSUse= 1
|
||||||
JobTyp=1 Pass 1: I= 1 to 1.
|
JobTyp=1 Pass 1: I= 1 to 9.
|
||||||
(rs|ai) integrals will be sorted in core.
|
(rs|ai) integrals will be sorted in core.
|
||||||
Complete sort for first half transformation.
|
Complete sort for first half transformation.
|
||||||
First half transformation complete.
|
First half transformation complete.
|
||||||
Complete sort for second half transformation.
|
Complete sort for second half transformation.
|
||||||
Second half transformation complete.
|
Second half transformation complete.
|
||||||
ModeAB= 4 MOrb= 1 LenV= 33340300
|
ModeAB= 4 MOrb= 9 LenV= 33335764
|
||||||
LASXX= 1104 LTotXX= 1104 LenRXX= 2296
|
LASXX= 18244 LTotXX= 18244 LenRXX= 30070
|
||||||
LTotAB= 1192 MaxLAS= 11128 LenRXY= 0
|
LTotAB= 11826 MaxLAS= 130968 LenRXY= 0
|
||||||
NonZer= 3400 LenScr= 720896 LnRSAI= 11128
|
NonZer= 48314 LenScr= 720896 LnRSAI= 130968
|
||||||
LnScr1= 720896 LExtra= 0 Total= 1455216
|
LnScr1= 720896 LExtra= 0 Total= 1602830
|
||||||
MaxDsk= -1 SrtSym= T ITran= 4
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||||||
DoSDTr: NPSUse= 1
|
DoSDTr: NPSUse= 1
|
||||||
JobTyp=2 Pass 1: I= 1 to 1.
|
JobTyp=2 Pass 1: I= 1 to 9.
|
||||||
(rs|ai) integrals will be sorted in core.
|
(rs|ai) integrals will be sorted in core.
|
||||||
Complete sort for first half transformation.
|
Complete sort for first half transformation.
|
||||||
First half transformation complete.
|
First half transformation complete.
|
||||||
Complete sort for second half transformation.
|
Complete sort for second half transformation.
|
||||||
Second half transformation complete.
|
Second half transformation complete.
|
||||||
Spin components of T(2) and E(2):
|
Spin components of T(2) and E(2):
|
||||||
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
alpha-alpha T2 = 0.1805814606D-03 E2= -0.4990590959D-03
|
||||||
alpha-beta T2 = 0.3228379599D-01 E2= -0.1726009130D-01
|
alpha-beta T2 = 0.3292015301D-01 E2= -0.1922392373D-01
|
||||||
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
beta-beta T2 = 0.1805814606D-03 E2= -0.4990590959D-03
|
||||||
ANorm= 0.1016013679D+01
|
ANorm= 0.1016504459D+01
|
||||||
E2 = -0.1726009130D-01 EUMP2 = -0.32372131647077D+03
|
E2 = -0.2022204192D-01 EUMP2 = -0.32372427842139D+03
|
||||||
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||||||
E(PUHF)= -0.32370405638D+03 E(PMP2)= -0.32372131647D+03
|
E(PUHF)= -0.32370405638D+03 E(PMP2)= -0.32372427842D+03
|
||||||
Leave Link 804 at Tue Mar 26 00:03:02 2019, MaxMem= 33554432 cpu: 0.3
|
Leave Link 804 at Wed Mar 27 13:48:33 2019, MaxMem= 33554432 cpu: 0.8
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
CIDS: MDV= 33554432.
|
CIDS: MDV= 33554432.
|
||||||
Frozen-core window: NFC= 10 NFV= 0.
|
Frozen-core window: NFC= 2 NFV= 0.
|
||||||
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||||||
Using original routines for 1st iteration, S=T.
|
Using original routines for 1st iteration, S=T.
|
||||||
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||||||
@ -516,119 +516,127 @@
|
|||||||
Iterations= 50 Convergence= 0.100D-06
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
Iteration Nr. 1
|
Iteration Nr. 1
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
MP4(R+Q)= 0.59089194D-02
|
MP4(R+Q)= 0.58397686D-02
|
||||||
Maximum subspace dimension= 5
|
Maximum subspace dimension= 5
|
||||||
Norm of the A-vectors is 6.5605426D-03 conv= 1.00D-05.
|
Norm of the A-vectors is 8.1082795D-03 conv= 1.00D-05.
|
||||||
RLE energy= -0.0167202967
|
RLE energy= -0.0196367961
|
||||||
E3= -0.53516981D-02 EROMP3= -0.32372666817D+03
|
E3= -0.52370804D-02 EROMP3= -0.32372951550D+03
|
||||||
E4(SDQ)= -0.21392798D-02 ROMP4(SDQ)= -0.32372880745D+03
|
E4(SDQ)= -0.21676909D-02 ROMP4(SDQ)= -0.32373168319D+03
|
||||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
DE(Corr)= -0.16702870E-01 E(Corr)= -323.72075925
|
DE(Corr)= -0.19619354E-01 E(Corr)= -323.72367573
|
||||||
NORM(A)= 0.10149488D+01
|
NORM(A)= 0.10153645D+01
|
||||||
Iteration Nr. 2
|
Iteration Nr. 2
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
Norm of the A-vectors is 7.3001532D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 1.1157649D-01 conv= 1.00D-05.
|
||||||
RLE energy= -0.0171260160
|
RLE energy= -0.0200557424
|
||||||
DE(Corr)= -0.21903125E-01 E(CORR)= -323.72595950 Delta=-5.20D-03
|
DE(Corr)= -0.24695862E-01 E(CORR)= -323.72875224 Delta=-5.08D-03
|
||||||
NORM(A)= 0.10157645D+01
|
NORM(A)= 0.10162191D+01
|
||||||
Iteration Nr. 3
|
Iteration Nr. 3
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
Norm of the A-vectors is 7.0179781D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 1.0492627D-01 conv= 1.00D-05.
|
||||||
RLE energy= -0.0182271049
|
RLE energy= -0.0274686094
|
||||||
DE(Corr)= -0.22081815E-01 E(CORR)= -323.72613819 Delta=-1.79D-04
|
DE(Corr)= -0.24889165E-01 E(CORR)= -323.72894554 Delta=-1.93D-04
|
||||||
NORM(A)= 0.10182643D+01
|
NORM(A)= 0.10374603D+01
|
||||||
Iteration Nr. 4
|
Iteration Nr. 4
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
Norm of the A-vectors is 6.2150541D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 2.8188175D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0279255846
|
RLE energy= -0.0247385046
|
||||||
DE(Corr)= -0.22606855E-01 E(CORR)= -323.72666323 Delta=-5.25D-04
|
DE(Corr)= -0.28241718E-01 E(CORR)= -323.73229810 Delta=-3.35D-03
|
||||||
NORM(A)= 0.10521928D+01
|
NORM(A)= 0.10288294D+01
|
||||||
Iteration Nr. 5
|
Iteration Nr. 5
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
Norm of the A-vectors is 1.2605737D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 5.1475725D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0267547366
|
RLE energy= -0.0290836481
|
||||||
DE(Corr)= -0.27052698E-01 E(CORR)= -323.73110908 Delta=-4.45D-03
|
DE(Corr)= -0.27128157E-01 E(CORR)= -323.73118454 Delta= 1.11D-03
|
||||||
NORM(A)= 0.10470664D+01
|
NORM(A)= 0.10451493D+01
|
||||||
Iteration Nr. 6
|
Iteration Nr. 6
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
Norm of the A-vectors is 2.9654080D-03 conv= 1.00D-05.
|
Norm of the A-vectors is 2.4901727D-03 conv= 1.00D-05.
|
||||||
RLE energy= -0.0263719422
|
RLE energy= -0.0291491036
|
||||||
DE(Corr)= -0.26538911E-01 E(CORR)= -323.73059529 Delta= 5.14D-04
|
DE(Corr)= -0.29124114E-01 E(CORR)= -323.73318049 Delta=-2.00D-03
|
||||||
NORM(A)= 0.10455260D+01
|
NORM(A)= 0.10454180D+01
|
||||||
Iteration Nr. 7
|
Iteration Nr. 7
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
Norm of the A-vectors is 2.1806354D-04 conv= 1.00D-05.
|
Norm of the A-vectors is 5.5219771D-04 conv= 1.00D-05.
|
||||||
RLE energy= -0.0263808404
|
RLE energy= -0.0291428660
|
||||||
DE(Corr)= -0.26374103E-01 E(CORR)= -323.73043048 Delta= 1.65D-04
|
DE(Corr)= -0.29154572E-01 E(CORR)= -323.73321095 Delta=-3.05D-05
|
||||||
NORM(A)= 0.10455848D+01
|
NORM(A)= 0.10453998D+01
|
||||||
Iteration Nr. 8
|
Iteration Nr. 8
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
Norm of the A-vectors is 8.7361230D-05 conv= 1.00D-05.
|
Norm of the A-vectors is 2.5378347D-04 conv= 1.00D-05.
|
||||||
RLE energy= -0.0263744695
|
RLE energy= -0.0291599733
|
||||||
DE(Corr)= -0.26378912E-01 E(CORR)= -323.73043529 Delta=-4.81D-06
|
DE(Corr)= -0.29151852E-01 E(CORR)= -323.73320823 Delta= 2.72D-06
|
||||||
NORM(A)= 0.10455560D+01
|
NORM(A)= 0.10454793D+01
|
||||||
Iteration Nr. 9
|
Iteration Nr. 9
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
Norm of the A-vectors is 2.7410347D-05 conv= 1.00D-05.
|
Norm of the A-vectors is 1.0060294D-04 conv= 1.00D-05.
|
||||||
RLE energy= -0.0263761911
|
RLE energy= -0.0291594940
|
||||||
DE(Corr)= -0.26375402E-01 E(CORR)= -323.73043178 Delta= 3.51D-06
|
DE(Corr)= -0.29159592E-01 E(CORR)= -323.73321597 Delta=-7.74D-06
|
||||||
NORM(A)= 0.10455643D+01
|
NORM(A)= 0.10454808D+01
|
||||||
Iteration Nr. 10
|
Iteration Nr. 10
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
Norm of the A-vectors is 1.0358328D-05 conv= 1.00D-05.
|
Norm of the A-vectors is 3.0962731D-05 conv= 1.00D-05.
|
||||||
RLE energy= -0.0263763942
|
RLE energy= -0.0291597786
|
||||||
DE(Corr)= -0.26376230E-01 E(CORR)= -323.73043261 Delta=-8.28D-07
|
DE(Corr)= -0.29159652E-01 E(CORR)= -323.73321603 Delta=-5.99D-08
|
||||||
NORM(A)= 0.10455658D+01
|
NORM(A)= 0.10454817D+01
|
||||||
Iteration Nr. 11
|
Iteration Nr. 11
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
Norm of the A-vectors is 2.4227166D-06 conv= 1.00D-05.
|
Norm of the A-vectors is 1.6435046D-05 conv= 1.00D-05.
|
||||||
RLE energy= -0.0263763474
|
RLE energy= -0.0291596029
|
||||||
DE(Corr)= -0.26376374E-01 E(CORR)= -323.73043275 Delta=-1.44D-07
|
DE(Corr)= -0.29159711E-01 E(CORR)= -323.73321609 Delta=-5.86D-08
|
||||||
NORM(A)= 0.10455656D+01
|
NORM(A)= 0.10454807D+01
|
||||||
Iteration Nr. 12
|
Iteration Nr. 12
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
Norm of the A-vectors is 1.1155135D-06 conv= 1.00D-05.
|
Norm of the A-vectors is 4.3767412D-06 conv= 1.00D-05.
|
||||||
RLE energy= -0.0263763401
|
RLE energy= -0.0291595819
|
||||||
DE(Corr)= -0.26376347E-01 E(CORR)= -323.73043273 Delta= 2.69D-08
|
DE(Corr)= -0.29159601E-01 E(CORR)= -323.73321598 Delta= 1.10D-07
|
||||||
NORM(A)= 0.10455656D+01
|
NORM(A)= 0.10454805D+01
|
||||||
CI/CC converged in 12 iterations to DelEn= 2.69D-08 Conv= 1.00D-07 ErrA1= 1.12D-06 Conv= 1.00D-05
|
Iteration Nr. 13
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
|
Norm of the A-vectors is 1.8108790D-06 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0291595788
|
||||||
|
DE(Corr)= -0.29159582E-01 E(CORR)= -323.73321596 Delta= 1.95D-08
|
||||||
|
NORM(A)= 0.10454805D+01
|
||||||
|
CI/CC converged in 13 iterations to DelEn= 1.95D-08 Conv= 1.00D-07 ErrA1= 1.81D-06 Conv= 1.00D-05
|
||||||
Dominant configurations:
|
Dominant configurations:
|
||||||
***********************
|
***********************
|
||||||
Spin Case I J A B Value
|
Spin Case I J A B Value
|
||||||
ABAB 11 11 12 12 -0.113569D+00
|
ABAB 11 11 12 12 -0.113091D+00
|
||||||
Largest amplitude= 1.14D-01
|
Largest amplitude= 1.13D-01
|
||||||
Time for triples= 0.00 seconds.
|
Time for triples= 60.66 seconds.
|
||||||
T4(CCSD)= 0.00000000D+00
|
T4(CCSD)= -0.15791618D-03
|
||||||
T5(CCSD)= 0.00000000D+00
|
T5(CCSD)= -0.26347498D-07
|
||||||
CCSD(T)= -0.32373043273D+03
|
CCSD(T)= -0.32373337390D+03
|
||||||
Discarding MO integrals.
|
Discarding MO integrals.
|
||||||
Leave Link 913 at Tue Mar 26 00:03:06 2019, MaxMem= 33554432 cpu: 1.8
|
Leave Link 913 at Wed Mar 27 13:50:40 2019, MaxMem= 33554432 cpu: 71.5
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||||
|
|
||||||
@ -1596,20 +1604,17 @@
|
|||||||
---------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
No NMR shielding tensors so no spin-rotation constants.
|
No NMR shielding tensors so no spin-rotation constants.
|
||||||
Leave Link 601 at Tue Mar 26 00:03:06 2019, MaxMem= 33554432 cpu: 0.2
|
Leave Link 601 at Wed Mar 27 13:50:41 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Na2\LOOS\26-Mar-2019\0\\
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Na2\LOOS\27-Mar-2019\0\
|
||||||
#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Na\Na,1,3.0149584\\Vers
|
\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0,
|
||||||
ion=ES64L-G09RevD.01\State=1-SGG\HF=-323.7040564\MP2=-323.7213165\MP3=
|
1\Na\Na,1,3.0149584\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-323.7040
|
||||||
-323.7266682\PUHF=-323.7040564\PMP2-0=-323.7213165\MP4SDQ=-323.7288074
|
564\MP2=-323.7242784\MP3=-323.7295155\PUHF=-323.7040564\PMP2-0=-323.72
|
||||||
\CCSD=-323.7304327\CCSD(T)=-323.7304327\RMSD=4.304e-09\PG=D*H [C*(Na1.
|
42784\MP4SDQ=-323.7316832\CCSD=-323.733216\CCSD(T)=-323.7333739\RMSD=4
|
||||||
Na1)]\\@
|
.304e-09\PG=D*H [C*(Na1.Na1)]\\@
|
||||||
|
|
||||||
|
|
||||||
THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE;
|
NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH.
|
||||||
ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C.
|
Job cpu time: 0 days 0 hours 1 minutes 14.8 seconds.
|
||||||
EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL
|
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||||
THE REST IS POETRY, IMAGINATION. -- MAX PLANCK
|
Normal termination of Gaussian 09 at Wed Mar 27 13:50:41 2019.
|
||||||
Job cpu time: 0 days 0 hours 0 minutes 3.4 seconds.
|
|
||||||
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
||||||
Normal termination of Gaussian 09 at Tue Mar 26 00:03:06 2019.
|
|
||||||
|
@ -2,8 +2,8 @@
|
|||||||
Input=NaCl.inp
|
Input=NaCl.inp
|
||||||
Output=NaCl.out
|
Output=NaCl.out
|
||||||
Initial command:
|
Initial command:
|
||||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40000.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "./Gau-36059.inp" -scrdir="./"
|
||||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40001.
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 36060.
|
||||||
|
|
||||||
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||||||
Gaussian, Inc. All Rights Reserved.
|
Gaussian, Inc. All Rights Reserved.
|
||||||
@ -76,21 +76,21 @@
|
|||||||
|
|
||||||
******************************************
|
******************************************
|
||||||
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||||||
26-Mar-2019
|
1-Apr-2019
|
||||||
******************************************
|
******************************************
|
||||||
-------------------------------------
|
--------------------------------------------------
|
||||||
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
#p ROCCSD(T,Window=(7,0)) cc-pVDZ pop=full gfprint
|
||||||
-------------------------------------
|
--------------------------------------------------
|
||||||
1/38=1/1;
|
1/38=1/1;
|
||||||
2/12=2,17=6,18=5,40=1/2;
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||||
4//1;
|
4//1;
|
||||||
5/5=2,38=5/2;
|
5/5=2,38=5/2;
|
||||||
8/5=-1,6=4,9=120000,10=1/1,4;
|
8/5=-1,6=4,9=120000,10=91,37=7/1,4;
|
||||||
9/5=7,14=2/13;
|
9/5=7,14=2/13;
|
||||||
6/7=3/1;
|
6/7=3/1;
|
||||||
99/5=1,9=1/99;
|
99/5=1,9=1/99;
|
||||||
Leave Link 1 at Tue Mar 26 00:03:06 2019, MaxMem= 0 cpu: 0.0
|
Leave Link 1 at Mon Apr 1 15:14:46 2019, MaxMem= 0 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
--
|
--
|
||||||
G2
|
G2
|
||||||
@ -116,7 +116,7 @@
|
|||||||
NQMom= 10.4000000 -8.1650000
|
NQMom= 10.4000000 -8.1650000
|
||||||
NMagM= 2.2175200 0.8218740
|
NMagM= 2.2175200 0.8218740
|
||||||
AtZNuc= 11.0000000 17.0000000
|
AtZNuc= 11.0000000 17.0000000
|
||||||
Leave Link 101 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 101 at Mon Apr 1 15:14:46 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
Input orientation:
|
Input orientation:
|
||||||
---------------------------------------------------------------------
|
---------------------------------------------------------------------
|
||||||
@ -141,7 +141,7 @@
|
|||||||
2 17 0 0.000000 0.000000 0.927443
|
2 17 0 0.000000 0.000000 0.927443
|
||||||
---------------------------------------------------------------------
|
---------------------------------------------------------------------
|
||||||
Rotational constants (GHZ): 0.0000000 6.5375350 6.5375350
|
Rotational constants (GHZ): 0.0000000 6.5375350 6.5375350
|
||||||
Leave Link 202 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 202 at Mon Apr 1 15:14:46 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
Standard basis: CC-pVDZ (5D, 7F)
|
Standard basis: CC-pVDZ (5D, 7F)
|
||||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
@ -261,17 +261,17 @@
|
|||||||
Integral buffers will be 131072 words long.
|
Integral buffers will be 131072 words long.
|
||||||
Raffenetti 2 integral format.
|
Raffenetti 2 integral format.
|
||||||
Two-electron integral symmetry is turned on.
|
Two-electron integral symmetry is turned on.
|
||||||
Leave Link 301 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 301 at Mon Apr 1 15:14:46 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
One-electron integrals computed using PRISM.
|
One-electron integrals computed using PRISM.
|
||||||
NBasis= 36 RedAO= T EigKep= 5.47D-02 NBF= 18 2 8 8
|
NBasis= 36 RedAO= T EigKep= 5.47D-02 NBF= 18 2 8 8
|
||||||
NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 8 8
|
NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 8 8
|
||||||
Leave Link 302 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 302 at Mon Apr 1 15:14:46 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
DipDrv: MaxL=1.
|
DipDrv: MaxL=1.
|
||||||
Leave Link 303 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 303 at Mon Apr 1 15:14:46 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
ExpMin= 2.05D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
ExpMin= 2.05D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||||||
@ -291,7 +291,7 @@
|
|||||||
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
|
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
|
||||||
(DLTA) (PI) (PI) (SG)
|
(DLTA) (PI) (PI) (SG)
|
||||||
The electronic state of the initial guess is 1-SG.
|
The electronic state of the initial guess is 1-SG.
|
||||||
Leave Link 401 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 401 at Mon Apr 1 15:14:47 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
Restricted open shell SCF:
|
Restricted open shell SCF:
|
||||||
Using DIIS extrapolation, IDIIS= 1040.
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
@ -440,7 +440,7 @@
|
|||||||
KE= 6.214484917563D+02 PE=-1.570621048766D+03 EE= 2.858219457983D+02
|
KE= 6.214484917563D+02 PE=-1.570621048766D+03 EE= 2.858219457983D+02
|
||||||
Annihilation of the first spin contaminant:
|
Annihilation of the first spin contaminant:
|
||||||
S**2 before annihilation 0.0000, after 0.0000
|
S**2 before annihilation 0.0000, after 0.0000
|
||||||
Leave Link 502 at Tue Mar 26 00:03:08 2019, MaxMem= 33554432 cpu: 0.3
|
Leave Link 502 at Mon Apr 1 15:14:47 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
Windowed orbitals will be sorted by symmetry type.
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||||||
@ -452,59 +452,52 @@
|
|||||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
Petite list used in FoFCou.
|
Petite list used in FoFCou.
|
||||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||||||
ExpMin= 2.05D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
Range of M.O.s used for correlation: 7 36
|
||||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
NBasis= 36 NAE= 14 NBE= 14 NFC= 6 NFV= 0
|
||||||
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
NROrb= 30 NOA= 8 NOB= 8 NVA= 22 NVB= 22
|
||||||
Largest valence mixing into a core orbital is 3.64D-04
|
Singles contribution to E2= -0.2410320652D-16
|
||||||
Largest core mixing into a valence orbital is 3.50D-04
|
Leave Link 801 at Mon Apr 1 15:14:47 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
Largest valence mixing into a core orbital is 3.64D-04
|
|
||||||
Largest core mixing into a valence orbital is 3.50D-04
|
|
||||||
Range of M.O.s used for correlation: 11 36
|
|
||||||
NBasis= 36 NAE= 14 NBE= 14 NFC= 10 NFV= 0
|
|
||||||
NROrb= 26 NOA= 4 NOB= 4 NVA= 22 NVB= 22
|
|
||||||
Singles contribution to E2= -0.2383498795D-16
|
|
||||||
Leave Link 801 at Tue Mar 26 00:03:08 2019, MaxMem= 33554432 cpu: 0.3
|
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||||
Semi-Direct transformation.
|
Semi-Direct transformation.
|
||||||
ModeAB= 2 MOrb= 4 LenV= 33342433
|
ModeAB= 2 MOrb= 8 LenV= 33340233
|
||||||
LASXX= 7805 LTotXX= 7805 LenRXX= 7805
|
LASXX= 21838 LTotXX= 21838 LenRXX= 21838
|
||||||
LTotAB= 9237 MaxLAS= 77064 LenRXY= 77064
|
LTotAB= 26576 MaxLAS= 177840 LenRXY= 177840
|
||||||
NonZer= 82056 LenScr= 720896 LnRSAI= 0
|
NonZer= 189360 LenScr= 720896 LnRSAI= 0
|
||||||
LnScr1= 0 LExtra= 0 Total= 805765
|
LnScr1= 0 LExtra= 0 Total= 920574
|
||||||
MaxDsk= -1 SrtSym= F ITran= 4
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
DoSDTr: NPSUse= 1
|
DoSDTr: NPSUse= 1
|
||||||
JobTyp=1 Pass 1: I= 1 to 4.
|
JobTyp=1 Pass 1: I= 1 to 8.
|
||||||
(rs|ai) integrals will be sorted in core.
|
(rs|ai) integrals will be sorted in core.
|
||||||
Complete sort for first half transformation.
|
Complete sort for first half transformation.
|
||||||
First half transformation complete.
|
First half transformation complete.
|
||||||
Complete sort for second half transformation.
|
Complete sort for second half transformation.
|
||||||
Second half transformation complete.
|
Second half transformation complete.
|
||||||
ModeAB= 2 MOrb= 4 LenV= 33342433
|
ModeAB= 2 MOrb= 8 LenV= 33340233
|
||||||
LASXX= 7805 LTotXX= 7805 LenRXX= 77064
|
LASXX= 21838 LTotXX= 21838 LenRXX= 177840
|
||||||
LTotAB= 6635 MaxLAS= 77064 LenRXY= 6635
|
LTotAB= 14368 MaxLAS= 177840 LenRXY= 14368
|
||||||
NonZer= 82056 LenScr= 720896 LnRSAI= 0
|
NonZer= 189360 LenScr= 720896 LnRSAI= 0
|
||||||
LnScr1= 0 LExtra= 0 Total= 804595
|
LnScr1= 0 LExtra= 0 Total= 913104
|
||||||
MaxDsk= -1 SrtSym= F ITran= 4
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
DoSDTr: NPSUse= 1
|
DoSDTr: NPSUse= 1
|
||||||
JobTyp=2 Pass 1: I= 1 to 4.
|
JobTyp=2 Pass 1: I= 1 to 8.
|
||||||
(rs|ai) integrals will be sorted in core.
|
(rs|ai) integrals will be sorted in core.
|
||||||
Complete sort for first half transformation.
|
Complete sort for first half transformation.
|
||||||
First half transformation complete.
|
First half transformation complete.
|
||||||
Complete sort for second half transformation.
|
Complete sort for second half transformation.
|
||||||
Second half transformation complete.
|
Second half transformation complete.
|
||||||
Spin components of T(2) and E(2):
|
Spin components of T(2) and E(2):
|
||||||
alpha-alpha T2 = 0.7324189965D-02 E2= -0.1912580595D-01
|
alpha-alpha T2 = 0.7372364864D-02 E2= -0.1929533330D-01
|
||||||
alpha-beta T2 = 0.3882410243D-01 E2= -0.1027059822D+00
|
alpha-beta T2 = 0.3903031417D-01 E2= -0.1034598246D+00
|
||||||
beta-beta T2 = 0.7324189965D-02 E2= -0.1912580595D-01
|
beta-beta T2 = 0.7372364864D-02 E2= -0.1929533330D-01
|
||||||
ANorm= 0.1026388076D+01
|
ANorm= 0.1026535457D+01
|
||||||
E2 = -0.1409575941D+00 EUMP2 = -0.62157457514478D+03
|
E2 = -0.1420504912D+00 EUMP2 = -0.62157566804194D+03
|
||||||
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||||||
E(PUHF)= -0.62143361755D+03 E(PMP2)= -0.62157457514D+03
|
E(PUHF)= -0.62143361755D+03 E(PMP2)= -0.62157566804D+03
|
||||||
Leave Link 804 at Tue Mar 26 00:03:09 2019, MaxMem= 33554432 cpu: 0.6
|
Leave Link 804 at Mon Apr 1 15:14:48 2019, MaxMem= 33554432 cpu: 0.7
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
CIDS: MDV= 33554432.
|
CIDS: MDV= 33554432.
|
||||||
Frozen-core window: NFC= 10 NFV= 0.
|
Frozen-core window: NFC= 6 NFV= 0.
|
||||||
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||||||
Using original routines for 1st iteration, S=T.
|
Using original routines for 1st iteration, S=T.
|
||||||
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||||||
@ -519,115 +512,115 @@
|
|||||||
Iterations= 50 Convergence= 0.100D-06
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
Iteration Nr. 1
|
Iteration Nr. 1
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 64 NAA= 28 NBB= 28.
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 64 NAA= 28 NBB= 28.
|
||||||
MP4(R+Q)= 0.13992550D-01
|
MP4(R+Q)= 0.13932715D-01
|
||||||
Maximum subspace dimension= 5
|
Maximum subspace dimension= 5
|
||||||
Norm of the A-vectors is 2.1751047D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 2.2771188D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.1386965431
|
RLE energy= -0.1397810300
|
||||||
E3= -0.11694639D-01 EROMP3= -0.62158626978D+03
|
E3= -0.11626408D-01 EROMP3= -0.62158729445D+03
|
||||||
E4(SDQ)= -0.58975898D-04 ROMP4(SDQ)= -0.62158632876D+03
|
E4(SDQ)= -0.83029553D-04 ROMP4(SDQ)= -0.62158737748D+03
|
||||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
DE(Corr)= -0.13865968 E(Corr)= -621.57227723
|
DE(Corr)= -0.13974418 E(Corr)= -621.57336173
|
||||||
NORM(A)= 0.10254601D+01
|
NORM(A)= 0.10256040D+01
|
||||||
Iteration Nr. 2
|
Iteration Nr. 2
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 64 NAA= 28 NBB= 28.
|
||||||
Norm of the A-vectors is 1.2110791D-01 conv= 1.00D-05.
|
Norm of the A-vectors is 1.3659792D-01 conv= 1.00D-05.
|
||||||
RLE energy= -0.1434423958
|
RLE energy= -0.1441728728
|
||||||
DE(Corr)= -0.15023242 E(CORR)= -621.58384997 Delta=-1.16D-02
|
DE(Corr)= -0.15124860 E(CORR)= -621.58486615 Delta=-1.15D-02
|
||||||
NORM(A)= 0.10271845D+01
|
NORM(A)= 0.10271967D+01
|
||||||
Iteration Nr. 3
|
Iteration Nr. 3
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 64 NAA= 28 NBB= 28.
|
||||||
Norm of the A-vectors is 8.3039919D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 9.5317090D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.1435885481
|
RLE energy= -0.1448943598
|
||||||
DE(Corr)= -0.15099832 E(CORR)= -621.58461587 Delta=-7.66D-04
|
DE(Corr)= -0.15197371 E(CORR)= -621.58559126 Delta=-7.25D-04
|
||||||
NORM(A)= 0.10273652D+01
|
NORM(A)= 0.10276033D+01
|
||||||
Iteration Nr. 4
|
Iteration Nr. 4
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 64 NAA= 28 NBB= 28.
|
||||||
Norm of the A-vectors is 8.1146164D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 8.9407862D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.1520704870
|
RLE energy= -0.1534213904
|
||||||
DE(Corr)= -0.15108401 E(CORR)= -621.58470156 Delta=-8.57D-05
|
DE(Corr)= -0.15215090 E(CORR)= -621.58576845 Delta=-1.77D-04
|
||||||
NORM(A)= 0.10314842D+01
|
NORM(A)= 0.10318004D+01
|
||||||
Iteration Nr. 5
|
Iteration Nr. 5
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 64 NAA= 28 NBB= 28.
|
||||||
Norm of the A-vectors is 8.3638204D-03 conv= 1.00D-05.
|
Norm of the A-vectors is 7.8824935D-03 conv= 1.00D-05.
|
||||||
RLE energy= -0.1540729240
|
RLE energy= -0.1543979708
|
||||||
DE(Corr)= -0.15266025 E(CORR)= -621.58627780 Delta=-1.58D-03
|
DE(Corr)= -0.15376404 E(CORR)= -621.58738159 Delta=-1.61D-03
|
||||||
NORM(A)= 0.10327287D+01
|
NORM(A)= 0.10324674D+01
|
||||||
Iteration Nr. 6
|
Iteration Nr. 6
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 64 NAA= 28 NBB= 28.
|
||||||
Norm of the A-vectors is 1.1502496D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 6.2934942D-03 conv= 1.00D-05.
|
||||||
RLE energy= -0.1527989086
|
RLE energy= -0.1538509900
|
||||||
DE(Corr)= -0.15303002 E(CORR)= -621.58664757 Delta=-3.70D-04
|
DE(Corr)= -0.15395005 E(CORR)= -621.58756760 Delta=-1.86D-04
|
||||||
NORM(A)= 0.10320337D+01
|
NORM(A)= 0.10321953D+01
|
||||||
Iteration Nr. 7
|
Iteration Nr. 7
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 64 NAA= 28 NBB= 28.
|
||||||
Norm of the A-vectors is 8.5768619D-04 conv= 1.00D-05.
|
Norm of the A-vectors is 9.1649247D-04 conv= 1.00D-05.
|
||||||
RLE energy= -0.1528000471
|
RLE energy= -0.1538513905
|
||||||
DE(Corr)= -0.15279903 E(CORR)= -621.58641658 Delta= 2.31D-04
|
DE(Corr)= -0.15385048 E(CORR)= -621.58746803 Delta= 9.96D-05
|
||||||
NORM(A)= 0.10320485D+01
|
NORM(A)= 0.10322094D+01
|
||||||
Iteration Nr. 8
|
Iteration Nr. 8
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 64 NAA= 28 NBB= 28.
|
||||||
Norm of the A-vectors is 2.9339281D-04 conv= 1.00D-05.
|
Norm of the A-vectors is 3.4124798D-04 conv= 1.00D-05.
|
||||||
RLE energy= -0.1528013907
|
RLE energy= -0.1538522657
|
||||||
DE(Corr)= -0.15280101 E(CORR)= -621.58641856 Delta=-1.98D-06
|
DE(Corr)= -0.15385210 E(CORR)= -621.58746965 Delta=-1.62D-06
|
||||||
NORM(A)= 0.10320517D+01
|
NORM(A)= 0.10322122D+01
|
||||||
Iteration Nr. 9
|
Iteration Nr. 9
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 64 NAA= 28 NBB= 28.
|
||||||
Norm of the A-vectors is 1.4233085D-04 conv= 1.00D-05.
|
Norm of the A-vectors is 1.6123264D-04 conv= 1.00D-05.
|
||||||
RLE energy= -0.1528012446
|
RLE energy= -0.1538520934
|
||||||
DE(Corr)= -0.15280129 E(CORR)= -621.58641884 Delta=-2.81D-07
|
DE(Corr)= -0.15385222 E(CORR)= -621.58746977 Delta=-1.18D-07
|
||||||
NORM(A)= 0.10320515D+01
|
NORM(A)= 0.10322119D+01
|
||||||
Iteration Nr. 10
|
Iteration Nr. 10
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 64 NAA= 28 NBB= 28.
|
||||||
Norm of the A-vectors is 5.1879368D-05 conv= 1.00D-05.
|
Norm of the A-vectors is 5.7574907D-05 conv= 1.00D-05.
|
||||||
RLE energy= -0.1528013106
|
RLE energy= -0.1538523127
|
||||||
DE(Corr)= -0.15280118 E(CORR)= -621.58641873 Delta= 1.08D-07
|
DE(Corr)= -0.15385212 E(CORR)= -621.58746967 Delta= 1.02D-07
|
||||||
NORM(A)= 0.10320519D+01
|
NORM(A)= 0.10322124D+01
|
||||||
Iteration Nr. 11
|
Iteration Nr. 11
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 64 NAA= 28 NBB= 28.
|
||||||
Norm of the A-vectors is 1.6724986D-05 conv= 1.00D-05.
|
Norm of the A-vectors is 1.8427859D-05 conv= 1.00D-05.
|
||||||
RLE energy= -0.1528012682
|
RLE energy= -0.1538522323
|
||||||
DE(Corr)= -0.15280130 E(CORR)= -621.58641885 Delta=-1.20D-07
|
DE(Corr)= -0.15385226 E(CORR)= -621.58746981 Delta=-1.43D-07
|
||||||
NORM(A)= 0.10320516D+01
|
NORM(A)= 0.10322121D+01
|
||||||
Iteration Nr. 12
|
Iteration Nr. 12
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 64 NAA= 28 NBB= 28.
|
||||||
Norm of the A-vectors is 5.0974019D-06 conv= 1.00D-05.
|
Norm of the A-vectors is 5.6301936D-06 conv= 1.00D-05.
|
||||||
RLE energy= -0.1528012843
|
RLE energy= -0.1538522448
|
||||||
DE(Corr)= -0.15280128 E(CORR)= -621.58641883 Delta= 2.86D-08
|
DE(Corr)= -0.15385223 E(CORR)= -621.58746979 Delta= 2.50D-08
|
||||||
NORM(A)= 0.10320516D+01
|
NORM(A)= 0.10322121D+01
|
||||||
CI/CC converged in 12 iterations to DelEn= 2.86D-08 Conv= 1.00D-07 ErrA1= 5.10D-06 Conv= 1.00D-05
|
CI/CC converged in 12 iterations to DelEn= 2.50D-08 Conv= 1.00D-07 ErrA1= 5.63D-06 Conv= 1.00D-05
|
||||||
Largest amplitude= 3.94D-02
|
Largest amplitude= 3.93D-02
|
||||||
Time for triples= 2.92 seconds.
|
Time for triples= 9.89 seconds.
|
||||||
T4(CCSD)= -0.22162649D-02
|
T4(CCSD)= -0.22508671D-02
|
||||||
T5(CCSD)= 0.57575143D-04
|
T5(CCSD)= 0.58072649D-04
|
||||||
CCSD(T)= -0.62158857752D+03
|
CCSD(T)= -0.62158966258D+03
|
||||||
Discarding MO integrals.
|
Discarding MO integrals.
|
||||||
Leave Link 913 at Tue Mar 26 00:03:23 2019, MaxMem= 33554432 cpu: 6.0
|
Leave Link 913 at Mon Apr 1 15:15:48 2019, MaxMem= 33554432 cpu: 13.4
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||||
|
|
||||||
@ -1590,19 +1583,18 @@
|
|||||||
---------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
No NMR shielding tensors so no spin-rotation constants.
|
No NMR shielding tensors so no spin-rotation constants.
|
||||||
Leave Link 601 at Tue Mar 26 00:03:23 2019, MaxMem= 33554432 cpu: 0.2
|
Leave Link 601 at Mon Apr 1 15:15:48 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1Na1\LOOS\26-Mar-2019\
|
1\1\GINC-LCPQ-CURIE\SP\ROCCSD(T)-RW\CC-pVDZ\Cl1Na1\LOOS\01-Apr-2019\0\
|
||||||
0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Na\Cl,1,2.3607642\\V
|
\#p ROCCSD(T,Window=(7,0)) cc-pVDZ pop=full gfprint\\G2\\0,1\Na\Cl,1,2
|
||||||
ersion=ES64L-G09RevD.01\State=1-SG\HF=-621.4336176\MP2=-621.5745751\MP
|
.3607642\\Version=ES64L-G09RevD.01\State=1-SG\HF=-621.4336176\MP2=-621
|
||||||
3=-621.5862698\PUHF=-621.4336176\PMP2-0=-621.5745751\MP4SDQ=-621.58632
|
.575668\MP3=-621.5872944\PUHF=-621.4336176\PMP2-0=-621.575668\MP4SDQ=-
|
||||||
88\CCSD=-621.5864188\CCSD(T)=-621.5885775\RMSD=2.408e-09\PG=C*V [C*(Na
|
621.5873775\CCSD=-621.5874698\CCSD(T)=-621.5896626\RMSD=2.408e-09\PG=C
|
||||||
1Cl1)]\\@
|
*V [C*(Na1Cl1)]\\@
|
||||||
|
|
||||||
|
|
||||||
IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS,
|
UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED.
|
||||||
BUT TO BREAK UP BOTH, AND MAKE NEW ONES.
|
-- CONFUCIUS
|
||||||
-- A. LINCOLN (1848)
|
Job cpu time: 0 days 0 hours 0 minutes 15.6 seconds.
|
||||||
Job cpu time: 0 days 0 hours 0 minutes 8.1 seconds.
|
|
||||||
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||||
Normal termination of Gaussian 09 at Tue Mar 26 00:03:23 2019.
|
Normal termination of Gaussian 09 at Mon Apr 1 15:15:48 2019.
|
||||||
|
File diff suppressed because it is too large
Load Diff
BIN
G09/Mixed_core/Molecules/vqz/Mixed_core.tgz
Normal file
BIN
G09/Mixed_core/Molecules/vqz/Mixed_core.tgz
Normal file
Binary file not shown.
File diff suppressed because it is too large
Load Diff
8
G09/Mixed_core/Molecules/vqz/copy.sh
Executable file
8
G09/Mixed_core/Molecules/vqz/copy.sh
Executable file
@ -0,0 +1,8 @@
|
|||||||
|
|
||||||
|
for i in NaCl LiF
|
||||||
|
do
|
||||||
|
for j in vdz vtz vqz
|
||||||
|
do
|
||||||
|
cp Mixed_core/${j}/${i}.out ../${j}/
|
||||||
|
done
|
||||||
|
done
|
@ -2,8 +2,8 @@
|
|||||||
Input=BeH.inp
|
Input=BeH.inp
|
||||||
Output=BeH.out
|
Output=BeH.out
|
||||||
Initial command:
|
Initial command:
|
||||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-187770.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-47613.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
|
||||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 187771.
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 47614.
|
||||||
|
|
||||||
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||||||
Gaussian, Inc. All Rights Reserved.
|
Gaussian, Inc. All Rights Reserved.
|
||||||
@ -76,21 +76,21 @@
|
|||||||
|
|
||||||
******************************************
|
******************************************
|
||||||
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||||||
26-Mar-2019
|
27-Mar-2019
|
||||||
******************************************
|
******************************************
|
||||||
-------------------------------------
|
-------------------------------------------------------------
|
||||||
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
|
||||||
-------------------------------------
|
-------------------------------------------------------------
|
||||||
1/38=1/1;
|
1/38=1/1;
|
||||||
2/12=2,17=6,18=5,40=1/2;
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||||
4//1;
|
4//1;
|
||||||
5/5=2,38=5/2;
|
5/5=2,38=5/2;
|
||||||
8/5=-1,6=4,9=120000,10=1/1,4;
|
8/5=-1,6=4,9=120000,10=3/1,4;
|
||||||
9/5=7,14=2/13;
|
9/5=7,14=2/13;
|
||||||
6/7=3/1;
|
6/7=3/1;
|
||||||
99/5=1,9=1/99;
|
99/5=1,9=1/99;
|
||||||
Leave Link 1 at Tue Mar 26 10:58:33 2019, MaxMem= 0 cpu: 0.0
|
Leave Link 1 at Wed Mar 27 13:21:41 2019, MaxMem= 0 cpu: 0.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
--
|
--
|
||||||
G2
|
G2
|
||||||
@ -116,7 +116,7 @@
|
|||||||
NQMom= 5.2880000 0.0000000
|
NQMom= 5.2880000 0.0000000
|
||||||
NMagM= -1.1779000 2.7928460
|
NMagM= -1.1779000 2.7928460
|
||||||
AtZNuc= 4.0000000 1.0000000
|
AtZNuc= 4.0000000 1.0000000
|
||||||
Leave Link 101 at Tue Mar 26 10:58:33 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 101 at Wed Mar 27 13:21:42 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
Input orientation:
|
Input orientation:
|
||||||
---------------------------------------------------------------------
|
---------------------------------------------------------------------
|
||||||
@ -141,7 +141,7 @@
|
|||||||
2 1 0 0.000000 0.000000 -1.075046
|
2 1 0 0.000000 0.000000 -1.075046
|
||||||
---------------------------------------------------------------------
|
---------------------------------------------------------------------
|
||||||
Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835
|
Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835
|
||||||
Leave Link 202 at Tue Mar 26 10:58:33 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 202 at Wed Mar 27 13:21:42 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
Standard basis: CC-pVTZ (5D, 7F)
|
Standard basis: CC-pVTZ (5D, 7F)
|
||||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
@ -214,17 +214,17 @@
|
|||||||
Integral buffers will be 131072 words long.
|
Integral buffers will be 131072 words long.
|
||||||
Raffenetti 2 integral format.
|
Raffenetti 2 integral format.
|
||||||
Two-electron integral symmetry is turned on.
|
Two-electron integral symmetry is turned on.
|
||||||
Leave Link 301 at Tue Mar 26 10:58:34 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 301 at Wed Mar 27 13:21:42 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
One-electron integrals computed using PRISM.
|
One-electron integrals computed using PRISM.
|
||||||
NBasis= 44 RedAO= T EigKep= 1.21D-02 NBF= 20 4 10 10
|
NBasis= 44 RedAO= T EigKep= 1.21D-02 NBF= 20 4 10 10
|
||||||
NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10
|
NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10
|
||||||
Leave Link 302 at Tue Mar 26 10:58:34 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 302 at Wed Mar 27 13:21:43 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
DipDrv: MaxL=1.
|
DipDrv: MaxL=1.
|
||||||
Leave Link 303 at Tue Mar 26 10:58:35 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 303 at Wed Mar 27 13:21:43 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
ExpMin= 4.41D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
ExpMin= 4.41D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||||||
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||||||
@ -245,7 +245,7 @@
|
|||||||
(SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI)
|
(SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI)
|
||||||
(PI) (SG) (PI) (PI) (SG)
|
(PI) (SG) (PI) (PI) (SG)
|
||||||
The electronic state of the initial guess is 2-SG.
|
The electronic state of the initial guess is 2-SG.
|
||||||
Leave Link 401 at Tue Mar 26 10:58:35 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 401 at Wed Mar 27 13:21:43 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
Restricted open shell SCF:
|
Restricted open shell SCF:
|
||||||
Using DIIS extrapolation, IDIIS= 1040.
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
@ -422,7 +422,7 @@
|
|||||||
KE= 1.514907235852D+01 PE=-3.793262457815D+01 EE= 6.056330809826D+00
|
KE= 1.514907235852D+01 PE=-3.793262457815D+01 EE= 6.056330809826D+00
|
||||||
Annihilation of the first spin contaminant:
|
Annihilation of the first spin contaminant:
|
||||||
S**2 before annihilation 0.7500, after 0.7500
|
S**2 before annihilation 0.7500, after 0.7500
|
||||||
Leave Link 502 at Tue Mar 26 10:58:37 2019, MaxMem= 33554432 cpu: 0.3
|
Leave Link 502 at Wed Mar 27 13:21:46 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
Windowed orbitals will be sorted by symmetry type.
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||||||
@ -434,59 +434,51 @@
|
|||||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
Petite list used in FoFCou.
|
Petite list used in FoFCou.
|
||||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
ExpMin= 4.41D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
Range of M.O.s used for correlation: 1 44
|
||||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
NBasis= 44 NAE= 3 NBE= 2 NFC= 0 NFV= 0
|
||||||
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
NROrb= 44 NOA= 3 NOB= 2 NVA= 41 NVB= 42
|
||||||
Largest valence mixing into a core orbital is 4.74D-04
|
Singles contribution to E2= -0.1497116842D-03
|
||||||
Largest core mixing into a valence orbital is 7.25D-05
|
Leave Link 801 at Wed Mar 27 13:21:47 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
Largest valence mixing into a core orbital is 4.99D-04
|
|
||||||
Largest core mixing into a valence orbital is 6.28D-05
|
|
||||||
Range of M.O.s used for correlation: 2 44
|
|
||||||
NBasis= 44 NAE= 3 NBE= 2 NFC= 1 NFV= 0
|
|
||||||
NROrb= 43 NOA= 2 NOB= 1 NVA= 41 NVB= 42
|
|
||||||
Singles contribution to E2= -0.1435355602D-03
|
|
||||||
Leave Link 801 at Tue Mar 26 10:58:38 2019, MaxMem= 33554432 cpu: 0.3
|
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||||
Semi-Direct transformation.
|
Semi-Direct transformation.
|
||||||
ModeAB= 2 MOrb= 2 LenV= 33296402
|
ModeAB= 2 MOrb= 3 LenV= 33295682
|
||||||
LASXX= 19919 LTotXX= 19919 LenRXX= 19919
|
LASXX= 31848 LTotXX= 31848 LenRXX= 31848
|
||||||
LTotAB= 22078 MaxLAS= 109650 LenRXY= 109650
|
LTotAB= 35370 MaxLAS= 168300 LenRXY= 168300
|
||||||
NonZer= 118680 LenScr= 720896 LnRSAI= 0
|
NonZer= 182160 LenScr= 720896 LnRSAI= 0
|
||||||
LnScr1= 0 LExtra= 0 Total= 850465
|
LnScr1= 0 LExtra= 0 Total= 921044
|
||||||
MaxDsk= -1 SrtSym= F ITran= 4
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
DoSDTr: NPSUse= 1
|
DoSDTr: NPSUse= 1
|
||||||
JobTyp=1 Pass 1: I= 1 to 2.
|
JobTyp=1 Pass 1: I= 1 to 3.
|
||||||
(rs|ai) integrals will be sorted in core.
|
(rs|ai) integrals will be sorted in core.
|
||||||
Complete sort for first half transformation.
|
Complete sort for first half transformation.
|
||||||
First half transformation complete.
|
First half transformation complete.
|
||||||
Complete sort for second half transformation.
|
Complete sort for second half transformation.
|
||||||
Second half transformation complete.
|
Second half transformation complete.
|
||||||
ModeAB= 2 MOrb= 1 LenV= 33296402
|
ModeAB= 2 MOrb= 2 LenV= 33295682
|
||||||
LASXX= 10110 LTotXX= 10110 LenRXX= 54825
|
LASXX= 21586 LTotXX= 21586 LenRXX= 112200
|
||||||
LTotAB= 10059 MaxLAS= 54825 LenRXY= 10059
|
LTotAB= 20391 MaxLAS= 112200 LenRXY= 20391
|
||||||
NonZer= 59340 LenScr= 720896 LnRSAI= 0
|
NonZer= 121440 LenScr= 720896 LnRSAI= 0
|
||||||
LnScr1= 0 LExtra= 0 Total= 785780
|
LnScr1= 0 LExtra= 0 Total= 853487
|
||||||
MaxDsk= -1 SrtSym= F ITran= 4
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
DoSDTr: NPSUse= 1
|
DoSDTr: NPSUse= 1
|
||||||
JobTyp=2 Pass 1: I= 1 to 1.
|
JobTyp=2 Pass 1: I= 1 to 2.
|
||||||
(rs|ai) integrals will be sorted in core.
|
(rs|ai) integrals will be sorted in core.
|
||||||
Complete sort for first half transformation.
|
Complete sort for first half transformation.
|
||||||
First half transformation complete.
|
First half transformation complete.
|
||||||
Complete sort for second half transformation.
|
Complete sort for second half transformation.
|
||||||
Second half transformation complete.
|
Second half transformation complete.
|
||||||
Spin components of T(2) and E(2):
|
Spin components of T(2) and E(2):
|
||||||
alpha-alpha T2 = 0.8953146022D-03 E2= -0.1500133132D-02
|
alpha-alpha T2 = 0.9573670567D-03 E2= -0.1950193256D-02
|
||||||
alpha-beta T2 = 0.1404460372D-01 E2= -0.3143371557D-01
|
alpha-beta T2 = 0.1461053001D-01 E2= -0.3753703344D-01
|
||||||
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
beta-beta T2 = 0.2471634161D-04 E2= -0.1828693019D-03
|
||||||
ANorm= 0.1007525942D+01
|
ANorm= 0.1007850319D+01
|
||||||
E2 = -0.3307738426D-01 EUMP2 = -0.15185140817836D+02
|
E2 = -0.3981980768D-01 EUMP2 = -0.15191883241252D+02
|
||||||
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||||||
E(PUHF)= -0.15152063434D+02 E(PMP2)= -0.15185140818D+02
|
E(PUHF)= -0.15152063434D+02 E(PMP2)= -0.15191883241D+02
|
||||||
Leave Link 804 at Tue Mar 26 10:58:39 2019, MaxMem= 33554432 cpu: 0.5
|
Leave Link 804 at Wed Mar 27 13:21:47 2019, MaxMem= 33554432 cpu: 0.5
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
CIDS: MDV= 33554432.
|
CIDS: MDV= 33554432.
|
||||||
Frozen-core window: NFC= 1 NFV= 0.
|
|
||||||
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||||||
Using original routines for 1st iteration, S=T.
|
Using original routines for 1st iteration, S=T.
|
||||||
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||||||
@ -501,107 +493,107 @@
|
|||||||
Iterations= 50 Convergence= 0.100D-06
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
Iteration Nr. 1
|
Iteration Nr. 1
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||||
NAB= 2 NAA= 1 NBB= 0.
|
NAB= 6 NAA= 3 NBB= 1.
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||||
NAB= 2 NAA= 1 NBB= 0.
|
NAB= 6 NAA= 3 NBB= 1.
|
||||||
MP4(R+Q)= 0.74252182D-02
|
MP4(R+Q)= 0.78255973D-02
|
||||||
Maximum subspace dimension= 5
|
Maximum subspace dimension= 5
|
||||||
Norm of the A-vectors is 4.0431244D-03 conv= 1.00D-05.
|
Norm of the A-vectors is 4.3407546D-03 conv= 1.00D-05.
|
||||||
RLE energy= -0.0325919194
|
RLE energy= -0.0393044298
|
||||||
E3= -0.69297060D-02 EROMP3= -0.15192070524D+02
|
E3= -0.73007830D-02 EROMP3= -0.15199184024D+02
|
||||||
E4(SDQ)= -0.19134566D-02 ROMP4(SDQ)= -0.15193983980D+02
|
E4(SDQ)= -0.19278353D-02 ROMP4(SDQ)= -0.15201111859D+02
|
||||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
DE(Corr)= -0.32584518E-01 E(Corr)= -15.184647951
|
DE(Corr)= -0.39297522E-01 E(Corr)= -15.191360955
|
||||||
NORM(A)= 0.10072494D+01
|
NORM(A)= 0.10075613D+01
|
||||||
Iteration Nr. 2
|
Iteration Nr. 2
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||||
NAB= 2 NAA= 1 NBB= 0.
|
NAB= 6 NAA= 3 NBB= 1.
|
||||||
Norm of the A-vectors is 5.9073212D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 6.4010359D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0330347838
|
RLE energy= -0.0398411997
|
||||||
DE(Corr)= -0.39404523E-01 E(CORR)= -15.191467956 Delta=-6.82D-03
|
DE(Corr)= -0.46483962E-01 E(CORR)= -15.198547396 Delta=-7.19D-03
|
||||||
NORM(A)= 0.10075005D+01
|
NORM(A)= 0.10078507D+01
|
||||||
Iteration Nr. 3
|
Iteration Nr. 3
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||||
NAB= 2 NAA= 1 NBB= 0.
|
NAB= 6 NAA= 3 NBB= 1.
|
||||||
Norm of the A-vectors is 5.6792407D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 6.1032090D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0354350221
|
RLE energy= -0.0433473630
|
||||||
DE(Corr)= -0.39543870E-01 E(CORR)= -15.191607304 Delta=-1.39D-04
|
DE(Corr)= -0.46646676E-01 E(CORR)= -15.198710110 Delta=-1.63D-04
|
||||||
NORM(A)= 0.10090769D+01
|
NORM(A)= 0.10101230D+01
|
||||||
Iteration Nr. 4
|
Iteration Nr. 4
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||||
NAB= 2 NAA= 1 NBB= 0.
|
NAB= 6 NAA= 3 NBB= 1.
|
||||||
Norm of the A-vectors is 4.3783833D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 4.1000433D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0452285263
|
RLE energy= -0.0546172201
|
||||||
DE(Corr)= -0.40356754E-01 E(CORR)= -15.192420188 Delta=-8.13D-04
|
DE(Corr)= -0.47790726E-01 E(CORR)= -15.199854160 Delta=-1.14D-03
|
||||||
NORM(A)= 0.10192494D+01
|
NORM(A)= 0.10221934D+01
|
||||||
Iteration Nr. 5
|
Iteration Nr. 5
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||||
NAB= 2 NAA= 1 NBB= 0.
|
NAB= 6 NAA= 3 NBB= 1.
|
||||||
Norm of the A-vectors is 1.2491750D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 2.6682578D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0455820605
|
RLE energy= -0.0518056092
|
||||||
DE(Corr)= -0.43794502E-01 E(CORR)= -15.195857935 Delta=-3.44D-03
|
DE(Corr)= -0.51607171E-01 E(CORR)= -15.203670604 Delta=-3.82D-03
|
||||||
NORM(A)= 0.10200313D+01
|
NORM(A)= 0.10189426D+01
|
||||||
Iteration Nr. 6
|
Iteration Nr. 6
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||||
NAB= 2 NAA= 1 NBB= 0.
|
NAB= 6 NAA= 3 NBB= 1.
|
||||||
Norm of the A-vectors is 1.4285132D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 9.7489613D-03 conv= 1.00D-05.
|
||||||
RLE energy= -0.0430608059
|
RLE energy= -0.0501681274
|
||||||
DE(Corr)= -0.43936621E-01 E(CORR)= -15.196000054 Delta=-1.42D-04
|
DE(Corr)= -0.50705138E-01 E(CORR)= -15.202768571 Delta= 9.02D-04
|
||||||
NORM(A)= 0.10168467D+01
|
NORM(A)= 0.10170862D+01
|
||||||
Iteration Nr. 7
|
Iteration Nr. 7
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||||
NAB= 2 NAA= 1 NBB= 0.
|
NAB= 6 NAA= 3 NBB= 1.
|
||||||
Norm of the A-vectors is 3.1904070D-04 conv= 1.00D-05.
|
Norm of the A-vectors is 2.6652820D-04 conv= 1.00D-05.
|
||||||
RLE energy= -0.0431027573
|
RLE energy= -0.0501847045
|
||||||
DE(Corr)= -0.43077357E-01 E(CORR)= -15.195140791 Delta= 8.59D-04
|
DE(Corr)= -0.50172003E-01 E(CORR)= -15.202235437 Delta= 5.33D-04
|
||||||
NORM(A)= 0.10169328D+01
|
NORM(A)= 0.10171228D+01
|
||||||
Iteration Nr. 8
|
Iteration Nr. 8
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||||
NAB= 2 NAA= 1 NBB= 0.
|
NAB= 6 NAA= 3 NBB= 1.
|
||||||
Norm of the A-vectors is 1.2850041D-04 conv= 1.00D-05.
|
Norm of the A-vectors is 1.1816517D-04 conv= 1.00D-05.
|
||||||
RLE energy= -0.0430906479
|
RLE energy= -0.0501746689
|
||||||
DE(Corr)= -0.43095480E-01 E(CORR)= -15.195158914 Delta=-1.81D-05
|
DE(Corr)= -0.50179125E-01 E(CORR)= -15.202242559 Delta=-7.12D-06
|
||||||
NORM(A)= 0.10169115D+01
|
NORM(A)= 0.10171045D+01
|
||||||
Iteration Nr. 9
|
Iteration Nr. 9
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||||
NAB= 2 NAA= 1 NBB= 0.
|
NAB= 6 NAA= 3 NBB= 1.
|
||||||
Norm of the A-vectors is 2.9950324D-05 conv= 1.00D-05.
|
Norm of the A-vectors is 3.2436547D-05 conv= 1.00D-05.
|
||||||
RLE energy= -0.0430905129
|
RLE energy= -0.0501755935
|
||||||
DE(Corr)= -0.43090811E-01 E(CORR)= -15.195154244 Delta= 4.67D-06
|
DE(Corr)= -0.50175169E-01 E(CORR)= -15.202238602 Delta= 3.96D-06
|
||||||
NORM(A)= 0.10169099D+01
|
NORM(A)= 0.10171057D+01
|
||||||
Iteration Nr. 10
|
Iteration Nr. 10
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||||
NAB= 2 NAA= 1 NBB= 0.
|
NAB= 6 NAA= 3 NBB= 1.
|
||||||
Norm of the A-vectors is 7.0750738D-06 conv= 1.00D-05.
|
Norm of the A-vectors is 8.3143096D-06 conv= 1.00D-05.
|
||||||
RLE energy= -0.0430904523
|
RLE energy= -0.0501754377
|
||||||
DE(Corr)= -0.43090482E-01 E(CORR)= -15.195153916 Delta= 3.29D-07
|
DE(Corr)= -0.50175435E-01 E(CORR)= -15.202238869 Delta=-2.66D-07
|
||||||
NORM(A)= 0.10169097D+01
|
NORM(A)= 0.10171059D+01
|
||||||
Iteration Nr. 11
|
Iteration Nr. 11
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 6
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||||||
NAB= 2 NAA= 1 NBB= 0.
|
NAB= 6 NAA= 3 NBB= 1.
|
||||||
Norm of the A-vectors is 2.0425964D-06 conv= 1.00D-05.
|
Norm of the A-vectors is 1.9672827D-06 conv= 1.00D-05.
|
||||||
RLE energy= -0.0430904881
|
RLE energy= -0.0501754657
|
||||||
DE(Corr)= -0.43090459E-01 E(CORR)= -15.195153893 Delta= 2.30D-08
|
DE(Corr)= -0.50175443E-01 E(CORR)= -15.202238876 Delta=-7.67D-09
|
||||||
NORM(A)= 0.10169098D+01
|
NORM(A)= 0.10171060D+01
|
||||||
CI/CC converged in 11 iterations to DelEn= 2.30D-08 Conv= 1.00D-07 ErrA1= 2.04D-06 Conv= 1.00D-05
|
CI/CC converged in 11 iterations to DelEn=-7.67D-09 Conv= 1.00D-07 ErrA1= 1.97D-06 Conv= 1.00D-05
|
||||||
Largest amplitude= 3.46D-02
|
Largest amplitude= 3.43D-02
|
||||||
Time for triples= 1.14 seconds.
|
Time for triples= 6.27 seconds.
|
||||||
T4(CCSD)= -0.52966827D-03
|
T4(CCSD)= -0.60478478D-03
|
||||||
T5(CCSD)= -0.26208482D-05
|
T5(CCSD)= 0.53767174D-07
|
||||||
CCSD(T)= -0.15195686182D+02
|
CCSD(T)= -0.15202843607D+02
|
||||||
Discarding MO integrals.
|
Discarding MO integrals.
|
||||||
Leave Link 913 at Tue Mar 26 10:59:05 2019, MaxMem= 33554432 cpu: 2.6
|
Leave Link 913 at Wed Mar 27 13:24:19 2019, MaxMem= 33554432 cpu: 8.7
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||||
|
|
||||||
@ -1900,18 +1892,18 @@
|
|||||||
---------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
No NMR shielding tensors so no spin-rotation constants.
|
No NMR shielding tensors so no spin-rotation constants.
|
||||||
Leave Link 601 at Tue Mar 26 10:59:06 2019, MaxMem= 33554432 cpu: 0.2
|
Leave Link 601 at Wed Mar 27 13:24:20 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Be1H1(2)\LOOS\26-Mar-2019
|
1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\Be1H1(2)\LOOS\27-Mar-201
|
||||||
\0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34380733\\
|
9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2
|
||||||
Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1520634\MP2=-15.1851408\MP3
|
\\0,2\Be\H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.15
|
||||||
=-15.1920705\PUHF=-15.1520634\PMP2-0=-15.1851408\MP4SDQ=-15.193984\CCS
|
20634\MP2=-15.1918832\MP3=-15.199184\PUHF=-15.1520634\PMP2-0=-15.19188
|
||||||
D=-15.1951539\CCSD(T)=-15.1956862\RMSD=2.406e-09\PG=C*V [C*(H1Be1)]\\@
|
32\MP4SDQ=-15.2011119\CCSD=-15.2022389\CCSD(T)=-15.2028436\RMSD=2.406e
|
||||||
|
-09\PG=C*V [C*(H1Be1)]\\@
|
||||||
|
|
||||||
|
|
||||||
THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS.
|
Everywhere is walking distance if you have the time.
|
||||||
|
-- Steven Wright
|
||||||
-- ZIGGY
|
Job cpu time: 0 days 0 hours 0 minutes 10.9 seconds.
|
||||||
Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds.
|
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||||
File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
Normal termination of Gaussian 09 at Wed Mar 27 13:24:20 2019.
|
||||||
Normal termination of Gaussian 09 at Tue Mar 26 10:59:06 2019.
|
|
||||||
|
@ -2,8 +2,8 @@
|
|||||||
Input=Li2.inp
|
Input=Li2.inp
|
||||||
Output=Li2.out
|
Output=Li2.out
|
||||||
Initial command:
|
Initial command:
|
||||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192878.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-639.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
|
||||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192879.
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 640.
|
||||||
|
|
||||||
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||||||
Gaussian, Inc. All Rights Reserved.
|
Gaussian, Inc. All Rights Reserved.
|
||||||
@ -78,19 +78,19 @@
|
|||||||
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||||||
27-Mar-2019
|
27-Mar-2019
|
||||||
******************************************
|
******************************************
|
||||||
-------------------------------------
|
-------------------------------------------------------------
|
||||||
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
|
||||||
-------------------------------------
|
-------------------------------------------------------------
|
||||||
1/38=1/1;
|
1/38=1/1;
|
||||||
2/12=2,17=6,18=5,40=1/2;
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||||
4//1;
|
4//1;
|
||||||
5/5=2,38=5/2;
|
5/5=2,38=5/2;
|
||||||
8/5=-1,6=4,9=120000,10=1/1,4;
|
8/5=-1,6=4,9=120000,10=3/1,4;
|
||||||
9/5=7,14=2/13;
|
9/5=7,14=2/13;
|
||||||
6/7=3/1;
|
6/7=3/1;
|
||||||
99/5=1,9=1/99;
|
99/5=1,9=1/99;
|
||||||
Leave Link 1 at Wed Mar 27 03:51:37 2019, MaxMem= 0 cpu: 0.0
|
Leave Link 1 at Wed Mar 27 19:34:53 2019, MaxMem= 0 cpu: 0.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
--
|
--
|
||||||
G2
|
G2
|
||||||
@ -116,7 +116,7 @@
|
|||||||
NQMom= -4.0100000 -4.0100000
|
NQMom= -4.0100000 -4.0100000
|
||||||
NMagM= 3.2564240 3.2564240
|
NMagM= 3.2564240 3.2564240
|
||||||
AtZNuc= 3.0000000 3.0000000
|
AtZNuc= 3.0000000 3.0000000
|
||||||
Leave Link 101 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 101 at Wed Mar 27 19:34:54 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
Input orientation:
|
Input orientation:
|
||||||
---------------------------------------------------------------------
|
---------------------------------------------------------------------
|
||||||
@ -141,7 +141,7 @@
|
|||||||
2 3 0 0.000000 0.000000 -1.360640
|
2 3 0 0.000000 0.000000 -1.360640
|
||||||
---------------------------------------------------------------------
|
---------------------------------------------------------------------
|
||||||
Rotational constants (GHZ): 0.0000000 19.4540897 19.4540897
|
Rotational constants (GHZ): 0.0000000 19.4540897 19.4540897
|
||||||
Leave Link 202 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 202 at Wed Mar 27 19:34:54 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
Standard basis: CC-pVTZ (5D, 7F)
|
Standard basis: CC-pVTZ (5D, 7F)
|
||||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
@ -243,7 +243,7 @@
|
|||||||
Integral buffers will be 131072 words long.
|
Integral buffers will be 131072 words long.
|
||||||
Raffenetti 2 integral format.
|
Raffenetti 2 integral format.
|
||||||
Two-electron integral symmetry is turned on.
|
Two-electron integral symmetry is turned on.
|
||||||
Leave Link 301 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 301 at Wed Mar 27 19:34:54 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
@ -251,10 +251,10 @@
|
|||||||
One-electron integral symmetry used in STVInt
|
One-electron integral symmetry used in STVInt
|
||||||
NBasis= 60 RedAO= T EigKep= 1.89D-03 NBF= 13 3 7 7 3 13 7 7
|
NBasis= 60 RedAO= T EigKep= 1.89D-03 NBF= 13 3 7 7 3 13 7 7
|
||||||
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7
|
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7
|
||||||
Leave Link 302 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 302 at Wed Mar 27 19:34:54 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
DipDrv: MaxL=1.
|
DipDrv: MaxL=1.
|
||||||
Leave Link 303 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 303 at Wed Mar 27 19:34:54 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||||||
@ -278,7 +278,7 @@
|
|||||||
(PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (SGU) (PIG)
|
(PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (SGU) (PIG)
|
||||||
(PIG) (SGG) (SGU)
|
(PIG) (SGG) (SGU)
|
||||||
The electronic state of the initial guess is 1-SGG.
|
The electronic state of the initial guess is 1-SGG.
|
||||||
Leave Link 401 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 401 at Wed Mar 27 19:34:54 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
Restricted open shell SCF:
|
Restricted open shell SCF:
|
||||||
Using DIIS extrapolation, IDIIS= 1040.
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
@ -414,7 +414,7 @@
|
|||||||
KE= 1.488009548978D+01 PE=-3.794614973037D+01 EE= 6.444339571555D+00
|
KE= 1.488009548978D+01 PE=-3.794614973037D+01 EE= 6.444339571555D+00
|
||||||
Annihilation of the first spin contaminant:
|
Annihilation of the first spin contaminant:
|
||||||
S**2 before annihilation 0.0000, after 0.0000
|
S**2 before annihilation 0.0000, after 0.0000
|
||||||
Leave Link 502 at Wed Mar 27 03:51:38 2019, MaxMem= 33554432 cpu: 0.3
|
Leave Link 502 at Wed Mar 27 19:34:55 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
Windowed orbitals will be sorted by symmetry type.
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
||||||
@ -426,59 +426,51 @@
|
|||||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
Petite list used in FoFCou.
|
Petite list used in FoFCou.
|
||||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||||||
ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
Range of M.O.s used for correlation: 1 60
|
||||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
NBasis= 60 NAE= 3 NBE= 3 NFC= 0 NFV= 0
|
||||||
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
NROrb= 60 NOA= 3 NOB= 3 NVA= 57 NVB= 57
|
||||||
Largest valence mixing into a core orbital is 6.20D-04
|
Singles contribution to E2= -0.3020438345D-16
|
||||||
Largest core mixing into a valence orbital is 2.59D-04
|
Leave Link 801 at Wed Mar 27 19:34:55 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
Largest valence mixing into a core orbital is 6.20D-04
|
|
||||||
Largest core mixing into a valence orbital is 2.59D-04
|
|
||||||
Range of M.O.s used for correlation: 3 60
|
|
||||||
NBasis= 60 NAE= 3 NBE= 3 NFC= 2 NFV= 0
|
|
||||||
NROrb= 58 NOA= 1 NOB= 1 NVA= 57 NVB= 57
|
|
||||||
Singles contribution to E2= -0.2968453360D-16
|
|
||||||
Leave Link 801 at Wed Mar 27 03:51:38 2019, MaxMem= 33554432 cpu: 0.3
|
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||||
Semi-Direct transformation.
|
Semi-Direct transformation.
|
||||||
ModeAB= 4 MOrb= 1 LenV= 33258778
|
ModeAB= 4 MOrb= 3 LenV= 33256828
|
||||||
LASXX= 12354 LTotXX= 12354 LenRXX= 25626
|
LASXX= 40701 LTotXX= 40701 LenRXX= 84525
|
||||||
LTotAB= 13272 MaxLAS= 82824 LenRXY= 0
|
LTotAB= 43824 MaxLAS= 257040 LenRXY= 0
|
||||||
NonZer= 37980 LenScr= 720896 LnRSAI= 82824
|
NonZer= 125226 LenScr= 720896 LnRSAI= 257040
|
||||||
LnScr1= 720896 LExtra= 0 Total= 1550242
|
LnScr1= 720896 LExtra= 0 Total= 1783357
|
||||||
MaxDsk= -1 SrtSym= T ITran= 4
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||||||
DoSDTr: NPSUse= 1
|
DoSDTr: NPSUse= 1
|
||||||
JobTyp=1 Pass 1: I= 1 to 1.
|
JobTyp=1 Pass 1: I= 1 to 3.
|
||||||
(rs|ai) integrals will be sorted in core.
|
(rs|ai) integrals will be sorted in core.
|
||||||
Complete sort for first half transformation.
|
Complete sort for first half transformation.
|
||||||
First half transformation complete.
|
First half transformation complete.
|
||||||
Complete sort for second half transformation.
|
Complete sort for second half transformation.
|
||||||
Second half transformation complete.
|
Second half transformation complete.
|
||||||
ModeAB= 4 MOrb= 1 LenV= 33258778
|
ModeAB= 4 MOrb= 3 LenV= 33256828
|
||||||
LASXX= 12354 LTotXX= 12354 LenRXX= 25124
|
LASXX= 40701 LTotXX= 40701 LenRXX= 79786
|
||||||
LTotAB= 12770 MaxLAS= 82824 LenRXY= 0
|
LTotAB= 39085 MaxLAS= 257040 LenRXY= 0
|
||||||
NonZer= 37478 LenScr= 720896 LnRSAI= 82824
|
NonZer= 120487 LenScr= 720896 LnRSAI= 257040
|
||||||
LnScr1= 720896 LExtra= 0 Total= 1549740
|
LnScr1= 720896 LExtra= 0 Total= 1778618
|
||||||
MaxDsk= -1 SrtSym= T ITran= 4
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||||||
DoSDTr: NPSUse= 1
|
DoSDTr: NPSUse= 1
|
||||||
JobTyp=2 Pass 1: I= 1 to 1.
|
JobTyp=2 Pass 1: I= 1 to 3.
|
||||||
(rs|ai) integrals will be sorted in core.
|
(rs|ai) integrals will be sorted in core.
|
||||||
Complete sort for first half transformation.
|
Complete sort for first half transformation.
|
||||||
First half transformation complete.
|
First half transformation complete.
|
||||||
Complete sort for second half transformation.
|
Complete sort for second half transformation.
|
||||||
Second half transformation complete.
|
Second half transformation complete.
|
||||||
Spin components of T(2) and E(2):
|
Spin components of T(2) and E(2):
|
||||||
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
alpha-alpha T2 = 0.5255948368D-04 E2= -0.1850568031D-03
|
||||||
alpha-beta T2 = 0.3357676797D-01 E2= -0.2099073350D-01
|
alpha-beta T2 = 0.3618685446D-01 E2= -0.4418934937D-01
|
||||||
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
beta-beta T2 = 0.5255948368D-04 E2= -0.1850568031D-03
|
||||||
ANorm= 0.1016649776D+01
|
ANorm= 0.1017984270D+01
|
||||||
E2 = -0.2099073350D-01 EUMP2 = -0.14892574910690D+02
|
E2 = -0.4455946297D-01 EUMP2 = -0.14916143640164D+02
|
||||||
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||||||
E(PUHF)= -0.14871584177D+02 E(PMP2)= -0.14892574911D+02
|
E(PUHF)= -0.14871584177D+02 E(PMP2)= -0.14916143640D+02
|
||||||
Leave Link 804 at Wed Mar 27 03:51:39 2019, MaxMem= 33554432 cpu: 0.5
|
Leave Link 804 at Wed Mar 27 19:34:56 2019, MaxMem= 33554432 cpu: 0.5
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
CIDS: MDV= 33554432.
|
CIDS: MDV= 33554432.
|
||||||
Frozen-core window: NFC= 2 NFV= 0.
|
|
||||||
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||||||
Using original routines for 1st iteration, S=T.
|
Using original routines for 1st iteration, S=T.
|
||||||
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||||||
@ -493,123 +485,155 @@
|
|||||||
Iterations= 50 Convergence= 0.100D-06
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
Iteration Nr. 1
|
Iteration Nr. 1
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
MP4(R+Q)= 0.62619947D-02
|
MP4(R+Q)= 0.98542269D-02
|
||||||
Maximum subspace dimension= 5
|
Maximum subspace dimension= 5
|
||||||
Norm of the A-vectors is 7.3084034D-03 conv= 1.00D-05.
|
Norm of the A-vectors is 8.7818583D-03 conv= 1.00D-05.
|
||||||
RLE energy= -0.0203088287
|
RLE energy= -0.0437535863
|
||||||
E3= -0.55571937D-02 EROMP3= -0.14898132104D+02
|
E3= -0.90335072D-02 EROMP3= -0.14925177147D+02
|
||||||
E4(SDQ)= -0.26155913D-02 ROMP4(SDQ)= -0.14900747696D+02
|
E4(SDQ)= -0.31101068D-02 ROMP4(SDQ)= -0.14928287254D+02
|
||||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
DE(Corr)= -0.20285933E-01 E(Corr)= -14.891870110
|
DE(Corr)= -0.43738743E-01 E(Corr)= -14.915322920
|
||||||
NORM(A)= 0.10154497D+01
|
NORM(A)= 0.10166337D+01
|
||||||
Iteration Nr. 2
|
Iteration Nr. 2
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
Norm of the A-vectors is 7.4000135D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 9.6010320D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0206644413
|
RLE energy= -0.0452530028
|
||||||
DE(Corr)= -0.25661377E-01 E(CORR)= -14.897245554 Delta=-5.38D-03
|
DE(Corr)= -0.52567727E-01 E(CORR)= -14.924151904 Delta=-8.83D-03
|
||||||
NORM(A)= 0.10161338D+01
|
NORM(A)= 0.10184381D+01
|
||||||
Iteration Nr. 3
|
Iteration Nr. 3
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
Norm of the A-vectors is 7.1765922D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 8.7114136D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0231878434
|
RLE energy= -0.0473288485
|
||||||
DE(Corr)= -0.25850233E-01 E(CORR)= -14.897434410 Delta=-1.89D-04
|
DE(Corr)= -0.53140967E-01 E(CORR)= -14.924725144 Delta=-5.73D-04
|
||||||
NORM(A)= 0.10217223D+01
|
NORM(A)= 0.10219609D+01
|
||||||
Iteration Nr. 4
|
Iteration Nr. 4
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
Norm of the A-vectors is 5.6038271D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 7.4512243D-02 conv= 1.00D-05.
|
||||||
RLE energy= 0.0111493729
|
RLE energy= -1.1279667221
|
||||||
DE(Corr)= -0.27154883E-01 E(CORR)= -14.898739060 Delta=-1.30D-03
|
DE(Corr)= -0.54026071E-01 E(CORR)= -14.925610249 Delta=-8.85D-04
|
||||||
NORM(A)= 0.10584579D+01
|
NORM(A)= 0.13448906D+02
|
||||||
Iteration Nr. 5
|
Iteration Nr. 5
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
Norm of the A-vectors is 2.4224470D-01 conv= 1.00D-05.
|
Norm of the A-vectors is 3.0053860D+01 conv= 1.00D-05.
|
||||||
RLE energy= -0.0244204868
|
RLE energy= -0.0337672041
|
||||||
DE(Corr)= -0.65273820E-02 E(CORR)= -14.878111559 Delta= 2.06D-02
|
DE(Corr)= 1.7417219 E(CORR)= -13.129862270 Delta= 1.80D+00
|
||||||
NORM(A)= 0.10253130D+01
|
NORM(A)= 0.10086535D+01
|
||||||
Iteration Nr. 6
|
Iteration Nr. 6
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
Norm of the A-vectors is 4.7750403D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 1.5446217D-01 conv= 1.00D-05.
|
||||||
RLE energy= -0.0326320391
|
RLE energy= -0.0549846976
|
||||||
DE(Corr)= -0.27863860E-01 E(CORR)= -14.899448037 Delta=-2.13D-02
|
DE(Corr)= -0.48412787E-01 E(CORR)= -14.919996964 Delta=-1.79D+00
|
||||||
NORM(A)= 0.10555031D+01
|
NORM(A)= 0.10352605D+01
|
||||||
Iteration Nr. 7
|
Iteration Nr. 7
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
Norm of the A-vectors is 7.9380416D-03 conv= 1.00D-05.
|
Norm of the A-vectors is 2.9799526D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0315441708
|
RLE energy= -0.0552389587
|
||||||
DE(Corr)= -0.32103358E-01 E(CORR)= -14.903687535 Delta=-4.24D-03
|
DE(Corr)= -0.57082374E-01 E(CORR)= -14.928666551 Delta=-8.67D-03
|
||||||
NORM(A)= 0.10504141D+01
|
NORM(A)= 0.10361667D+01
|
||||||
Iteration Nr. 8
|
Iteration Nr. 8
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
Norm of the A-vectors is 4.8894627D-04 conv= 1.00D-05.
|
Norm of the A-vectors is 2.7923228D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0316037335
|
RLE energy= -0.0558263479
|
||||||
DE(Corr)= -0.31561198E-01 E(CORR)= -14.903145376 Delta= 5.42D-04
|
DE(Corr)= -0.57210912E-01 E(CORR)= -14.928795090 Delta=-1.29D-04
|
||||||
NORM(A)= 0.10506980D+01
|
NORM(A)= 0.10382370D+01
|
||||||
Iteration Nr. 9
|
Iteration Nr. 9
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
Norm of the A-vectors is 2.2323330D-04 conv= 1.00D-05.
|
Norm of the A-vectors is 2.3741075D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0316087203
|
RLE energy= -0.0580542052
|
||||||
DE(Corr)= -0.31595469E-01 E(CORR)= -14.903179646 Delta=-3.43D-05
|
DE(Corr)= -0.57497786E-01 E(CORR)= -14.929081964 Delta=-2.87D-04
|
||||||
NORM(A)= 0.10507140D+01
|
NORM(A)= 0.10468432D+01
|
||||||
Iteration Nr. 10
|
Iteration Nr. 10
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
Norm of the A-vectors is 1.7943010D-04 conv= 1.00D-05.
|
Norm of the A-vectors is 7.5474443D-03 conv= 1.00D-05.
|
||||||
RLE energy= -0.0315873296
|
RLE energy= -0.0590530810
|
||||||
DE(Corr)= -0.31598432E-01 E(CORR)= -14.903182609 Delta=-2.96D-06
|
DE(Corr)= -0.58576515E-01 E(CORR)= -14.930160692 Delta=-1.08D-03
|
||||||
NORM(A)= 0.10506113D+01
|
NORM(A)= 0.10510643D+01
|
||||||
Iteration Nr. 11
|
Iteration Nr. 11
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
Norm of the A-vectors is 1.7986293D-05 conv= 1.00D-05.
|
Norm of the A-vectors is 3.0841011D-04 conv= 1.00D-05.
|
||||||
RLE energy= -0.0315875663
|
RLE energy= -0.0590482692
|
||||||
DE(Corr)= -0.31587483E-01 E(CORR)= -14.903171661 Delta= 1.09D-05
|
DE(Corr)= -0.59051598E-01 E(CORR)= -14.930635775 Delta=-4.75D-04
|
||||||
NORM(A)= 0.10506127D+01
|
NORM(A)= 0.10510564D+01
|
||||||
Iteration Nr. 12
|
Iteration Nr. 12
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
Norm of the A-vectors is 5.7691179D-06 conv= 1.00D-05.
|
Norm of the A-vectors is 1.2850810D-04 conv= 1.00D-05.
|
||||||
RLE energy= -0.0315877467
|
RLE energy= -0.0590530792
|
||||||
DE(Corr)= -0.31587704E-01 E(CORR)= -14.903171881 Delta=-2.21D-07
|
DE(Corr)= -0.59050831E-01 E(CORR)= -14.930635008 Delta= 7.67D-07
|
||||||
NORM(A)= 0.10506132D+01
|
NORM(A)= 0.10510797D+01
|
||||||
Iteration Nr. 13
|
Iteration Nr. 13
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
Norm of the A-vectors is 1.7847284D-06 conv= 1.00D-05.
|
Norm of the A-vectors is 5.0567182D-05 conv= 1.00D-05.
|
||||||
RLE energy= -0.0315876962
|
RLE energy= -0.0590536464
|
||||||
DE(Corr)= -0.31587731E-01 E(CORR)= -14.903171909 Delta=-2.72D-08
|
DE(Corr)= -0.59053224E-01 E(CORR)= -14.930637402 Delta=-2.39D-06
|
||||||
NORM(A)= 0.10506130D+01
|
NORM(A)= 0.10510827D+01
|
||||||
CI/CC converged in 13 iterations to DelEn=-2.72D-08 Conv= 1.00D-07 ErrA1= 1.78D-06 Conv= 1.00D-05
|
Iteration Nr. 14
|
||||||
Largest amplitude= 9.58D-02
|
**********************
|
||||||
Time for triples= 0.00 seconds.
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
T4(CCSD)= 0.00000000D+00
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
T5(CCSD)= 0.00000000D+00
|
Norm of the A-vectors is 2.2621598D-05 conv= 1.00D-05.
|
||||||
CCSD(T)= -0.14903171909D+02
|
RLE energy= -0.0590533335
|
||||||
|
DE(Corr)= -0.59053547E-01 E(CORR)= -14.930637724 Delta=-3.23D-07
|
||||||
|
NORM(A)= 0.10510807D+01
|
||||||
|
Iteration Nr. 15
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
|
Norm of the A-vectors is 1.0721284D-05 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0590531667
|
||||||
|
DE(Corr)= -0.59053352E-01 E(CORR)= -14.930637529 Delta= 1.96D-07
|
||||||
|
NORM(A)= 0.10510790D+01
|
||||||
|
Iteration Nr. 16
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
|
Norm of the A-vectors is 4.9603754D-06 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0590531815
|
||||||
|
DE(Corr)= -0.59053193E-01 E(CORR)= -14.930637370 Delta= 1.59D-07
|
||||||
|
NORM(A)= 0.10510790D+01
|
||||||
|
Iteration Nr. 17
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 9 NAA= 3 NBB= 3.
|
||||||
|
Norm of the A-vectors is 1.4676977D-06 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0590532276
|
||||||
|
DE(Corr)= -0.59053205E-01 E(CORR)= -14.930637383 Delta=-1.29D-08
|
||||||
|
NORM(A)= 0.10510792D+01
|
||||||
|
CI/CC converged in 17 iterations to DelEn=-1.29D-08 Conv= 1.00D-07 ErrA1= 1.47D-06 Conv= 1.00D-05
|
||||||
|
Largest amplitude= 9.42D-02
|
||||||
|
Time for triples= 19.80 seconds.
|
||||||
|
T4(CCSD)= -0.31166592D-03
|
||||||
|
T5(CCSD)= 0.31697619D-06
|
||||||
|
CCSD(T)= -0.14930948732D+02
|
||||||
Discarding MO integrals.
|
Discarding MO integrals.
|
||||||
Leave Link 913 at Wed Mar 27 03:51:47 2019, MaxMem= 33554432 cpu: 2.0
|
Leave Link 913 at Wed Mar 27 19:37:53 2019, MaxMem= 33554432 cpu: 22.7
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||||
|
|
||||||
@ -2815,19 +2839,25 @@
|
|||||||
---------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
No NMR shielding tensors so no spin-rotation constants.
|
No NMR shielding tensors so no spin-rotation constants.
|
||||||
Leave Link 601 at Wed Mar 27 03:51:47 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 601 at Wed Mar 27 19:37:53 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Li2\LOOS\27-Mar-2019\0\\#
|
1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\Li2\LOOS\27-Mar-2019\0\\
|
||||||
p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Li\Li,1,2.72127987\\Vers
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0,1
|
||||||
ion=ES64L-G09RevD.01\State=1-SGG\HF=-14.8715842\MP2=-14.8925749\MP3=-1
|
\Li\Li,1,2.72127987\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-14.87158
|
||||||
4.8981321\PUHF=-14.8715842\PMP2-0=-14.8925749\MP4SDQ=-14.9007477\CCSD=
|
42\MP2=-14.9161436\MP3=-14.9251771\PUHF=-14.8715842\PMP2-0=-14.9161436
|
||||||
-14.9031719\CCSD(T)=-14.9031719\RMSD=6.812e-09\PG=D*H [C*(Li1.Li1)]\\@
|
\MP4SDQ=-14.9282873\CCSD=-14.9306374\CCSD(T)=-14.9309487\RMSD=6.812e-0
|
||||||
|
9\PG=D*H [C*(Li1.Li1)]\\@
|
||||||
|
|
||||||
|
|
||||||
FOR THE NATURE OF THE CHEMICAL BOND
|
ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER
|
||||||
IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY.
|
THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY,
|
||||||
|
WHETHER THEY WILL SUFFER OF MAKE MERRY,
|
||||||
|
LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT.
|
||||||
|
MOST MEN AND WOMEN ARE FORCED TO PERFORM
|
||||||
|
PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS.
|
||||||
|
THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST.
|
||||||
|
|
||||||
-- BRYCE CRAWFORD, JR., 1953
|
-- OSCAR WILDE
|
||||||
Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds.
|
Job cpu time: 0 days 0 hours 0 minutes 24.8 seconds.
|
||||||
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||||||
Normal termination of Gaussian 09 at Wed Mar 27 03:51:47 2019.
|
Normal termination of Gaussian 09 at Wed Mar 27 19:37:53 2019.
|
||||||
|
@ -2,8 +2,8 @@
|
|||||||
Input=LiF.inp
|
Input=LiF.inp
|
||||||
Output=LiF.out
|
Output=LiF.out
|
||||||
Initial command:
|
Initial command:
|
||||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192880.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42498/Gau-70734.inp" -scrdir="/mnt/beegfs/tmpdir/42498/"
|
||||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192881.
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 70735.
|
||||||
|
|
||||||
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||||||
Gaussian, Inc. All Rights Reserved.
|
Gaussian, Inc. All Rights Reserved.
|
||||||
@ -76,21 +76,24 @@
|
|||||||
|
|
||||||
******************************************
|
******************************************
|
||||||
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||||||
27-Mar-2019
|
1-Apr-2019
|
||||||
******************************************
|
******************************************
|
||||||
-------------------------------------
|
%mem=100GB
|
||||||
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
%nproc=24
|
||||||
-------------------------------------
|
Will use up to 24 processors via shared memory.
|
||||||
|
--------------------------------------------------
|
||||||
|
#p ROCCSD(T,Window=(2,0)) cc-pVTZ pop=full gfprint
|
||||||
|
--------------------------------------------------
|
||||||
1/38=1/1;
|
1/38=1/1;
|
||||||
2/12=2,17=6,18=5,40=1/2;
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||||
4//1;
|
4//1;
|
||||||
5/5=2,38=5/2;
|
5/5=2,38=5/2;
|
||||||
8/5=-1,6=4,9=120000,10=1/1,4;
|
8/5=-1,6=4,9=120000,10=91,37=2/1,4;
|
||||||
9/5=7,14=2/13;
|
9/5=7,14=2/13;
|
||||||
6/7=3/1;
|
6/7=3/1;
|
||||||
99/5=1,9=1/99;
|
99/5=1,9=1/99;
|
||||||
Leave Link 1 at Wed Mar 27 03:51:47 2019, MaxMem= 0 cpu: 0.0
|
Leave Link 1 at Mon Apr 1 16:56:00 2019, MaxMem= 13421772800 cpu: 2.8
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
--
|
--
|
||||||
G2
|
G2
|
||||||
@ -116,7 +119,7 @@
|
|||||||
NQMom= -4.0100000 0.0000000
|
NQMom= -4.0100000 0.0000000
|
||||||
NMagM= 3.2564240 2.6288670
|
NMagM= 3.2564240 2.6288670
|
||||||
AtZNuc= 3.0000000 9.0000000
|
AtZNuc= 3.0000000 9.0000000
|
||||||
Leave Link 101 at Wed Mar 27 03:51:47 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 101 at Mon Apr 1 16:56:00 2019, MaxMem= 13421772800 cpu: 1.2
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
Input orientation:
|
Input orientation:
|
||||||
---------------------------------------------------------------------
|
---------------------------------------------------------------------
|
||||||
@ -141,7 +144,7 @@
|
|||||||
2 9 0 0.000000 0.000000 0.390899
|
2 9 0 0.000000 0.000000 0.390899
|
||||||
---------------------------------------------------------------------
|
---------------------------------------------------------------------
|
||||||
Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578
|
Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578
|
||||||
Leave Link 202 at Wed Mar 27 03:51:47 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 202 at Mon Apr 1 16:56:00 2019, MaxMem= 13421772800 cpu: 0.3
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
Standard basis: CC-pVTZ (5D, 7F)
|
Standard basis: CC-pVTZ (5D, 7F)
|
||||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
@ -233,17 +236,17 @@
|
|||||||
Integral buffers will be 131072 words long.
|
Integral buffers will be 131072 words long.
|
||||||
Raffenetti 2 integral format.
|
Raffenetti 2 integral format.
|
||||||
Two-electron integral symmetry is turned on.
|
Two-electron integral symmetry is turned on.
|
||||||
Leave Link 301 at Wed Mar 27 03:51:48 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 301 at Mon Apr 1 16:56:00 2019, MaxMem= 13421772800 cpu: 1.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
One-electron integrals computed using PRISM.
|
One-electron integrals computed using PRISM.
|
||||||
NBasis= 60 RedAO= T EigKep= 2.25D-02 NBF= 26 6 14 14
|
NBasis= 60 RedAO= T EigKep= 2.25D-02 NBF= 26 6 14 14
|
||||||
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 14 14
|
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 14 14
|
||||||
Leave Link 302 at Wed Mar 27 03:51:48 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 302 at Mon Apr 1 16:56:00 2019, MaxMem= 13421772800 cpu: 4.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
DipDrv: MaxL=1.
|
DipDrv: MaxL=1.
|
||||||
Leave Link 303 at Wed Mar 27 03:51:48 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 303 at Mon Apr 1 16:56:00 2019, MaxMem= 13421772800 cpu: 0.6
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
ExpMin= 2.05D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
ExpMin= 2.05D-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.
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||||||
@ -266,14 +269,14 @@
|
|||||||
(DLTA) (PHI) (PHI) (SG) (DLTA) (DLTA) (SG) (PI)
|
(DLTA) (PHI) (PHI) (SG) (DLTA) (DLTA) (SG) (PI)
|
||||||
(PI) (SG)
|
(PI) (SG)
|
||||||
The electronic state of the initial guess is 1-SG.
|
The electronic state of the initial guess is 1-SG.
|
||||||
Leave Link 401 at Wed Mar 27 03:51:48 2019, MaxMem= 33554432 cpu: 0.2
|
Leave Link 401 at Mon Apr 1 16:56:01 2019, MaxMem= 13421772800 cpu: 4.8
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
Restricted open shell SCF:
|
Restricted open shell SCF:
|
||||||
Using DIIS extrapolation, IDIIS= 1040.
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
Integral symmetry usage will be decided dynamically.
|
Integral symmetry usage will be decided dynamically.
|
||||||
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3681531.
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3682791.
|
||||||
IVT= 34246 IEndB= 34246 NGot= 33554432 MDV= 32648561
|
IVT= 35506 IEndB= 35506 NGot= 13421772800 MDV= 13420865669
|
||||||
LenX= 32648561 LenY= 32643220
|
LenX= 13420865669 LenY= 13420860328
|
||||||
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||||||
Requested convergence on MAX density matrix=1.00D-06.
|
Requested convergence on MAX density matrix=1.00D-06.
|
||||||
Requested convergence on energy=1.00D-06.
|
Requested convergence on energy=1.00D-06.
|
||||||
@ -323,9 +326,9 @@
|
|||||||
RMSDP=1.32D-04 MaxDP=1.69D-03 DE=-4.03D-02 OVMax= 4.48D-03
|
RMSDP=1.32D-04 MaxDP=1.69D-03 DE=-4.03D-02 OVMax= 4.48D-03
|
||||||
|
|
||||||
Cycle 4 Pass 1 IDiag 1:
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
E= -106.980117304269 Delta-E= -0.000245077942 Rises=F Damp=F
|
E= -106.980117304268 Delta-E= -0.000245077942 Rises=F Damp=F
|
||||||
DIIS: error= 2.72D-04 at cycle 4 NSaved= 4.
|
DIIS: error= 2.72D-04 at cycle 4 NSaved= 4.
|
||||||
NSaved= 4 IEnMin= 4 EnMin= -106.980117304269 IErMin= 4 ErrMin= 2.72D-04
|
NSaved= 4 IEnMin= 4 EnMin= -106.980117304268 IErMin= 4 ErrMin= 2.72D-04
|
||||||
ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 4.39D-04
|
ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 4.39D-04
|
||||||
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03
|
||||||
Coeff-Com: 0.147D-01-0.217D-01-0.190D+00 0.120D+01
|
Coeff-Com: 0.147D-01-0.217D-01-0.190D+00 0.120D+01
|
||||||
@ -357,7 +360,7 @@
|
|||||||
RMSDP=2.35D-06 MaxDP=3.13D-05 DE=-1.65D-07 OVMax= 1.10D-04
|
RMSDP=2.35D-06 MaxDP=3.13D-05 DE=-1.65D-07 OVMax= 1.10D-04
|
||||||
|
|
||||||
Cycle 7 Pass 1 IDiag 1:
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
E= -106.980120380310 Delta-E= -0.000000014609 Rises=F Damp=F
|
E= -106.980120380310 Delta-E= -0.000000014610 Rises=F Damp=F
|
||||||
DIIS: error= 1.35D-06 at cycle 7 NSaved= 7.
|
DIIS: error= 1.35D-06 at cycle 7 NSaved= 7.
|
||||||
NSaved= 7 IEnMin= 7 EnMin= -106.980120380310 IErMin= 7 ErrMin= 1.35D-06
|
NSaved= 7 IEnMin= 7 EnMin= -106.980120380310 IErMin= 7 ErrMin= 1.35D-06
|
||||||
ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-11 BMatP= 4.80D-09
|
ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-11 BMatP= 4.80D-09
|
||||||
@ -393,7 +396,7 @@
|
|||||||
Coeff: 0.393D-06-0.453D-06-0.145D-04 0.818D-04 0.109D-04-0.150D-02
|
Coeff: 0.393D-06-0.453D-06-0.145D-04 0.818D-04 0.109D-04-0.150D-02
|
||||||
Coeff: 0.206D-01-0.207D+00 0.119D+01
|
Coeff: 0.206D-01-0.207D+00 0.119D+01
|
||||||
Gap= 0.470 Goal= None Shift= 0.000
|
Gap= 0.470 Goal= None Shift= 0.000
|
||||||
RMSDP=2.00D-09 MaxDP=3.44D-08 DE=-5.97D-13 OVMax= 4.32D-08
|
RMSDP=2.00D-09 MaxDP=3.44D-08 DE=-6.25D-13 OVMax= 4.32D-08
|
||||||
|
|
||||||
SCF Done: E(ROHF) = -106.980120380 A.U. after 9 cycles
|
SCF Done: E(ROHF) = -106.980120380 A.U. after 9 cycles
|
||||||
NFock= 9 Conv=0.20D-08 -V/T= 2.0003
|
NFock= 9 Conv=0.20D-08 -V/T= 2.0003
|
||||||
@ -402,7 +405,7 @@
|
|||||||
KE= 1.069452044646D+02 PE=-2.764387120704D+02 EE= 5.337561261471D+01
|
KE= 1.069452044646D+02 PE=-2.764387120704D+02 EE= 5.337561261471D+01
|
||||||
Annihilation of the first spin contaminant:
|
Annihilation of the first spin contaminant:
|
||||||
S**2 before annihilation 0.0000, after 0.0000
|
S**2 before annihilation 0.0000, after 0.0000
|
||||||
Leave Link 502 at Wed Mar 27 03:51:49 2019, MaxMem= 33554432 cpu: 0.4
|
Leave Link 502 at Mon Apr 1 16:56:01 2019, MaxMem= 13421772800 cpu: 12.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
Windowed orbitals will be sorted by symmetry type.
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||||||
@ -414,59 +417,52 @@
|
|||||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
Petite list used in FoFCou.
|
Petite list used in FoFCou.
|
||||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||||||
ExpMin= 2.05D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
Range of M.O.s used for correlation: 2 60
|
||||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
NBasis= 60 NAE= 6 NBE= 6 NFC= 1 NFV= 0
|
||||||
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
NROrb= 59 NOA= 5 NOB= 5 NVA= 54 NVB= 54
|
||||||
Largest valence mixing into a core orbital is 8.21D-04
|
Singles contribution to E2= -0.1580040271D-15
|
||||||
Largest core mixing into a valence orbital is 2.47D-04
|
Leave Link 801 at Mon Apr 1 16:56:02 2019, MaxMem= 13421772800 cpu: 7.3
|
||||||
Largest valence mixing into a core orbital is 8.21D-04
|
|
||||||
Largest core mixing into a valence orbital is 2.47D-04
|
|
||||||
Range of M.O.s used for correlation: 3 60
|
|
||||||
NBasis= 60 NAE= 6 NBE= 6 NFC= 2 NFV= 0
|
|
||||||
NROrb= 58 NOA= 4 NOB= 4 NVA= 54 NVB= 54
|
|
||||||
Singles contribution to E2= -0.1572752794D-15
|
|
||||||
Leave Link 801 at Wed Mar 27 03:51:49 2019, MaxMem= 33554432 cpu: 0.4
|
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||||||
Semi-Direct transformation.
|
Semi-Direct transformation.
|
||||||
ModeAB= 2 MOrb= 4 LenV= 33261317
|
ModeAB= 2 MOrb= 5 LenV= 13421478691
|
||||||
LASXX= 93557 LTotXX= 93557 LenRXX= 93557
|
LASXX= 122814 LTotXX= 122814 LenRXX= 122814
|
||||||
LTotAB= 100125 MaxLAS= 576520 LenRXY= 576520
|
LTotAB= 131930 MaxLAS= 733075 LenRXY= 733075
|
||||||
NonZer= 615496 LenScr= 1441792 LnRSAI= 0
|
NonZer= 782635 LenScr= 1572864 LnRSAI= 0
|
||||||
LnScr1= 0 LExtra= 0 Total= 2111869
|
LnScr1= 0 LExtra= 0 Total= 2428753
|
||||||
MaxDsk= -1 SrtSym= F ITran= 4
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
DoSDTr: NPSUse= 1
|
DoSDTr: NPSUse= 24
|
||||||
JobTyp=1 Pass 1: I= 1 to 4.
|
JobTyp=1 Pass 1: I= 1 to 5.
|
||||||
(rs|ai) integrals will be sorted in core.
|
(rs|ai) integrals will be sorted in core.
|
||||||
Complete sort for first half transformation.
|
Complete sort for first half transformation.
|
||||||
First half transformation complete.
|
First half transformation complete.
|
||||||
Complete sort for second half transformation.
|
Complete sort for second half transformation.
|
||||||
Second half transformation complete.
|
Second half transformation complete.
|
||||||
ModeAB= 2 MOrb= 4 LenV= 33261317
|
ModeAB= 2 MOrb= 5 LenV= 13421478691
|
||||||
LASXX= 93557 LTotXX= 93557 LenRXX= 576520
|
LASXX= 122814 LTotXX= 122814 LenRXX= 733075
|
||||||
LTotAB= 86707 MaxLAS= 576520 LenRXY= 86707
|
LTotAB= 110105 MaxLAS= 733075 LenRXY= 110105
|
||||||
NonZer= 615496 LenScr= 1441792 LnRSAI= 0
|
NonZer= 782635 LenScr= 1572864 LnRSAI= 0
|
||||||
LnScr1= 0 LExtra= 0 Total= 2105019
|
LnScr1= 0 LExtra= 0 Total= 2416044
|
||||||
MaxDsk= -1 SrtSym= F ITran= 4
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
DoSDTr: NPSUse= 1
|
DoSDTr: NPSUse= 24
|
||||||
JobTyp=2 Pass 1: I= 1 to 4.
|
JobTyp=2 Pass 1: I= 1 to 5.
|
||||||
(rs|ai) integrals will be sorted in core.
|
(rs|ai) integrals will be sorted in core.
|
||||||
Complete sort for first half transformation.
|
Complete sort for first half transformation.
|
||||||
First half transformation complete.
|
First half transformation complete.
|
||||||
Complete sort for second half transformation.
|
Complete sort for second half transformation.
|
||||||
Second half transformation complete.
|
Second half transformation complete.
|
||||||
Spin components of T(2) and E(2):
|
Spin components of T(2) and E(2):
|
||||||
alpha-alpha T2 = 0.7800621784D-02 E2= -0.3692082973D-01
|
alpha-alpha T2 = 0.7842494732D-02 E2= -0.3715377240D-01
|
||||||
alpha-beta T2 = 0.4026569363D-01 E2= -0.2049122814D+00
|
alpha-beta T2 = 0.4159138887D-01 E2= -0.2170787287D+00
|
||||||
beta-beta T2 = 0.7800621784D-02 E2= -0.3692082973D-01
|
beta-beta T2 = 0.7842494732D-02 E2= -0.3715377240D-01
|
||||||
ANorm= 0.1027553861D+01
|
ANorm= 0.1028239456D+01
|
||||||
E2 = -0.2787539409D+00 EUMP2 = -0.10725887432132D+03
|
E2 = -0.2913862735D+00 EUMP2 = -0.10727150665394D+03
|
||||||
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||||||
E(PUHF)= -0.10698012038D+03 E(PMP2)= -0.10725887432D+03
|
E(PUHF)= -0.10698012038D+03 E(PMP2)= -0.10727150665D+03
|
||||||
Leave Link 804 at Wed Mar 27 03:51:51 2019, MaxMem= 33554432 cpu: 1.3
|
Leave Link 804 at Mon Apr 1 16:56:03 2019, MaxMem= 13421772800 cpu: 19.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
CIDS: MDV= 33554432.
|
CIDS: MDV= 13421772800.
|
||||||
Frozen-core window: NFC= 2 NFV= 0.
|
Frozen-core window: NFC= 1 NFV= 0.
|
||||||
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||||||
Using original routines for 1st iteration, S=T.
|
Using original routines for 1st iteration, S=T.
|
||||||
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||||||
@ -481,131 +477,131 @@
|
|||||||
Iterations= 50 Convergence= 0.100D-06
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
Iteration Nr. 1
|
Iteration Nr. 1
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
MP4(R+Q)= -0.44042051D-02
|
MP4(R+Q)= -0.25118611D-02
|
||||||
Maximum subspace dimension= 5
|
Maximum subspace dimension= 5
|
||||||
Norm of the A-vectors is 2.2939001D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 2.4112446D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.2763253238
|
RLE energy= -0.2888948063
|
||||||
E3= 0.68541672D-02 EROMP3= -0.10725202015D+03
|
E3= 0.50248151D-02 EROMP3= -0.10726648184D+03
|
||||||
E4(SDQ)= -0.54269262D-02 ROMP4(SDQ)= -0.10725744708D+03
|
E4(SDQ)= -0.57463795D-02 ROMP4(SDQ)= -0.10727222822D+03
|
||||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
DE(Corr)= -0.27630398 E(Corr)= -107.25642436
|
DE(Corr)= -0.28887332 E(Corr)= -107.26899370
|
||||||
NORM(A)= 0.10269288D+01
|
NORM(A)= 0.10276013D+01
|
||||||
Iteration Nr. 2
|
Iteration Nr. 2
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 1.8375755D-01 conv= 1.00D-05.
|
Norm of the A-vectors is 1.9823973D-01 conv= 1.00D-05.
|
||||||
RLE energy= -0.2750023950
|
RLE energy= -0.2878463827
|
||||||
DE(Corr)= -0.26926148 E(CORR)= -107.24938186 Delta= 7.04D-03
|
DE(Corr)= -0.28365632 E(CORR)= -107.26377670 Delta= 5.22D-03
|
||||||
NORM(A)= 0.10263704D+01
|
NORM(A)= 0.10270461D+01
|
||||||
Iteration Nr. 3
|
Iteration Nr. 3
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 1.4197066D-01 conv= 1.00D-05.
|
Norm of the A-vectors is 1.5120468D-01 conv= 1.00D-05.
|
||||||
RLE energy= -0.2757870813
|
RLE energy= -0.2893068582
|
||||||
DE(Corr)= -0.27049342 E(CORR)= -107.25061380 Delta=-1.23D-03
|
DE(Corr)= -0.28505880 E(CORR)= -107.26517918 Delta=-1.40D-03
|
||||||
NORM(A)= 0.10267193D+01
|
NORM(A)= 0.10275137D+01
|
||||||
Iteration Nr. 4
|
Iteration Nr. 4
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 1.1318484D-01 conv= 1.00D-05.
|
Norm of the A-vectors is 1.2034260D-01 conv= 1.00D-05.
|
||||||
RLE energy= -0.2750422323
|
RLE energy= -0.2911737637
|
||||||
DE(Corr)= -0.27168178 E(CORR)= -107.25180216 Delta=-1.19D-03
|
DE(Corr)= -0.28631673 E(CORR)= -107.26643711 Delta=-1.26D-03
|
||||||
NORM(A)= 0.10317072D+01
|
NORM(A)= 0.10316731D+01
|
||||||
Iteration Nr. 5
|
Iteration Nr. 5
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 1.3923972D-01 conv= 1.00D-05.
|
Norm of the A-vectors is 1.0976628D-01 conv= 1.00D-05.
|
||||||
RLE energy= -0.2759067160
|
RLE energy= -0.2906003406
|
||||||
DE(Corr)= -0.28038438 E(CORR)= -107.26050476 Delta=-8.70D-03
|
DE(Corr)= -0.29414441 E(CORR)= -107.27426479 Delta=-7.83D-03
|
||||||
NORM(A)= 0.10283311D+01
|
NORM(A)= 0.10292300D+01
|
||||||
Iteration Nr. 6
|
Iteration Nr. 6
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 1.1186993D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 1.4052264D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.2757709636
|
RLE energy= -0.2906081813
|
||||||
DE(Corr)= -0.27541920 E(CORR)= -107.25553958 Delta= 4.97D-03
|
DE(Corr)= -0.29014394 E(CORR)= -107.27026432 Delta= 4.00D-03
|
||||||
NORM(A)= 0.10285490D+01
|
NORM(A)= 0.10295383D+01
|
||||||
Iteration Nr. 7
|
Iteration Nr. 7
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 1.5073867D-03 conv= 1.00D-05.
|
Norm of the A-vectors is 1.6704947D-03 conv= 1.00D-05.
|
||||||
RLE energy= -0.2757510579
|
RLE energy= -0.2905953520
|
||||||
DE(Corr)= -0.27575064 E(CORR)= -107.25587102 Delta=-3.31D-04
|
DE(Corr)= -0.29059682 E(CORR)= -107.27071720 Delta=-4.53D-04
|
||||||
NORM(A)= 0.10285709D+01
|
NORM(A)= 0.10295614D+01
|
||||||
Iteration Nr. 8
|
Iteration Nr. 8
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 6.6453712D-04 conv= 1.00D-05.
|
Norm of the A-vectors is 6.6787329D-04 conv= 1.00D-05.
|
||||||
RLE energy= -0.2757546213
|
RLE energy= -0.2905990332
|
||||||
DE(Corr)= -0.27575824 E(CORR)= -107.25587862 Delta=-7.60D-06
|
DE(Corr)= -0.29060206 E(CORR)= -107.27072245 Delta=-5.25D-06
|
||||||
NORM(A)= 0.10285768D+01
|
NORM(A)= 0.10295673D+01
|
||||||
Iteration Nr. 9
|
Iteration Nr. 9
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 2.7266959D-04 conv= 1.00D-05.
|
Norm of the A-vectors is 2.8693837D-04 conv= 1.00D-05.
|
||||||
RLE energy= -0.2757545398
|
RLE energy= -0.2905986192
|
||||||
DE(Corr)= -0.27575402 E(CORR)= -107.25587440 Delta= 4.22D-06
|
DE(Corr)= -0.29059766 E(CORR)= -107.27071805 Delta= 4.40D-06
|
||||||
NORM(A)= 0.10285804D+01
|
NORM(A)= 0.10295705D+01
|
||||||
Iteration Nr. 10
|
Iteration Nr. 10
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 1.3764984D-04 conv= 1.00D-05.
|
Norm of the A-vectors is 1.6361119D-04 conv= 1.00D-05.
|
||||||
RLE energy= -0.2757540610
|
RLE energy= -0.2905980530
|
||||||
DE(Corr)= -0.27575503 E(CORR)= -107.25587541 Delta=-1.01D-06
|
DE(Corr)= -0.29059921 E(CORR)= -107.27071959 Delta=-1.54D-06
|
||||||
NORM(A)= 0.10285796D+01
|
NORM(A)= 0.10295697D+01
|
||||||
Iteration Nr. 11
|
Iteration Nr. 11
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 4.2217237D-05 conv= 1.00D-05.
|
Norm of the A-vectors is 4.1320046D-05 conv= 1.00D-05.
|
||||||
RLE energy= -0.2757545392
|
RLE energy= -0.2905986131
|
||||||
DE(Corr)= -0.27575462 E(CORR)= -107.25587500 Delta= 4.17D-07
|
DE(Corr)= -0.29059858 E(CORR)= -107.27071896 Delta= 6.30D-07
|
||||||
NORM(A)= 0.10285790D+01
|
NORM(A)= 0.10295691D+01
|
||||||
Iteration Nr. 12
|
Iteration Nr. 12
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 2.2007396D-05 conv= 1.00D-05.
|
Norm of the A-vectors is 2.4128895D-05 conv= 1.00D-05.
|
||||||
RLE energy= -0.2757543422
|
RLE energy= -0.2905983166
|
||||||
DE(Corr)= -0.27575436 E(CORR)= -107.25587474 Delta= 2.56D-07
|
DE(Corr)= -0.29059834 E(CORR)= -107.27071872 Delta= 2.41D-07
|
||||||
NORM(A)= 0.10285789D+01
|
NORM(A)= 0.10295691D+01
|
||||||
Iteration Nr. 13
|
Iteration Nr. 13
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 1.1792824D-05 conv= 1.00D-05.
|
Norm of the A-vectors is 1.3253235D-05 conv= 1.00D-05.
|
||||||
RLE energy= -0.2757544011
|
RLE energy= -0.2905983838
|
||||||
DE(Corr)= -0.27575446 E(CORR)= -107.25587484 Delta=-9.76D-08
|
DE(Corr)= -0.29059845 E(CORR)= -107.27071883 Delta=-1.17D-07
|
||||||
NORM(A)= 0.10285789D+01
|
NORM(A)= 0.10295690D+01
|
||||||
Iteration Nr. 14
|
Iteration Nr. 14
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 44
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||||||
NAB= 16 NAA= 6 NBB= 6.
|
NAB= 25 NAA= 10 NBB= 10.
|
||||||
Norm of the A-vectors is 4.8319637D-06 conv= 1.00D-05.
|
Norm of the A-vectors is 5.3759421D-06 conv= 1.00D-05.
|
||||||
RLE energy= -0.2757544311
|
RLE energy= -0.2905984105
|
||||||
DE(Corr)= -0.27575442 E(CORR)= -107.25587480 Delta= 3.98D-08
|
DE(Corr)= -0.29059840 E(CORR)= -107.27071878 Delta= 5.40D-08
|
||||||
NORM(A)= 0.10285789D+01
|
NORM(A)= 0.10295690D+01
|
||||||
CI/CC converged in 14 iterations to DelEn= 3.98D-08 Conv= 1.00D-07 ErrA1= 4.83D-06 Conv= 1.00D-05
|
CI/CC converged in 14 iterations to DelEn= 5.40D-08 Conv= 1.00D-07 ErrA1= 5.38D-06 Conv= 1.00D-05
|
||||||
Largest amplitude= 2.95D-02
|
Largest amplitude= 2.95D-02
|
||||||
Time for triples= 58.16 seconds.
|
Time for triples= 2968.80 seconds.
|
||||||
T4(CCSD)= -0.84213139D-02
|
T4(CCSD)= -0.85208802D-02
|
||||||
T5(CCSD)= 0.76114912D-03
|
T5(CCSD)= 0.77243933D-03
|
||||||
CCSD(T)= -0.10726353496D+03
|
CCSD(T)= -0.10727846722D+03
|
||||||
Discarding MO integrals.
|
Discarding MO integrals.
|
||||||
Leave Link 913 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 63.3
|
Leave Link 913 at Mon Apr 1 16:58:27 2019, MaxMem= 13421772800 cpu: 3339.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||||
|
|
||||||
@ -709,28 +705,28 @@
|
|||||||
2 2S 0.00000 0.06351 0.00000 0.00000 0.04516
|
2 2S 0.00000 0.06351 0.00000 0.00000 0.04516
|
||||||
3 3S 0.00000 -0.16110 0.00000 0.00000 0.01069
|
3 3S 0.00000 -0.16110 0.00000 0.00000 0.01069
|
||||||
4 4S 0.00000 0.95755 0.00000 0.00000 0.42035
|
4 4S 0.00000 0.95755 0.00000 0.00000 0.42035
|
||||||
5 5PX 0.00000 0.00000 0.07382 0.00000 0.00000
|
5 5PX 0.00000 0.00000 0.00000 0.07382 0.00000
|
||||||
6 5PY 0.06291 0.00000 0.00000 0.07382 0.00000
|
6 5PY 0.06291 0.00000 0.07382 0.00000 0.00000
|
||||||
7 5PZ 0.00000 -0.10481 0.00000 0.00000 0.00707
|
7 5PZ 0.00000 -0.10481 0.00000 0.00000 0.00707
|
||||||
8 6PX 0.00000 0.00000 -0.21379 0.00000 0.00000
|
8 6PX 0.00000 0.00000 0.00000 -0.21379 0.00000
|
||||||
9 6PY 0.05245 0.00000 0.00000 -0.21379 0.00000
|
9 6PY 0.05245 0.00000 -0.21379 0.00000 0.00000
|
||||||
10 6PZ 0.00000 -0.16259 0.00000 0.00000 -0.66305
|
10 6PZ 0.00000 -0.16259 0.00000 0.00000 -0.66305
|
||||||
11 7PX 0.00000 0.00000 1.12087 0.00000 0.00000
|
11 7PX 0.00000 0.00000 0.00000 1.12087 0.00000
|
||||||
12 7PY -0.00251 0.00000 0.00000 1.12087 0.00000
|
12 7PY -0.00251 0.00000 1.12087 0.00000 0.00000
|
||||||
13 7PZ 0.00000 -0.39142 0.00000 0.00000 1.25453
|
13 7PZ 0.00000 -0.39142 0.00000 0.00000 1.25453
|
||||||
14 8D 0 0.00000 -0.02906 0.00000 0.00000 0.00365
|
14 8D 0 0.00000 -0.02906 0.00000 0.00000 0.00365
|
||||||
15 8D+1 0.00000 0.00000 0.01844 0.00000 0.00000
|
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56 10F-1 0.00000 0.00000 0.00033 0.00000 0.00000
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58 10F-2 -0.00068 0.00000 0.00000 0.00000 0.00000
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 -0.04278 0.00000 0.00000 0.00000
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3 3S 0.00000 -0.19853 0.00000 0.00000 0.00000
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4 4S 0.00000 0.23572 0.00000 0.00000 0.00000
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5 5PX 0.00000 0.00000 0.00000 0.06602 0.00000
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6 5PY -1.36380 0.00000 0.06602 0.00000 0.00000
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7 5PZ 0.00000 -0.94997 0.00000 0.00000 0.00000
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8 6PX 0.00000 0.00000 -0.11008 0.00000 0.00000
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8 6PX 0.00000 0.00000 0.00000 -0.11008 0.00000
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9 6PY 1.41295 0.00000 0.00000 -0.11008 0.00000
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9 6PY 1.41295 0.00000 -0.11008 0.00000 0.00000
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10 6PZ 0.00000 1.10080 0.00000 0.00000 0.00000
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10 6PZ 0.00000 1.10080 0.00000 0.00000 0.00000
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11 7PX 0.00000 0.00000 0.03078 0.00000 0.00000
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11 7PX 0.00000 0.00000 0.00000 0.03078 0.00000
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12 7PY -0.59493 0.00000 0.00000 0.03078 0.00000
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12 7PY -0.59493 0.00000 0.03078 0.00000 0.00000
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13 7PZ 0.00000 -0.41791 0.00000 0.00000 0.00000
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13 7PZ 0.00000 -0.41791 0.00000 0.00000 0.00000
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15 8D+1 0.00000 0.00000 0.00000 1.07277 0.00000
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16 8D-1 0.25182 0.00000 0.00000 1.07277 0.00000
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16 8D-1 0.25182 0.00000 1.07277 0.00000 0.00000
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17 8D+2 0.00000 0.00000 0.00000 0.00000 1.21077
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17 8D+2 0.00000 0.00000 0.00000 0.00000 1.21077
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18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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19 9D 0 0.00000 -0.45665 0.00000 0.00000 0.00000
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20 9D+1 0.00000 0.00000 0.00000 -0.77302 0.00000
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21 9D-1 -0.12379 0.00000 0.00000 -0.77302 0.00000
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21 9D-1 -0.12379 0.00000 -0.77302 0.00000 0.00000
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22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.78451
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22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.78451
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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24 10F 0 0.00000 0.23306 0.00000 0.00000 0.00000
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25 10F+1 0.00000 0.00000 0.00000 -0.69641 0.00000
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26 10F-1 0.10196 0.00000 0.00000 -0.69641 0.00000
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26 10F-1 0.10196 0.00000 -0.69641 0.00000 0.00000
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27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.56276
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27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.56276
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28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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@ -928,28 +924,28 @@
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32 2S 0.00000 0.14358 0.00000 0.00000 0.00000
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32 2S 0.00000 0.14358 0.00000 0.00000 0.00000
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33 3S 0.00000 0.03472 0.00000 0.00000 0.00000
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33 3S 0.00000 0.03472 0.00000 0.00000 0.00000
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34 4S 0.00000 -0.52204 0.00000 0.00000 0.00000
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34 4S 0.00000 -0.52204 0.00000 0.00000 0.00000
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35 5PX 0.00000 0.00000 -0.00905 0.00000 0.00000
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35 5PX 0.00000 0.00000 0.00000 -0.00905 0.00000
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36 5PY 0.03292 0.00000 0.00000 -0.00905 0.00000
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36 5PY 0.03292 0.00000 -0.00905 0.00000 0.00000
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37 5PZ 0.00000 -0.10926 0.00000 0.00000 0.00000
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37 5PZ 0.00000 -0.10926 0.00000 0.00000 0.00000
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38 6PX 0.00000 0.00000 -0.01012 0.00000 0.00000
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38 6PX 0.00000 0.00000 0.00000 -0.01012 0.00000
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39 6PY 0.06135 0.00000 0.00000 -0.01012 0.00000
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39 6PY 0.06135 0.00000 -0.01012 0.00000 0.00000
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40 6PZ 0.00000 -0.09328 0.00000 0.00000 0.00000
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40 6PZ 0.00000 -0.09328 0.00000 0.00000 0.00000
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41 7PX 0.00000 0.00000 0.15944 0.00000 0.00000
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41 7PX 0.00000 0.00000 0.00000 0.15944 0.00000
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42 7PY -0.09425 0.00000 0.00000 0.15944 0.00000
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42 7PY -0.09425 0.00000 0.15944 0.00000 0.00000
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43 7PZ 0.00000 -0.06711 0.00000 0.00000 0.00000
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43 7PZ 0.00000 -0.06711 0.00000 0.00000 0.00000
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44 8D 0 0.00000 -0.00363 0.00000 0.00000 0.00000
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44 8D 0 0.00000 -0.00363 0.00000 0.00000 0.00000
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45 8D+1 0.00000 0.00000 -0.00162 0.00000 0.00000
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45 8D+1 0.00000 0.00000 0.00000 -0.00162 0.00000
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46 8D-1 -0.00044 0.00000 0.00000 -0.00162 0.00000
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46 8D-1 -0.00044 0.00000 -0.00162 0.00000 0.00000
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47 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00284
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47 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00284
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48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 9D 0 0.00000 -0.00529 0.00000 0.00000 0.00000
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49 9D 0 0.00000 -0.00529 0.00000 0.00000 0.00000
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50 9D+1 0.00000 0.00000 -0.03048 0.00000 0.00000
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50 9D+1 0.00000 0.00000 0.00000 -0.03048 0.00000
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51 9D-1 0.02737 0.00000 0.00000 -0.03048 0.00000
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51 9D-1 0.02737 0.00000 -0.03048 0.00000 0.00000
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52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00674
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52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00674
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53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 10F 0 0.00000 -0.00128 0.00000 0.00000 0.00000
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55 10F+1 0.00000 0.00000 0.00000 0.00030 0.00000
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56 10F-1 -0.00167 0.00000 0.00000 0.00030 0.00000
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56 10F-1 -0.00167 0.00000 0.00030 0.00000 0.00000
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57 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00112
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57 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00112
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58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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@ -985,8 +981,8 @@
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26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.82289
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.82289
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28 10F-2 -0.56276 0.00000 0.00000 0.00000 0.00000
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28 10F-2 -0.56276 0.00000 0.00000 0.00000 0.00000
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29 10F+3 0.00000 0.00000 0.99999 0.00000 0.00000
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29 10F+3 0.00000 0.99999 0.00000 0.00000 0.00000
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30 10F-3 0.00000 0.99999 0.00000 0.00000 0.00000
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30 10F-3 0.00000 0.00000 0.99999 0.00000 0.00000
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31 2 F 1S 0.00000 0.00000 0.00000 0.00052 0.00000
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31 2 F 1S 0.00000 0.00000 0.00000 0.00052 0.00000
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32 2S 0.00000 0.00000 0.00000 0.05929 0.00000
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32 2S 0.00000 0.00000 0.00000 0.05929 0.00000
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33 3S 0.00000 0.00000 0.00000 0.01399 0.00000
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33 3S 0.00000 0.00000 0.00000 0.01399 0.00000
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56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00035
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57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00035
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58 10F-2 -0.00112 0.00000 0.00000 0.00000 0.00000
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58 10F-2 -0.00112 0.00000 0.00000 0.00000 0.00000
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59 10F+3 0.00000 0.00000 0.00049 0.00000 0.00000
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59 10F+3 0.00000 0.00049 0.00000 0.00000 0.00000
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60 10F-3 0.00000 0.00049 0.00000 0.00000 0.00000
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60 10F-3 0.00000 0.00000 0.00049 0.00000 0.00000
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||||||
31 32 33 34 35
|
31 32 33 34 35
|
||||||
V V V V V
|
V V V V V
|
||||||
Eigenvalues -- 0.77165 0.92614 0.92614 0.93537 1.32015
|
Eigenvalues -- 0.77165 0.92614 0.92614 0.93537 1.32015
|
||||||
@ -1024,28 +1020,28 @@
|
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2 2S 0.00000 0.00000 0.00000 -0.16114 0.00000
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2 2S 0.00000 0.00000 0.00000 -0.16114 0.00000
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3 3S 0.00000 0.00000 0.00000 -2.45237 0.00000
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3 3S 0.00000 0.00000 0.00000 -2.45237 0.00000
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4 4S 0.00000 0.00000 0.00000 0.96623 0.00000
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4 4S 0.00000 0.00000 0.00000 0.96623 0.00000
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5 5PX 0.00000 0.00000 0.39195 0.00000 0.00000
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5 5PX 0.00000 0.39195 0.00000 0.00000 0.00000
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6 5PY 0.00000 0.39195 0.00000 0.00000 -0.37306
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6 5PY 0.00000 0.00000 0.39195 0.00000 -0.37306
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7 5PZ 0.00000 0.00000 0.00000 -2.31992 0.00000
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7 5PZ 0.00000 0.00000 0.00000 -2.31992 0.00000
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8 6PX 0.00000 0.00000 0.15737 0.00000 0.00000
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8 6PX 0.00000 0.15737 0.00000 0.00000 0.00000
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9 6PY 0.00000 0.15737 0.00000 0.00000 -0.41436
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9 6PY 0.00000 0.00000 0.15737 0.00000 -0.41436
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10 6PZ 0.00000 0.00000 0.00000 0.30997 0.00000
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10 6PZ 0.00000 0.00000 0.00000 0.30997 0.00000
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11 7PX 0.00000 0.00000 -0.04843 0.00000 0.00000
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11 7PX 0.00000 -0.04843 0.00000 0.00000 0.00000
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12 7PY 0.00000 -0.04843 0.00000 0.00000 0.12204
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12 7PY 0.00000 0.00000 -0.04843 0.00000 0.12204
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13 7PZ 0.00000 0.00000 0.00000 -0.02129 0.00000
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13 7PZ 0.00000 0.00000 0.00000 -0.02129 0.00000
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14 8D 0 0.00000 0.00000 0.00000 -2.01071 0.00000
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15 8D+1 0.00000 0.00000 1.19356 0.00000 0.00000
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15 8D+1 0.00000 1.19356 0.00000 0.00000 0.00000
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16 8D-1 0.00000 1.19356 0.00000 0.00000 -0.44162
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16 8D-1 0.00000 0.00000 1.19356 0.00000 -0.44162
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17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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18 8D-2 0.80752 0.00000 0.00000 0.00000 0.00000
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18 8D-2 0.80752 0.00000 0.00000 0.00000 0.00000
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19 9D 0 0.00000 0.00000 0.00000 0.64027 0.00000
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20 9D+1 0.00000 0.00000 -0.22550 0.00000 0.00000
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20 9D+1 0.00000 -0.22550 0.00000 0.00000 0.00000
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21 9D-1 0.00000 -0.22550 0.00000 0.00000 -0.42827
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21 9D-1 0.00000 0.00000 -0.22550 0.00000 -0.42827
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 9D-2 -0.46520 0.00000 0.00000 0.00000 0.00000
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23 9D-2 -0.46520 0.00000 0.00000 0.00000 0.00000
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24 10F 0 0.00000 0.00000 0.00000 -0.59731 0.00000
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24 10F 0 0.00000 0.00000 0.00000 -0.59731 0.00000
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25 10F+1 0.00000 0.00000 1.17757 0.00000 0.00000
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25 10F+1 0.00000 1.17757 0.00000 0.00000 0.00000
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26 10F-1 0.00000 1.17757 0.00000 0.00000 -0.56273
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26 10F-1 0.00000 0.00000 1.17757 0.00000 -0.56273
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 10F-2 0.82289 0.00000 0.00000 0.00000 0.00000
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28 10F-2 0.82289 0.00000 0.00000 0.00000 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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@ -1054,28 +1050,28 @@
|
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32 2S 0.00000 0.00000 0.00000 0.05312 0.00000
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32 2S 0.00000 0.00000 0.00000 0.05312 0.00000
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33 3S 0.00000 0.00000 0.00000 0.03965 0.00000
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33 3S 0.00000 0.00000 0.00000 0.03965 0.00000
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34 4S 0.00000 0.00000 0.00000 2.52455 0.00000
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34 4S 0.00000 0.00000 0.00000 2.52455 0.00000
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35 5PX 0.00000 0.00000 -0.12872 0.00000 0.00000
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35 5PX 0.00000 -0.12872 0.00000 0.00000 0.00000
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36 5PY 0.00000 -0.12872 0.00000 0.00000 -0.23596
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36 5PY 0.00000 0.00000 -0.12872 0.00000 -0.23596
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37 5PZ 0.00000 0.00000 0.00000 0.03274 0.00000
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37 5PZ 0.00000 0.00000 0.00000 0.03274 0.00000
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38 6PX 0.00000 0.00000 -0.15221 0.00000 0.00000
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38 6PX 0.00000 -0.15221 0.00000 0.00000 0.00000
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39 6PY 0.00000 -0.15221 0.00000 0.00000 -0.81232
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39 6PY 0.00000 0.00000 -0.15221 0.00000 -0.81232
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40 6PZ 0.00000 0.00000 0.00000 0.23235 0.00000
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40 6PZ 0.00000 0.00000 0.00000 0.23235 0.00000
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41 7PX 0.00000 0.00000 -0.98875 0.00000 0.00000
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41 7PX 0.00000 -0.98875 0.00000 0.00000 0.00000
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42 7PY 0.00000 -0.98875 0.00000 0.00000 2.08756
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42 7PY 0.00000 0.00000 -0.98875 0.00000 2.08756
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43 7PZ 0.00000 0.00000 0.00000 -1.75677 0.00000
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43 7PZ 0.00000 0.00000 0.00000 -1.75677 0.00000
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44 8D 0 0.00000 0.00000 0.00000 -0.01464 0.00000
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45 8D+1 0.00000 0.00000 -0.01979 0.00000 0.00000
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45 8D+1 0.00000 -0.01979 0.00000 0.00000 0.00000
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46 8D-1 0.00000 -0.01979 0.00000 0.00000 0.00703
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46 8D-1 0.00000 0.00000 -0.01979 0.00000 0.00703
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47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 8D-2 0.00844 0.00000 0.00000 0.00000 0.00000
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48 8D-2 0.00844 0.00000 0.00000 0.00000 0.00000
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49 9D 0 0.00000 0.00000 0.00000 0.03926 0.00000
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50 9D+1 0.00000 0.00000 0.03702 0.00000 0.00000
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50 9D+1 0.00000 0.03702 0.00000 0.00000 0.00000
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51 9D-1 0.00000 0.03702 0.00000 0.00000 0.05735
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51 9D-1 0.00000 0.00000 0.03702 0.00000 0.05735
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52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 9D-2 0.01338 0.00000 0.00000 0.00000 0.00000
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53 9D-2 0.01338 0.00000 0.00000 0.00000 0.00000
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54 10F 0 0.00000 0.00000 0.00000 -0.00093 0.00000
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54 10F 0 0.00000 0.00000 0.00000 -0.00093 0.00000
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55 10F+1 0.00000 0.00000 -0.00223 0.00000 0.00000
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55 10F+1 0.00000 -0.00223 0.00000 0.00000 0.00000
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56 10F-1 0.00000 -0.00223 0.00000 0.00000 -0.00033
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56 10F-1 0.00000 0.00000 -0.00223 0.00000 -0.00033
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57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 10F-2 0.00035 0.00000 0.00000 0.00000 0.00000
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58 10F-2 0.00035 0.00000 0.00000 0.00000 0.00000
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||||||
@ -1339,28 +1335,28 @@
|
|||||||
2 2S 0.00000 -0.29190 0.00000 0.00000 -0.29655
|
2 2S 0.00000 -0.29190 0.00000 0.00000 -0.29655
|
||||||
3 3S 0.00000 0.11110 0.00000 0.00000 1.30701
|
3 3S 0.00000 0.11110 0.00000 0.00000 1.30701
|
||||||
4 4S 0.00000 -0.06995 0.00000 0.00000 -0.35869
|
4 4S 0.00000 -0.06995 0.00000 0.00000 -0.35869
|
||||||
5 5PX 0.00000 0.00000 0.00000 -0.16795 0.00000
|
5 5PX 0.00000 0.00000 -0.16795 0.00000 0.00000
|
||||||
6 5PY 0.00000 0.00000 -0.16795 0.00000 0.00000
|
6 5PY 0.00000 0.00000 0.00000 -0.16795 0.00000
|
||||||
7 5PZ 0.00000 0.30565 0.00000 0.00000 1.04471
|
7 5PZ 0.00000 0.30565 0.00000 0.00000 1.04471
|
||||||
8 6PX 0.00000 0.00000 0.00000 -0.02788 0.00000
|
8 6PX 0.00000 0.00000 -0.02788 0.00000 0.00000
|
||||||
9 6PY 0.00000 0.00000 -0.02788 0.00000 0.00000
|
9 6PY 0.00000 0.00000 0.00000 -0.02788 0.00000
|
||||||
10 6PZ 0.00000 -0.18677 0.00000 0.00000 0.33717
|
10 6PZ 0.00000 -0.18677 0.00000 0.00000 0.33717
|
||||||
11 7PX 0.00000 0.00000 0.00000 0.00996 0.00000
|
11 7PX 0.00000 0.00000 0.00996 0.00000 0.00000
|
||||||
12 7PY 0.00000 0.00000 0.00996 0.00000 0.00000
|
12 7PY 0.00000 0.00000 0.00000 0.00996 0.00000
|
||||||
13 7PZ 0.00000 0.06040 0.00000 0.00000 -0.12881
|
13 7PZ 0.00000 0.06040 0.00000 0.00000 -0.12881
|
||||||
14 8D 0 0.00000 0.14318 0.00000 0.00000 0.56136
|
14 8D 0 0.00000 0.14318 0.00000 0.00000 0.56136
|
||||||
15 8D+1 0.00000 0.00000 0.00000 -0.27847 0.00000
|
15 8D+1 0.00000 0.00000 -0.27847 0.00000 0.00000
|
||||||
16 8D-1 0.00000 0.00000 -0.27847 0.00000 0.00000
|
16 8D-1 0.00000 0.00000 0.00000 -0.27847 0.00000
|
||||||
17 8D+2 0.04703 0.00000 0.00000 0.00000 0.00000
|
17 8D+2 0.04703 0.00000 0.00000 0.00000 0.00000
|
||||||
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
19 9D 0 0.00000 -0.09756 0.00000 0.00000 0.13724
|
19 9D 0 0.00000 -0.09756 0.00000 0.00000 0.13724
|
||||||
20 9D+1 0.00000 0.00000 0.00000 0.03643 0.00000
|
20 9D+1 0.00000 0.00000 0.03643 0.00000 0.00000
|
||||||
21 9D-1 0.00000 0.00000 0.03643 0.00000 0.00000
|
21 9D-1 0.00000 0.00000 0.00000 0.03643 0.00000
|
||||||
22 9D+2 -0.00416 0.00000 0.00000 0.00000 0.00000
|
22 9D+2 -0.00416 0.00000 0.00000 0.00000 0.00000
|
||||||
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
24 10F 0 0.00000 0.01718 0.00000 0.00000 0.16195
|
24 10F 0 0.00000 0.01718 0.00000 0.00000 0.16195
|
||||||
25 10F+1 0.00000 0.00000 0.00000 -0.18114 0.00000
|
25 10F+1 0.00000 0.00000 -0.18114 0.00000 0.00000
|
||||||
26 10F-1 0.00000 0.00000 -0.18114 0.00000 0.00000
|
26 10F-1 0.00000 0.00000 0.00000 -0.18114 0.00000
|
||||||
27 10F+2 0.08355 0.00000 0.00000 0.00000 0.00000
|
27 10F+2 0.08355 0.00000 0.00000 0.00000 0.00000
|
||||||
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
@ -1369,28 +1365,28 @@
|
|||||||
32 2S 0.00000 -0.34253 0.00000 0.00000 3.63708
|
32 2S 0.00000 -0.34253 0.00000 0.00000 3.63708
|
||||||
33 3S 0.00000 0.35914 0.00000 0.00000 -2.49286
|
33 3S 0.00000 0.35914 0.00000 0.00000 -2.49286
|
||||||
34 4S 0.00000 -0.06548 0.00000 0.00000 -3.46104
|
34 4S 0.00000 -0.06548 0.00000 0.00000 -3.46104
|
||||||
35 5PX 0.00000 0.00000 0.00000 0.04730 0.00000
|
35 5PX 0.00000 0.00000 0.04730 0.00000 0.00000
|
||||||
36 5PY 0.00000 0.00000 0.04730 0.00000 0.00000
|
36 5PY 0.00000 0.00000 0.00000 0.04730 0.00000
|
||||||
37 5PZ 0.00000 0.03286 0.00000 0.00000 0.01809
|
37 5PZ 0.00000 0.03286 0.00000 0.00000 0.01809
|
||||||
38 6PX 0.00000 0.00000 0.00000 -0.11218 0.00000
|
38 6PX 0.00000 0.00000 -0.11218 0.00000 0.00000
|
||||||
39 6PY 0.00000 0.00000 -0.11218 0.00000 0.00000
|
39 6PY 0.00000 0.00000 0.00000 -0.11218 0.00000
|
||||||
40 6PZ 0.00000 -0.08300 0.00000 0.00000 -0.09736
|
40 6PZ 0.00000 -0.08300 0.00000 0.00000 -0.09736
|
||||||
41 7PX 0.00000 0.00000 0.00000 0.36134 0.00000
|
41 7PX 0.00000 0.00000 0.36134 0.00000 0.00000
|
||||||
42 7PY 0.00000 0.00000 0.36134 0.00000 0.00000
|
42 7PY 0.00000 0.00000 0.00000 0.36134 0.00000
|
||||||
43 7PZ 0.00000 0.27228 0.00000 0.00000 0.74766
|
43 7PZ 0.00000 0.27228 0.00000 0.00000 0.74766
|
||||||
44 8D 0 0.00000 1.15628 0.00000 0.00000 0.19596
|
44 8D 0 0.00000 1.15628 0.00000 0.00000 0.19596
|
||||||
45 8D+1 0.00000 0.00000 0.00000 1.17836 0.00000
|
45 8D+1 0.00000 0.00000 1.17836 0.00000 0.00000
|
||||||
46 8D-1 0.00000 0.00000 1.17836 0.00000 0.00000
|
46 8D-1 0.00000 0.00000 0.00000 1.17836 0.00000
|
||||||
47 8D+2 1.16427 0.00000 0.00000 0.00000 0.00000
|
47 8D+2 1.16427 0.00000 0.00000 0.00000 0.00000
|
||||||
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
49 9D 0 0.00000 -0.63827 0.00000 0.00000 -0.23791
|
49 9D 0 0.00000 -0.63827 0.00000 0.00000 -0.23791
|
||||||
50 9D+1 0.00000 0.00000 0.00000 -0.68541 0.00000
|
50 9D+1 0.00000 0.00000 -0.68541 0.00000 0.00000
|
||||||
51 9D-1 0.00000 0.00000 -0.68541 0.00000 0.00000
|
51 9D-1 0.00000 0.00000 0.00000 -0.68541 0.00000
|
||||||
52 9D+2 -0.60369 0.00000 0.00000 0.00000 0.00000
|
52 9D+2 -0.60369 0.00000 0.00000 0.00000 0.00000
|
||||||
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
54 10F 0 0.00000 0.04867 0.00000 0.00000 0.05361
|
54 10F 0 0.00000 0.04867 0.00000 0.00000 0.05361
|
||||||
55 10F+1 0.00000 0.00000 0.00000 0.03172 0.00000
|
55 10F+1 0.00000 0.00000 0.03172 0.00000 0.00000
|
||||||
56 10F-1 0.00000 0.00000 0.03172 0.00000 0.00000
|
56 10F-1 0.00000 0.00000 0.00000 0.03172 0.00000
|
||||||
57 10F+2 0.02331 0.00000 0.00000 0.00000 0.00000
|
57 10F+2 0.02331 0.00000 0.00000 0.00000 0.00000
|
||||||
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
@ -2704,7 +2700,7 @@
|
|||||||
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||||
N-N= 9.137774610674D+00 E-N=-2.764387120150D+02 KE= 1.069452044646D+02
|
N-N= 9.137774610674D+00 E-N=-2.764387120150D+02 KE= 1.069452044646D+02
|
||||||
Symmetry A1 KE= 9.545210827914D+01
|
Symmetry A1 KE= 9.545210827914D+01
|
||||||
Symmetry A2 KE= 2.657088157927D-52
|
Symmetry A2 KE= 5.227911633068D-52
|
||||||
Symmetry B1 KE= 5.746548092711D+00
|
Symmetry B1 KE= 5.746548092711D+00
|
||||||
Symmetry B2 KE= 5.746548092711D+00
|
Symmetry B2 KE= 5.746548092711D+00
|
||||||
Orbital energies and kinetic energies (alpha):
|
Orbital energies and kinetic energies (alpha):
|
||||||
@ -2806,20 +2802,18 @@
|
|||||||
---------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
No NMR shielding tensors so no spin-rotation constants.
|
No NMR shielding tensors so no spin-rotation constants.
|
||||||
Leave Link 601 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 601 at Mon Apr 1 16:58:28 2019, MaxMem= 13421772800 cpu: 5.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\F1Li1\LOOS\27-Mar-2019\0\
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-RW\CC-pVTZ\F1Li1\LOOS\01-Apr-2019\0\
|
||||||
\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Li\F,1,1.56359565\\Ver
|
\#p ROCCSD(T,Window=(2,0)) cc-pVTZ pop=full gfprint\\G2\\0,1\Li\F,1,1.
|
||||||
sion=ES64L-G09RevD.01\State=1-SG\HF=-106.9801204\MP2=-107.2588743\MP3=
|
56359565\\Version=ES64L-G09RevD.01\State=1-SG\HF=-106.9801204\MP2=-107
|
||||||
-107.2520202\PUHF=-106.9801204\PMP2-0=-107.2588743\MP4SDQ=-107.2574471
|
.2715067\MP3=-107.2664818\PUHF=-106.9801204\PMP2-0=-107.2715067\MP4SDQ
|
||||||
\CCSD=-107.2558748\CCSD(T)=-107.263535\RMSD=1.995e-09\PG=C*V [C*(Li1F1
|
=-107.2722282\CCSD=-107.2707188\CCSD(T)=-107.2784672\RMSD=1.995e-09\PG
|
||||||
)]\\@
|
=C*V [C*(Li1F1)]\\@
|
||||||
|
|
||||||
|
|
||||||
ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF.
|
GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH
|
||||||
|
THE MINUTES ARE KEPT AND THE HOURS ARE LOST.
|
||||||
-- AGNES ALLEN'S LAW FROM
|
Job cpu time: 0 days 0 hours 56 minutes 42.4 seconds.
|
||||||
PAUL DICKSON'S "THE OFFICIAL RULES"
|
File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||||||
Job cpu time: 0 days 0 hours 1 minutes 6.3 seconds.
|
Normal termination of Gaussian 09 at Mon Apr 1 16:58:28 2019.
|
||||||
File lengths (MBytes): RWF= 97 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
||||||
Normal termination of Gaussian 09 at Wed Mar 27 03:57:04 2019.
|
|
||||||
|
@ -2,8 +2,8 @@
|
|||||||
Input=LiH.inp
|
Input=LiH.inp
|
||||||
Output=LiH.out
|
Output=LiH.out
|
||||||
Initial command:
|
Initial command:
|
||||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192893.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-667.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
|
||||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192894.
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 668.
|
||||||
|
|
||||||
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||||||
Gaussian, Inc. All Rights Reserved.
|
Gaussian, Inc. All Rights Reserved.
|
||||||
@ -78,19 +78,19 @@
|
|||||||
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||||||
27-Mar-2019
|
27-Mar-2019
|
||||||
******************************************
|
******************************************
|
||||||
-------------------------------------
|
-------------------------------------------------------------
|
||||||
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
|
||||||
-------------------------------------
|
-------------------------------------------------------------
|
||||||
1/38=1/1;
|
1/38=1/1;
|
||||||
2/12=2,17=6,18=5,40=1/2;
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||||
4//1;
|
4//1;
|
||||||
5/5=2,38=5/2;
|
5/5=2,38=5/2;
|
||||||
8/5=-1,6=4,9=120000,10=1/1,4;
|
8/5=-1,6=4,9=120000,10=3/1,4;
|
||||||
9/5=7,14=2/13;
|
9/5=7,14=2/13;
|
||||||
6/7=3/1;
|
6/7=3/1;
|
||||||
99/5=1,9=1/99;
|
99/5=1,9=1/99;
|
||||||
Leave Link 1 at Wed Mar 27 03:57:04 2019, MaxMem= 0 cpu: 0.0
|
Leave Link 1 at Wed Mar 27 19:42:25 2019, MaxMem= 0 cpu: 0.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
--
|
--
|
||||||
G2
|
G2
|
||||||
@ -116,7 +116,7 @@
|
|||||||
NQMom= -4.0100000 0.0000000
|
NQMom= -4.0100000 0.0000000
|
||||||
NMagM= 3.2564240 2.7928460
|
NMagM= 3.2564240 2.7928460
|
||||||
AtZNuc= 3.0000000 1.0000000
|
AtZNuc= 3.0000000 1.0000000
|
||||||
Leave Link 101 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 101 at Wed Mar 27 19:42:25 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
Input orientation:
|
Input orientation:
|
||||||
---------------------------------------------------------------------
|
---------------------------------------------------------------------
|
||||||
@ -141,7 +141,7 @@
|
|||||||
2 1 0 0.000000 0.000000 -1.210897
|
2 1 0 0.000000 0.000000 -1.210897
|
||||||
---------------------------------------------------------------------
|
---------------------------------------------------------------------
|
||||||
Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195
|
Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195
|
||||||
Leave Link 202 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 202 at Wed Mar 27 19:42:25 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
Standard basis: CC-pVTZ (5D, 7F)
|
Standard basis: CC-pVTZ (5D, 7F)
|
||||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
@ -214,17 +214,17 @@
|
|||||||
Integral buffers will be 131072 words long.
|
Integral buffers will be 131072 words long.
|
||||||
Raffenetti 2 integral format.
|
Raffenetti 2 integral format.
|
||||||
Two-electron integral symmetry is turned on.
|
Two-electron integral symmetry is turned on.
|
||||||
Leave Link 301 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 301 at Wed Mar 27 19:42:25 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
One-electron integrals computed using PRISM.
|
One-electron integrals computed using PRISM.
|
||||||
NBasis= 44 RedAO= T EigKep= 1.44D-02 NBF= 20 4 10 10
|
NBasis= 44 RedAO= T EigKep= 1.44D-02 NBF= 20 4 10 10
|
||||||
NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10
|
NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10
|
||||||
Leave Link 302 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 302 at Wed Mar 27 19:42:26 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
DipDrv: MaxL=1.
|
DipDrv: MaxL=1.
|
||||||
Leave Link 303 at Wed Mar 27 03:57:05 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 303 at Wed Mar 27 19:42:26 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||||||
@ -245,7 +245,7 @@
|
|||||||
(SG) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA)
|
(SG) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA)
|
||||||
(PI) (PI) (SG) (PI) (PI) (SG)
|
(PI) (PI) (SG) (PI) (PI) (SG)
|
||||||
The electronic state of the initial guess is 1-SG.
|
The electronic state of the initial guess is 1-SG.
|
||||||
Leave Link 401 at Wed Mar 27 03:57:05 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 401 at Wed Mar 27 19:42:26 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
Restricted open shell SCF:
|
Restricted open shell SCF:
|
||||||
Using DIIS extrapolation, IDIIS= 1040.
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
@ -381,7 +381,7 @@
|
|||||||
KE= 7.978835590735D+00 PE=-2.042159957044D+01 EE= 3.472838177985D+00
|
KE= 7.978835590735D+00 PE=-2.042159957044D+01 EE= 3.472838177985D+00
|
||||||
Annihilation of the first spin contaminant:
|
Annihilation of the first spin contaminant:
|
||||||
S**2 before annihilation 0.0000, after 0.0000
|
S**2 before annihilation 0.0000, after 0.0000
|
||||||
Leave Link 502 at Wed Mar 27 03:57:05 2019, MaxMem= 33554432 cpu: 0.2
|
Leave Link 502 at Wed Mar 27 19:42:26 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
Windowed orbitals will be sorted by symmetry type.
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||||||
@ -393,59 +393,51 @@
|
|||||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
Petite list used in FoFCou.
|
Petite list used in FoFCou.
|
||||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||||||
ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
Range of M.O.s used for correlation: 1 44
|
||||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
NBasis= 44 NAE= 2 NBE= 2 NFC= 0 NFV= 0
|
||||||
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
NROrb= 44 NOA= 2 NOB= 2 NVA= 42 NVB= 42
|
||||||
Largest valence mixing into a core orbital is 5.61D-04
|
Singles contribution to E2= -0.7319218208D-16
|
||||||
Largest core mixing into a valence orbital is 9.52D-05
|
Leave Link 801 at Wed Mar 27 19:42:27 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
Largest valence mixing into a core orbital is 5.61D-04
|
|
||||||
Largest core mixing into a valence orbital is 9.52D-05
|
|
||||||
Range of M.O.s used for correlation: 2 44
|
|
||||||
NBasis= 44 NAE= 2 NBE= 2 NFC= 1 NFV= 0
|
|
||||||
NROrb= 43 NOA= 1 NOB= 1 NVA= 42 NVB= 42
|
|
||||||
Singles contribution to E2= -0.6934465197D-16
|
|
||||||
Leave Link 801 at Wed Mar 27 03:57:05 2019, MaxMem= 33554432 cpu: 0.2
|
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||||
Semi-Direct transformation.
|
Semi-Direct transformation.
|
||||||
ModeAB= 2 MOrb= 1 LenV= 33296320
|
ModeAB= 2 MOrb= 2 LenV= 33295610
|
||||||
LASXX= 10110 LTotXX= 10110 LenRXX= 10110
|
LASXX= 21586 LTotXX= 21586 LenRXX= 21586
|
||||||
LTotAB= 11194 MaxLAS= 54825 LenRXY= 54825
|
LTotAB= 23910 MaxLAS= 112200 LenRXY= 112200
|
||||||
NonZer= 59340 LenScr= 720896 LnRSAI= 0
|
NonZer= 121440 LenScr= 720896 LnRSAI= 0
|
||||||
LnScr1= 0 LExtra= 0 Total= 785831
|
LnScr1= 0 LExtra= 0 Total= 854682
|
||||||
MaxDsk= -1 SrtSym= F ITran= 4
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
DoSDTr: NPSUse= 1
|
DoSDTr: NPSUse= 1
|
||||||
JobTyp=1 Pass 1: I= 1 to 1.
|
JobTyp=1 Pass 1: I= 1 to 2.
|
||||||
(rs|ai) integrals will be sorted in core.
|
(rs|ai) integrals will be sorted in core.
|
||||||
Complete sort for first half transformation.
|
Complete sort for first half transformation.
|
||||||
First half transformation complete.
|
First half transformation complete.
|
||||||
Complete sort for second half transformation.
|
Complete sort for second half transformation.
|
||||||
Second half transformation complete.
|
Second half transformation complete.
|
||||||
ModeAB= 2 MOrb= 1 LenV= 33296320
|
ModeAB= 2 MOrb= 2 LenV= 33295610
|
||||||
LASXX= 10110 LTotXX= 10110 LenRXX= 10110
|
LASXX= 21586 LTotXX= 21586 LenRXX= 112200
|
||||||
LTotAB= 10617 MaxLAS= 54825 LenRXY= 54825
|
LTotAB= 21525 MaxLAS= 112200 LenRXY= 21525
|
||||||
NonZer= 59340 LenScr= 720896 LnRSAI= 0
|
NonZer= 121440 LenScr= 720896 LnRSAI= 0
|
||||||
LnScr1= 0 LExtra= 0 Total= 785831
|
LnScr1= 0 LExtra= 0 Total= 854621
|
||||||
MaxDsk= -1 SrtSym= F ITran= 4
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
DoSDTr: NPSUse= 1
|
DoSDTr: NPSUse= 1
|
||||||
JobTyp=2 Pass 1: I= 1 to 1.
|
JobTyp=2 Pass 1: I= 1 to 2.
|
||||||
(rs|ai) integrals will be sorted in core.
|
(rs|ai) integrals will be sorted in core.
|
||||||
Complete sort for first half transformation.
|
Complete sort for first half transformation.
|
||||||
First half transformation complete.
|
First half transformation complete.
|
||||||
Complete sort for second half transformation.
|
Complete sort for second half transformation.
|
||||||
Second half transformation complete.
|
Second half transformation complete.
|
||||||
Spin components of T(2) and E(2):
|
Spin components of T(2) and E(2):
|
||||||
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
alpha-alpha T2 = 0.3312733631D-04 E2= -0.1466488609D-03
|
||||||
alpha-beta T2 = 0.1474976598D-01 E2= -0.2719101835D-01
|
alpha-beta T2 = 0.1608019762D-01 E2= -0.3905365969D-01
|
||||||
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
beta-beta T2 = 0.3312733631D-04 E2= -0.1466488609D-03
|
||||||
ANorm= 0.1007347887D+01
|
ANorm= 0.1008040898D+01
|
||||||
E2 = -0.2719101835D-01 EUMP2 = -0.80138387756259D+01
|
E2 = -0.3934695741D-01 EUMP2 = -0.80259947146864D+01
|
||||||
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||||||
E(PUHF)= -0.79866477573D+01 E(PMP2)= -0.80138387756D+01
|
E(PUHF)= -0.79866477573D+01 E(PMP2)= -0.80259947147D+01
|
||||||
Leave Link 804 at Wed Mar 27 03:57:06 2019, MaxMem= 33554432 cpu: 0.5
|
Leave Link 804 at Wed Mar 27 19:42:27 2019, MaxMem= 33554432 cpu: 0.5
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
CIDS: MDV= 33554432.
|
CIDS: MDV= 33554432.
|
||||||
Frozen-core window: NFC= 1 NFV= 0.
|
|
||||||
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||||||
Using original routines for 1st iteration, S=T.
|
Using original routines for 1st iteration, S=T.
|
||||||
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||||||
@ -460,107 +452,107 @@
|
|||||||
Iterations= 50 Convergence= 0.100D-06
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
Iteration Nr. 1
|
Iteration Nr. 1
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
MP4(R+Q)= 0.62889231D-02
|
MP4(R+Q)= 0.81297682D-02
|
||||||
Maximum subspace dimension= 5
|
Maximum subspace dimension= 5
|
||||||
Norm of the A-vectors is 2.5760131D-03 conv= 1.00D-05.
|
Norm of the A-vectors is 2.9988574D-03 conv= 1.00D-05.
|
||||||
RLE energy= -0.0267957868
|
RLE energy= -0.0389104022
|
||||||
E3= -0.58878619D-02 EROMP3= -0.80197266376D+01
|
E3= -0.76883151D-02 EROMP3= -0.80336830298D+01
|
||||||
E4(SDQ)= -0.17973101D-02 ROMP4(SDQ)= -0.80215239477D+01
|
E4(SDQ)= -0.20747966D-02 ROMP4(SDQ)= -0.80357578264D+01
|
||||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
DE(Corr)= -0.26789957E-01 E(Corr)= -8.0134377145
|
DE(Corr)= -0.38905504E-01 E(Corr)= -8.0255532616
|
||||||
NORM(A)= 0.10070724D+01
|
NORM(A)= 0.10077490D+01
|
||||||
Iteration Nr. 2
|
Iteration Nr. 2
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
Norm of the A-vectors is 3.7968317D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 4.7543907D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0272653882
|
RLE energy= -0.0397624104
|
||||||
DE(Corr)= -0.32580926E-01 E(CORR)= -8.0192286834 Delta=-5.79D-03
|
DE(Corr)= -0.46489630E-01 E(CORR)= -8.0331373877 Delta=-7.58D-03
|
||||||
NORM(A)= 0.10073840D+01
|
NORM(A)= 0.10082012D+01
|
||||||
Iteration Nr. 3
|
Iteration Nr. 3
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
Norm of the A-vectors is 3.6007656D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 4.3938627D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0297145387
|
RLE energy= -0.0420776463
|
||||||
DE(Corr)= -0.32741570E-01 E(CORR)= -8.0193893277 Delta=-1.61D-04
|
DE(Corr)= -0.46745634E-01 E(CORR)= -8.0333933911 Delta=-2.56D-04
|
||||||
NORM(A)= 0.10092049D+01
|
NORM(A)= 0.10096251D+01
|
||||||
Iteration Nr. 4
|
Iteration Nr. 4
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
Norm of the A-vectors is 2.5830780D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 3.4172815D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0336425947
|
RLE energy= -0.0505274172
|
||||||
DE(Corr)= -0.33585477E-01 E(CORR)= -8.0202332346 Delta=-8.44D-04
|
DE(Corr)= -0.47465471E-01 E(CORR)= -8.0341132285 Delta=-7.20D-04
|
||||||
NORM(A)= 0.10128205D+01
|
NORM(A)= 0.10163354D+01
|
||||||
Iteration Nr. 5
|
Iteration Nr. 5
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
Norm of the A-vectors is 9.0292631D-03 conv= 1.00D-05.
|
Norm of the A-vectors is 3.3329873D-03 conv= 1.00D-05.
|
||||||
RLE energy= -0.0324740510
|
RLE energy= -0.0495812665
|
||||||
DE(Corr)= -0.34962053E-01 E(CORR)= -8.0216098104 Delta=-1.38D-03
|
DE(Corr)= -0.50101871E-01 E(CORR)= -8.0367496282 Delta=-2.64D-03
|
||||||
NORM(A)= 0.10117629D+01
|
NORM(A)= 0.10156144D+01
|
||||||
Iteration Nr. 6
|
Iteration Nr. 6
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
Norm of the A-vectors is 1.3834211D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 1.8536392D-03 conv= 1.00D-05.
|
||||||
RLE energy= -0.0356966058
|
RLE energy= -0.0499211070
|
||||||
DE(Corr)= -0.34565598E-01 E(CORR)= -8.0212133554 Delta= 3.96D-04
|
DE(Corr)= -0.49818165E-01 E(CORR)= -8.0364659222 Delta= 2.84D-04
|
||||||
NORM(A)= 0.10152172D+01
|
NORM(A)= 0.10159950D+01
|
||||||
Iteration Nr. 7
|
Iteration Nr. 7
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
Norm of the A-vectors is 2.8929847D-04 conv= 1.00D-05.
|
Norm of the A-vectors is 2.6564331D-04 conv= 1.00D-05.
|
||||||
RLE energy= -0.0356642148
|
RLE energy= -0.0499343136
|
||||||
DE(Corr)= -0.35678326E-01 E(CORR)= -8.0223260833 Delta=-1.11D-03
|
DE(Corr)= -0.49926835E-01 E(CORR)= -8.0365745921 Delta=-1.09D-04
|
||||||
NORM(A)= 0.10151693D+01
|
NORM(A)= 0.10160226D+01
|
||||||
Iteration Nr. 8
|
Iteration Nr. 8
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
Norm of the A-vectors is 8.0532425D-05 conv= 1.00D-05.
|
Norm of the A-vectors is 1.0131445D-04 conv= 1.00D-05.
|
||||||
RLE energy= -0.0356665858
|
RLE energy= -0.0499302000
|
||||||
DE(Corr)= -0.35666469E-01 E(CORR)= -8.0223142264 Delta= 1.19D-05
|
DE(Corr)= -0.49931970E-01 E(CORR)= -8.0365797277 Delta=-5.14D-06
|
||||||
NORM(A)= 0.10151732D+01
|
NORM(A)= 0.10160181D+01
|
||||||
Iteration Nr. 9
|
Iteration Nr. 9
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
Norm of the A-vectors is 3.6615961D-05 conv= 1.00D-05.
|
Norm of the A-vectors is 3.6681853D-05 conv= 1.00D-05.
|
||||||
RLE energy= -0.0356678429
|
RLE energy= -0.0499304854
|
||||||
DE(Corr)= -0.35667272E-01 E(CORR)= -8.0223150290 Delta=-8.03D-07
|
DE(Corr)= -0.49930268E-01 E(CORR)= -8.0365780255 Delta= 1.70D-06
|
||||||
NORM(A)= 0.10151764D+01
|
NORM(A)= 0.10160183D+01
|
||||||
Iteration Nr. 10
|
Iteration Nr. 10
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
Norm of the A-vectors is 7.3176886D-06 conv= 1.00D-05.
|
Norm of the A-vectors is 8.3921536D-06 conv= 1.00D-05.
|
||||||
RLE energy= -0.0356678897
|
RLE energy= -0.0499304050
|
||||||
DE(Corr)= -0.35667850E-01 E(CORR)= -8.0223156069 Delta=-5.78D-07
|
DE(Corr)= -0.49930463E-01 E(CORR)= -8.0365782207 Delta=-1.95D-07
|
||||||
NORM(A)= 0.10151767D+01
|
NORM(A)= 0.10160182D+01
|
||||||
Iteration Nr. 11
|
Iteration Nr. 11
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
Norm of the A-vectors is 2.3869725D-06 conv= 1.00D-05.
|
Norm of the A-vectors is 2.7364094D-06 conv= 1.00D-05.
|
||||||
RLE energy= -0.0356678858
|
RLE energy= -0.0499304062
|
||||||
DE(Corr)= -0.35667901E-01 E(CORR)= -8.0223156578 Delta=-5.10D-08
|
DE(Corr)= -0.49930406E-01 E(CORR)= -8.0365781630 Delta= 5.76D-08
|
||||||
NORM(A)= 0.10151766D+01
|
NORM(A)= 0.10160181D+01
|
||||||
CI/CC converged in 11 iterations to DelEn=-5.10D-08 Conv= 1.00D-07 ErrA1= 2.39D-06 Conv= 1.00D-05
|
CI/CC converged in 11 iterations to DelEn= 5.76D-08 Conv= 1.00D-07 ErrA1= 2.74D-06 Conv= 1.00D-05
|
||||||
Largest amplitude= 4.45D-02
|
Largest amplitude= 4.45D-02
|
||||||
Time for triples= 0.00 seconds.
|
Time for triples= 1.89 seconds.
|
||||||
T4(CCSD)= 0.00000000D+00
|
T4(CCSD)= -0.69766748D-04
|
||||||
T5(CCSD)= 0.00000000D+00
|
T5(CCSD)= 0.67987381D-06
|
||||||
CCSD(T)= -0.80223156578D+01
|
CCSD(T)= -0.80366472499D+01
|
||||||
Discarding MO integrals.
|
Discarding MO integrals.
|
||||||
Leave Link 913 at Wed Mar 27 03:57:09 2019, MaxMem= 33554432 cpu: 0.9
|
Leave Link 913 at Wed Mar 27 19:42:46 2019, MaxMem= 33554432 cpu: 2.9
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||||
|
|
||||||
@ -1859,17 +1851,20 @@
|
|||||||
---------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
No NMR shielding tensors so no spin-rotation constants.
|
No NMR shielding tensors so no spin-rotation constants.
|
||||||
Leave Link 601 at Wed Mar 27 03:57:10 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 601 at Wed Mar 27 19:42:47 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H1Li1\LOOS\27-Mar-2019\0\
|
1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\H1Li1\LOOS\27-Mar-2019\0
|
||||||
\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Li\H,1,1.61452972\\Ver
|
\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0
|
||||||
sion=ES64L-G09RevD.01\State=1-SG\HF=-7.9866478\MP2=-8.0138388\MP3=-8.0
|
,1\Li\H,1,1.61452972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.986647
|
||||||
197266\PUHF=-7.9866478\PMP2-0=-8.0138388\MP4SDQ=-8.0215239\CCSD=-8.022
|
8\MP2=-8.0259947\MP3=-8.033683\PUHF=-7.9866478\PMP2-0=-8.0259947\MP4SD
|
||||||
3157\CCSD(T)=-8.0223157\RMSD=5.333e-09\PG=C*V [C*(H1Li1)]\\@
|
Q=-8.0357578\CCSD=-8.0365782\CCSD(T)=-8.0366472\RMSD=5.333e-09\PG=C*V
|
||||||
|
[C*(H1Li1)]\\@
|
||||||
|
|
||||||
|
|
||||||
WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION.
|
WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE,
|
||||||
-- RUSSELL T. PACK, APRIL 1978
|
BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER.
|
||||||
Job cpu time: 0 days 0 hours 0 minutes 2.6 seconds.
|
|
||||||
File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
-- LEO BURNETT (AD AGENCY HEAD)
|
||||||
Normal termination of Gaussian 09 at Wed Mar 27 03:57:10 2019.
|
Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds.
|
||||||
|
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||||
|
Normal termination of Gaussian 09 at Wed Mar 27 19:42:47 2019.
|
||||||
|
@ -2,8 +2,8 @@
|
|||||||
Input=Na2.inp
|
Input=Na2.inp
|
||||||
Output=Na2.out
|
Output=Na2.out
|
||||||
Initial command:
|
Initial command:
|
||||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193065.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-875.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
|
||||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193066.
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 876.
|
||||||
|
|
||||||
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||||||
Gaussian, Inc. All Rights Reserved.
|
Gaussian, Inc. All Rights Reserved.
|
||||||
@ -78,19 +78,19 @@
|
|||||||
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||||||
27-Mar-2019
|
27-Mar-2019
|
||||||
******************************************
|
******************************************
|
||||||
-------------------------------------
|
-------------------------------------------------------------
|
||||||
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
|
||||||
-------------------------------------
|
-------------------------------------------------------------
|
||||||
1/38=1/1;
|
1/38=1/1;
|
||||||
2/12=2,17=6,18=5,40=1/2;
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||||
4//1;
|
4//1;
|
||||||
5/5=2,38=5/2;
|
5/5=2,38=5/2;
|
||||||
8/5=-1,6=4,9=120000,10=1/1,4;
|
8/5=-1,6=4,9=120000,10=3/1,4;
|
||||||
9/5=7,14=2/13;
|
9/5=7,14=2/13;
|
||||||
6/7=3/1;
|
6/7=3/1;
|
||||||
99/5=1,9=1/99;
|
99/5=1,9=1/99;
|
||||||
Leave Link 1 at Wed Mar 27 04:29:26 2019, MaxMem= 0 cpu: 0.0
|
Leave Link 1 at Wed Mar 27 20:15:45 2019, MaxMem= 0 cpu: 0.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
--
|
--
|
||||||
G2
|
G2
|
||||||
@ -116,7 +116,7 @@
|
|||||||
NQMom= 10.4000000 10.4000000
|
NQMom= 10.4000000 10.4000000
|
||||||
NMagM= 2.2175200 2.2175200
|
NMagM= 2.2175200 2.2175200
|
||||||
AtZNuc= 11.0000000 11.0000000
|
AtZNuc= 11.0000000 11.0000000
|
||||||
Leave Link 101 at Wed Mar 27 04:29:26 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 101 at Wed Mar 27 20:15:45 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
Input orientation:
|
Input orientation:
|
||||||
---------------------------------------------------------------------
|
---------------------------------------------------------------------
|
||||||
@ -141,7 +141,7 @@
|
|||||||
2 11 0 0.000000 0.000000 -1.507479
|
2 11 0 0.000000 0.000000 -1.507479
|
||||||
---------------------------------------------------------------------
|
---------------------------------------------------------------------
|
||||||
Rotational constants (GHZ): 0.0000000 4.8367086 4.8367086
|
Rotational constants (GHZ): 0.0000000 4.8367086 4.8367086
|
||||||
Leave Link 202 at Wed Mar 27 04:29:26 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 202 at Wed Mar 27 20:15:45 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
Standard basis: CC-pVTZ (5D, 7F)
|
Standard basis: CC-pVTZ (5D, 7F)
|
||||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
@ -301,7 +301,7 @@
|
|||||||
Integral buffers will be 131072 words long.
|
Integral buffers will be 131072 words long.
|
||||||
Raffenetti 2 integral format.
|
Raffenetti 2 integral format.
|
||||||
Two-electron integral symmetry is turned on.
|
Two-electron integral symmetry is turned on.
|
||||||
Leave Link 301 at Wed Mar 27 04:29:26 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 301 at Wed Mar 27 20:15:45 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
@ -309,10 +309,10 @@
|
|||||||
One-electron integral symmetry used in STVInt
|
One-electron integral symmetry used in STVInt
|
||||||
NBasis= 68 RedAO= T EigKep= 1.69D-03 NBF= 15 3 8 8 3 15 8 8
|
NBasis= 68 RedAO= T EigKep= 1.69D-03 NBF= 15 3 8 8 3 15 8 8
|
||||||
NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 8 8 3 15 8 8
|
NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 8 8 3 15 8 8
|
||||||
Leave Link 302 at Wed Mar 27 04:29:27 2019, MaxMem= 33554432 cpu: 0.1
|
Leave Link 302 at Wed Mar 27 20:15:45 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
DipDrv: MaxL=1.
|
DipDrv: MaxL=1.
|
||||||
Leave Link 303 at Wed Mar 27 04:29:27 2019, MaxMem= 33554432 cpu: 0.0
|
Leave Link 303 at Wed Mar 27 20:15:45 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||||||
@ -337,7 +337,7 @@
|
|||||||
(SGG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG)
|
(SGG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG)
|
||||||
(SGU) (SGG) (SGU)
|
(SGU) (SGG) (SGU)
|
||||||
The electronic state of the initial guess is 1-SGG.
|
The electronic state of the initial guess is 1-SGG.
|
||||||
Leave Link 401 at Wed Mar 27 04:29:27 2019, MaxMem= 33554432 cpu: 0.2
|
Leave Link 401 at Wed Mar 27 20:15:46 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
Restricted open shell SCF:
|
Restricted open shell SCF:
|
||||||
Using DIIS extrapolation, IDIIS= 1040.
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
@ -473,7 +473,7 @@
|
|||||||
KE= 3.237493536632D+02 PE=-8.222639737682D+02 EE= 1.535624729354D+02
|
KE= 3.237493536632D+02 PE=-8.222639737682D+02 EE= 1.535624729354D+02
|
||||||
Annihilation of the first spin contaminant:
|
Annihilation of the first spin contaminant:
|
||||||
S**2 before annihilation 0.0000, after 0.0000
|
S**2 before annihilation 0.0000, after 0.0000
|
||||||
Leave Link 502 at Wed Mar 27 04:29:28 2019, MaxMem= 33554432 cpu: 0.7
|
Leave Link 502 at Wed Mar 27 20:15:46 2019, MaxMem= 33554432 cpu: 0.6
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
Windowed orbitals will be sorted by symmetry type.
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
||||||
@ -488,62 +488,62 @@
|
|||||||
ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
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
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
Largest valence mixing into a core orbital is 2.40D-04
|
Largest valence mixing into a core orbital is 2.84D-05
|
||||||
Largest core mixing into a valence orbital is 7.64D-05
|
Largest core mixing into a valence orbital is 1.38D-05
|
||||||
Largest valence mixing into a core orbital is 2.40D-04
|
Largest valence mixing into a core orbital is 2.84D-05
|
||||||
Largest core mixing into a valence orbital is 7.64D-05
|
Largest core mixing into a valence orbital is 1.38D-05
|
||||||
Range of M.O.s used for correlation: 11 68
|
Range of M.O.s used for correlation: 3 68
|
||||||
NBasis= 68 NAE= 11 NBE= 11 NFC= 10 NFV= 0
|
NBasis= 68 NAE= 11 NBE= 11 NFC= 2 NFV= 0
|
||||||
NROrb= 58 NOA= 1 NOB= 1 NVA= 57 NVB= 57
|
NROrb= 66 NOA= 9 NOB= 9 NVA= 57 NVB= 57
|
||||||
|
|
||||||
**** Warning!!: The largest alpha MO coefficient is 0.10678292D+02
|
**** Warning!!: The largest alpha MO coefficient is 0.10678292D+02
|
||||||
|
|
||||||
|
|
||||||
**** Warning!!: The largest beta MO coefficient is 0.10678292D+02
|
**** Warning!!: The largest beta MO coefficient is 0.10678292D+02
|
||||||
|
|
||||||
Singles contribution to E2= -0.7931378970D-16
|
Singles contribution to E2= -0.8437997359D-16
|
||||||
Leave Link 801 at Wed Mar 27 04:29:29 2019, MaxMem= 33554432 cpu: 0.6
|
Leave Link 801 at Wed Mar 27 20:15:47 2019, MaxMem= 33554432 cpu: 0.5
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||||
Semi-Direct transformation.
|
Semi-Direct transformation.
|
||||||
ModeAB= 4 MOrb= 1 LenV= 33203205
|
ModeAB= 4 MOrb= 9 LenV= 33194573
|
||||||
LASXX= 12354 LTotXX= 12354 LenRXX= 25626
|
LASXX= 149598 LTotXX= 149598 LenRXX= 310920
|
||||||
LTotAB= 13272 MaxLAS= 100514 LenRXY= 0
|
LTotAB= 161322 MaxLAS= 1029402 LenRXY= 0
|
||||||
NonZer= 37980 LenScr= 720896 LnRSAI= 100514
|
NonZer= 460518 LenScr= 1310720 LnRSAI= 1029402
|
||||||
LnScr1= 720896 LExtra= 0 Total= 1567932
|
LnScr1= 2162688 LExtra= 0 Total= 4813730
|
||||||
MaxDsk= -1 SrtSym= T ITran= 4
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||||||
DoSDTr: NPSUse= 1
|
DoSDTr: NPSUse= 1
|
||||||
JobTyp=1 Pass 1: I= 1 to 1.
|
JobTyp=1 Pass 1: I= 1 to 9.
|
||||||
(rs|ai) integrals will be sorted in core.
|
(rs|ai) integrals will be sorted in core.
|
||||||
Complete sort for first half transformation.
|
Complete sort for first half transformation.
|
||||||
First half transformation complete.
|
First half transformation complete.
|
||||||
Complete sort for second half transformation.
|
Complete sort for second half transformation.
|
||||||
Second half transformation complete.
|
Second half transformation complete.
|
||||||
ModeAB= 4 MOrb= 1 LenV= 33203205
|
ModeAB= 4 MOrb= 9 LenV= 33194573
|
||||||
LASXX= 12354 LTotXX= 12354 LenRXX= 25124
|
LASXX= 149598 LTotXX= 149598 LenRXX= 269386
|
||||||
LTotAB= 12770 MaxLAS= 100514 LenRXY= 0
|
LTotAB= 119788 MaxLAS= 1029402 LenRXY= 0
|
||||||
NonZer= 37478 LenScr= 720896 LnRSAI= 100514
|
NonZer= 418984 LenScr= 1179648 LnRSAI= 1029402
|
||||||
LnScr1= 720896 LExtra= 0 Total= 1567430
|
LnScr1= 2162688 LExtra= 0 Total= 4641124
|
||||||
MaxDsk= -1 SrtSym= T ITran= 4
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||||||
DoSDTr: NPSUse= 1
|
DoSDTr: NPSUse= 1
|
||||||
JobTyp=2 Pass 1: I= 1 to 1.
|
JobTyp=2 Pass 1: I= 1 to 9.
|
||||||
(rs|ai) integrals will be sorted in core.
|
(rs|ai) integrals will be sorted in core.
|
||||||
Complete sort for first half transformation.
|
Complete sort for first half transformation.
|
||||||
First half transformation complete.
|
First half transformation complete.
|
||||||
Complete sort for second half transformation.
|
Complete sort for second half transformation.
|
||||||
Second half transformation complete.
|
Second half transformation complete.
|
||||||
Spin components of T(2) and E(2):
|
Spin components of T(2) and E(2):
|
||||||
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
alpha-alpha T2 = 0.7639814001D-03 E2= -0.3114507741D-02
|
||||||
alpha-beta T2 = 0.3369074483D-01 E2= -0.1919754986D-01
|
alpha-beta T2 = 0.3732376361D-01 E2= -0.3789810483D-01
|
||||||
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
beta-beta T2 = 0.7639814001D-03 E2= -0.3114507741D-02
|
||||||
ANorm= 0.1016705830D+01
|
ANorm= 0.1019240760D+01
|
||||||
E2 = -0.1919754986D-01 EUMP2 = -0.32373375741493D+03
|
E2 = -0.4412712031D-01 EUMP2 = -0.32375868698538D+03
|
||||||
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||||||
E(PUHF)= -0.32371455987D+03 E(PMP2)= -0.32373375741D+03
|
E(PUHF)= -0.32371455987D+03 E(PMP2)= -0.32375868699D+03
|
||||||
Leave Link 804 at Wed Mar 27 04:29:30 2019, MaxMem= 33554432 cpu: 1.4
|
Leave Link 804 at Wed Mar 27 20:15:49 2019, MaxMem= 33554432 cpu: 1.6
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
CIDS: MDV= 33554432.
|
CIDS: MDV= 33554432.
|
||||||
Frozen-core window: NFC= 10 NFV= 0.
|
Frozen-core window: NFC= 2 NFV= 0.
|
||||||
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||||||
Using original routines for 1st iteration, S=T.
|
Using original routines for 1st iteration, S=T.
|
||||||
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||||||
@ -558,123 +558,115 @@
|
|||||||
Iterations= 50 Convergence= 0.100D-06
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
Iteration Nr. 1
|
Iteration Nr. 1
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
MP4(R+Q)= 0.50222199D-02
|
MP4(R+Q)= 0.62387500D-02
|
||||||
Maximum subspace dimension= 5
|
Maximum subspace dimension= 5
|
||||||
Norm of the A-vectors is 7.3339030D-03 conv= 1.00D-05.
|
Norm of the A-vectors is 1.1479062D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0185718504
|
RLE energy= -0.0433060399
|
||||||
E3= -0.43754401D-02 EROMP3= -0.32373813286D+03
|
E3= -0.54021019D-02 EROMP3= -0.32376408909D+03
|
||||||
E4(SDQ)= -0.20177330D-02 ROMP4(SDQ)= -0.32374015059D+03
|
E4(SDQ)= -0.25963280D-02 ROMP4(SDQ)= -0.32376668542D+03
|
||||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
DE(Corr)= -0.18550770E-01 E(Corr)= -323.73311064
|
DE(Corr)= -0.43290472E-01 E(Corr)= -323.75785034
|
||||||
NORM(A)= 0.10155029D+01
|
NORM(A)= 0.10177266D+01
|
||||||
Iteration Nr. 2
|
Iteration Nr. 2
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
Norm of the A-vectors is 6.9357758D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 1.4808986D-01 conv= 1.00D-05.
|
||||||
RLE energy= -0.0188456321
|
RLE energy= -0.0440723063
|
||||||
DE(Corr)= -0.22783481E-01 E(CORR)= -323.73734335 Delta=-4.23D-03
|
DE(Corr)= -0.48498396E-01 E(CORR)= -323.76305826 Delta=-5.21D-03
|
||||||
NORM(A)= 0.10160976D+01
|
NORM(A)= 0.10190719D+01
|
||||||
Iteration Nr. 3
|
Iteration Nr. 3
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
Norm of the A-vectors is 6.7210389D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 1.3206484D-01 conv= 1.00D-05.
|
||||||
RLE energy= -0.0207528185
|
RLE energy= -0.0468696531
|
||||||
DE(Corr)= -0.22932127E-01 E(CORR)= -323.73749199 Delta=-1.49D-04
|
DE(Corr)= -0.48926675E-01 E(CORR)= -323.76348654 Delta=-4.28D-04
|
||||||
NORM(A)= 0.10207568D+01
|
NORM(A)= 0.10246376D+01
|
||||||
Iteration Nr. 4
|
Iteration Nr. 4
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
Norm of the A-vectors is 5.2835795D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 9.6867538D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0746611342
|
RLE energy= -0.0528338490
|
||||||
DE(Corr)= -0.23897312E-01 E(CORR)= -323.73845718 Delta=-9.65D-04
|
DE(Corr)= -0.50194140E-01 E(CORR)= -323.76475401 Delta=-1.27D-03
|
||||||
NORM(A)= 0.14823595D+01
|
NORM(A)= 0.10429195D+01
|
||||||
Iteration Nr. 5
|
Iteration Nr. 5
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
Norm of the A-vectors is 4.7852453D-01 conv= 1.00D-05.
|
Norm of the A-vectors is 1.1054815D-02 conv= 1.00D-05.
|
||||||
RLE energy= -0.0335219913
|
RLE energy= -0.0541062364
|
||||||
DE(Corr)= -0.45834287E-01 E(CORR)= -323.76039415 Delta=-2.19D-02
|
DE(Corr)= -0.53194261E-01 E(CORR)= -323.76775413 Delta=-3.00D-03
|
||||||
NORM(A)= 0.10775298D+01
|
NORM(A)= 0.10478716D+01
|
||||||
Iteration Nr. 6
|
Iteration Nr. 6
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
Norm of the A-vectors is 5.3118759D-02 conv= 1.00D-05.
|
Norm of the A-vectors is 8.0620512D-03 conv= 1.00D-05.
|
||||||
RLE energy= -0.0264894888
|
RLE energy= -0.0535251593
|
||||||
DE(Corr)= -0.30378851E-01 E(CORR)= -323.74493872 Delta= 1.55D-02
|
DE(Corr)= -0.53817155E-01 E(CORR)= -323.76837702 Delta=-6.23D-04
|
||||||
NORM(A)= 0.10411836D+01
|
NORM(A)= 0.10457037D+01
|
||||||
Iteration Nr. 7
|
Iteration Nr. 7
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
Norm of the A-vectors is 7.1001472D-03 conv= 1.00D-05.
|
Norm of the A-vectors is 7.7241754D-04 conv= 1.00D-05.
|
||||||
RLE energy= -0.0270692100
|
RLE energy= -0.0535628795
|
||||||
DE(Corr)= -0.26907159E-01 E(CORR)= -323.74146702 Delta= 3.47D-03
|
DE(Corr)= -0.53541797E-01 E(CORR)= -323.76810166 Delta= 2.75D-04
|
||||||
NORM(A)= 0.10438538D+01
|
NORM(A)= 0.10458836D+01
|
||||||
Iteration Nr. 8
|
Iteration Nr. 8
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
Norm of the A-vectors is 2.0950893D-03 conv= 1.00D-05.
|
Norm of the A-vectors is 2.2018901D-04 conv= 1.00D-05.
|
||||||
RLE energy= -0.0273356396
|
RLE energy= -0.0535588640
|
||||||
DE(Corr)= -0.27185671E-01 E(CORR)= -323.74174554 Delta=-2.79D-04
|
DE(Corr)= -0.53559123E-01 E(CORR)= -323.76811899 Delta=-1.73D-05
|
||||||
NORM(A)= 0.10451519D+01
|
NORM(A)= 0.10458805D+01
|
||||||
Iteration Nr. 9
|
Iteration Nr. 9
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
Norm of the A-vectors is 4.2584472D-04 conv= 1.00D-05.
|
Norm of the A-vectors is 8.4688630D-05 conv= 1.00D-05.
|
||||||
RLE energy= -0.0273232690
|
RLE energy= -0.0535573295
|
||||||
DE(Corr)= -0.27311476E-01 E(CORR)= -323.74187134 Delta=-1.26D-04
|
DE(Corr)= -0.53558215E-01 E(CORR)= -323.76811808 Delta= 9.09D-07
|
||||||
NORM(A)= 0.10450951D+01
|
NORM(A)= 0.10458746D+01
|
||||||
Iteration Nr. 10
|
Iteration Nr. 10
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
Norm of the A-vectors is 3.0605207D-04 conv= 1.00D-05.
|
Norm of the A-vectors is 3.2675287D-05 conv= 1.00D-05.
|
||||||
RLE energy= -0.0272886269
|
RLE energy= -0.0535574576
|
||||||
DE(Corr)= -0.27304927E-01 E(CORR)= -323.74186479 Delta= 6.55D-06
|
DE(Corr)= -0.53557495E-01 E(CORR)= -323.76811736 Delta= 7.20D-07
|
||||||
NORM(A)= 0.10449323D+01
|
NORM(A)= 0.10458743D+01
|
||||||
Iteration Nr. 11
|
Iteration Nr. 11
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
Norm of the A-vectors is 1.9217319D-05 conv= 1.00D-05.
|
Norm of the A-vectors is 1.0935670D-05 conv= 1.00D-05.
|
||||||
RLE energy= -0.0272891309
|
RLE energy= -0.0535573584
|
||||||
DE(Corr)= -0.27288845E-01 E(CORR)= -323.74184871 Delta= 1.61D-05
|
DE(Corr)= -0.53557397E-01 E(CORR)= -323.76811726 Delta= 9.72D-08
|
||||||
NORM(A)= 0.10449349D+01
|
NORM(A)= 0.10458740D+01
|
||||||
Iteration Nr. 12
|
Iteration Nr. 12
|
||||||
**********************
|
**********************
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
NAB= 81 NAA= 36 NBB= 36.
|
||||||
Norm of the A-vectors is 7.8529189D-06 conv= 1.00D-05.
|
Norm of the A-vectors is 4.7086386D-06 conv= 1.00D-05.
|
||||||
RLE energy= -0.0272889777
|
RLE energy= -0.0535574137
|
||||||
DE(Corr)= -0.27289015E-01 E(CORR)= -323.74184888 Delta=-1.70D-07
|
DE(Corr)= -0.53557398E-01 E(CORR)= -323.76811726 Delta=-1.73D-10
|
||||||
NORM(A)= 0.10449343D+01
|
NORM(A)= 0.10458742D+01
|
||||||
Iteration Nr. 13
|
CI/CC converged in 12 iterations to DelEn=-1.73D-10 Conv= 1.00D-07 ErrA1= 4.71D-06 Conv= 1.00D-05
|
||||||
**********************
|
Largest amplitude= 9.63D-02
|
||||||
DD1Dir will call FoFMem 1 times, MxPair= 2
|
Time for triples= 83.23 seconds.
|
||||||
NAB= 1 NAA= 0 NBB= 0.
|
T4(CCSD)= -0.10128206D-02
|
||||||
Norm of the A-vectors is 2.4860663D-06 conv= 1.00D-05.
|
T5(CCSD)= 0.46624850D-04
|
||||||
RLE energy= -0.0272889944
|
CCSD(T)= -0.32376908346D+03
|
||||||
DE(Corr)= -0.27288989E-01 E(CORR)= -323.74184885 Delta= 2.62D-08
|
|
||||||
NORM(A)= 0.10449344D+01
|
|
||||||
CI/CC converged in 13 iterations to DelEn= 2.62D-08 Conv= 1.00D-07 ErrA1= 2.49D-06 Conv= 1.00D-05
|
|
||||||
Largest amplitude= 9.84D-02
|
|
||||||
Time for triples= 0.00 seconds.
|
|
||||||
T4(CCSD)= 0.00000000D+00
|
|
||||||
T5(CCSD)= 0.00000000D+00
|
|
||||||
CCSD(T)= -0.32374184885D+03
|
|
||||||
Discarding MO integrals.
|
Discarding MO integrals.
|
||||||
Leave Link 913 at Wed Mar 27 04:29:39 2019, MaxMem= 33554432 cpu: 2.3
|
Leave Link 913 at Wed Mar 27 20:29:31 2019, MaxMem= 33554432 cpu: 92.4
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||||
|
|
||||||
@ -3464,25 +3456,18 @@
|
|||||||
---------------------------------------------------------------------------------
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
No NMR shielding tensors so no spin-rotation constants.
|
No NMR shielding tensors so no spin-rotation constants.
|
||||||
Leave Link 601 at Wed Mar 27 04:29:39 2019, MaxMem= 33554432 cpu: 0.2
|
Leave Link 601 at Wed Mar 27 20:29:31 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Na2\LOOS\27-Mar-2019\0\\#
|
1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\Na2\LOOS\27-Mar-2019\0\\
|
||||||
p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Na\Na,1,3.0149584\\Versi
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0,1
|
||||||
on=ES64L-G09RevD.01\State=1-SGG\HF=-323.7145599\MP2=-323.7337574\MP3=-
|
\Na\Na,1,3.0149584\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-323.71455
|
||||||
323.7381329\PUHF=-323.7145599\PMP2-0=-323.7337574\MP4SDQ=-323.7401506\
|
99\MP2=-323.758687\MP3=-323.7640891\PUHF=-323.7145599\PMP2-0=-323.7586
|
||||||
CCSD=-323.7418489\CCSD(T)=-323.7418489\RMSD=8.720e-09\PG=D*H [C*(Na1.N
|
87\MP4SDQ=-323.7666854\CCSD=-323.7681173\CCSD(T)=-323.7690835\RMSD=8.7
|
||||||
a1)]\\@
|
20e-09\PG=D*H [C*(Na1.Na1)]\\@
|
||||||
|
|
||||||
|
|
||||||
IT WAS A GAME, A VERY INTERESTING GAME ONE COULD
|
THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD
|
||||||
PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS,
|
FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE
|
||||||
ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN
|
Job cpu time: 0 days 0 hours 1 minutes 36.1 seconds.
|
||||||
THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO
|
File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||||||
FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS
|
Normal termination of Gaussian 09 at Wed Mar 27 20:29:32 2019.
|
||||||
TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE
|
|
||||||
PHYSICIST TO DO SECOND-RATE WORK.
|
|
||||||
P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS
|
|
||||||
DIRECTIONS IN PHYSICS, 1978, P. 7
|
|
||||||
Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds.
|
|
||||||
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
||||||
Normal termination of Gaussian 09 at Wed Mar 27 04:29:39 2019.
|
|
||||||
|
File diff suppressed because it is too large
Load Diff
Loading…
Reference in New Issue
Block a user