diff --git a/G09/Mixed_core/Molecules/vdz/BeH.out b/G09/Mixed_core/Molecules/vdz/BeH.out index d840d94..e70515e 100644 --- a/G09/Mixed_core/Molecules/vdz/BeH.out +++ b/G09/Mixed_core/Molecules/vdz/BeH.out @@ -2,8 +2,8 @@ Input=BeH.inp Output=BeH.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39782.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39783. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2530.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2531. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +76,21 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 25-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; 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; 4//1; 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; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Mon Mar 25 23:37:52 2019, MaxMem= 0 cpu: 0.1 + Leave Link 1 at Wed Mar 27 13:02:49 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -116,7 +116,7 @@ NQMom= 5.2880000 0.0000000 NMagM= -1.1779000 2.7928460 AtZNuc= 4.0000000 1.0000000 - Leave Link 101 at Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 101 at Wed Mar 27 13:02:49 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -141,7 +141,7 @@ 2 1 0 0.000000 0.000000 -1.075046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835 - Leave Link 202 at Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Mar 27 13:02:49 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -199,17 +199,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Wed Mar 27 13:02:49 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 7.47D-02 NBF= 10 1 4 4 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 - Leave Link 302 at Mon Mar 25 23:37:54 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Mar 27 13:02:50 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Mar 25 23:37:55 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Mar 27 13:02:50 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. @@ -227,7 +227,7 @@ Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) The electronic state of the initial guess is 2-SG. - Leave Link 401 at Mon Mar 25 23:37:55 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 401 at Wed Mar 27 13:02:50 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -403,7 +403,7 @@ KE= 1.514339738119D+01 PE=-3.791940321666D+01 EE= 6.051406806323D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Mon Mar 25 23:37:56 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 502 at Wed Mar 27 13:02:50 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 @@ -415,59 +415,51 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 2.62D-04 - Largest core mixing into a valence orbital is 8.84D-05 - Largest valence mixing into a core orbital is 2.87D-04 - Largest core mixing into a valence orbital is 7.81D-05 - Range of M.O.s used for correlation: 2 19 - NBasis= 19 NAE= 3 NBE= 2 NFC= 1 NFV= 0 - NROrb= 18 NOA= 2 NOB= 1 NVA= 16 NVB= 17 - Singles contribution to E2= -0.1402127199D-03 - Leave Link 801 at Mon Mar 25 23:37:57 2019, MaxMem= 33554432 cpu: 0.2 + Range of M.O.s used for correlation: 1 19 + NBasis= 19 NAE= 3 NBE= 2 NFC= 0 NFV= 0 + NROrb= 19 NOA= 3 NOB= 2 NVA= 16 NVB= 17 + Singles contribution to E2= -0.1433618062D-03 + Leave Link 801 at Wed Mar 27 13:02:51 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 2 MOrb= 2 LenV= 33383804 - LASXX= 1396 LTotXX= 1396 LenRXX= 1396 - LTotAB= 1812 MaxLAS= 7560 LenRXY= 7560 - NonZer= 8424 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 729852 + ModeAB= 2 MOrb= 3 LenV= 33383479 + LASXX= 2436 LTotXX= 2436 LenRXX= 2436 + LTotAB= 3186 MaxLAS= 11970 LenRXY= 11970 + NonZer= 13338 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 735302 MaxDsk= -1 SrtSym= F ITran= 4 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. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 2 MOrb= 1 LenV= 33383804 - LASXX= 729 LTotXX= 729 LenRXX= 3780 - LTotAB= 720 MaxLAS= 3780 LenRXY= 720 - NonZer= 4212 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 725396 + ModeAB= 2 MOrb= 2 LenV= 33383479 + LASXX= 1709 LTotXX= 1709 LenRXX= 7980 + LTotAB= 1489 MaxLAS= 7980 LenRXY= 1489 + NonZer= 8892 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 730365 MaxDsk= -1 SrtSym= F ITran= 4 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. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.7708596037D-03 E2= -0.1191880949D-02 - alpha-beta T2 = 0.1255859626D-01 E2= -0.2634043808D-01 - beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 - ANorm= 0.1006721678D+01 - E2 = -0.2767253175D-01 EUMP2 = -0.15177113584668D+02 + alpha-alpha T2 = 0.7862374596D-03 E2= -0.1288267651D-02 + alpha-beta T2 = 0.1264753068D-01 E2= -0.2698234863D-01 + beta-beta T2 = 0.6472537815D-05 E2= -0.4246008693D-04 + ANorm= 0.1006776995D+01 + E2 = -0.2845643817D-01 EUMP2 = -0.15177897491088D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 - E(PUHF)= -0.15149441053D+02 E(PMP2)= -0.15177113585D+02 - Leave Link 804 at Mon Mar 25 23:37:57 2019, MaxMem= 33554432 cpu: 0.2 + E(PUHF)= -0.15149441053D+02 E(PMP2)= -0.15177897491D+02 + Leave Link 804 at Wed Mar 27 13:02:51 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. - Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. @@ -482,115 +474,107 @@ Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - MP4(R+Q)= 0.77803956D-02 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + MP4(R+Q)= 0.78001837D-02 Maximum subspace dimension= 5 - Norm of the A-vectors is 3.2552119D-03 conv= 1.00D-05. - RLE energy= -0.0273110292 - E3= -0.74101610D-02 EROMP3= -0.15184523746D+02 - E4(SDQ)= -0.20777382D-02 ROMP4(SDQ)= -0.15186601484D+02 + Norm of the A-vectors is 3.3432480D-03 conv= 1.00D-05. + RLE energy= -0.0280886201 + E3= -0.74236735D-02 EROMP3= -0.15185321165D+02 + E4(SDQ)= -0.20662257D-02 ROMP4(SDQ)= -0.15187387390D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.27306091E-01 E(Corr)= -15.176747144 - NORM(A)= 0.10065115D+01 + DE(Corr)= -0.28083652E-01 E(Corr)= -15.177524705 + NORM(A)= 0.10065638D+01 Iteration Nr. 2 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 6.1037024D-02 conv= 1.00D-05. - RLE energy= -0.0279024170 - DE(Corr)= -0.34622584E-01 E(CORR)= -15.184063637 Delta=-7.32D-03 - NORM(A)= 0.10068282D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 6.2483049D-02 conv= 1.00D-05. + RLE energy= -0.0286591097 + DE(Corr)= -0.35412781E-01 E(CORR)= -15.184853834 Delta=-7.33D-03 + NORM(A)= 0.10068678D+01 Iteration Nr. 3 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 5.8109329D-02 conv= 1.00D-05. - RLE energy= -0.0294520485 - DE(Corr)= -0.34801278E-01 E(CORR)= -15.184242331 Delta=-1.79D-04 - NORM(A)= 0.10077943D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 5.9497616D-02 conv= 1.00D-05. + RLE energy= -0.0305884532 + DE(Corr)= -0.35584313E-01 E(CORR)= -15.185025366 Delta=-1.72D-04 + NORM(A)= 0.10080693D+01 Iteration Nr. 4 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 4.9780918D-02 conv= 1.00D-05. - RLE energy= 0.0069383008 - DE(Corr)= -0.35322257E-01 E(CORR)= -15.184763310 Delta=-5.21D-04 - NORM(A)= 0.10191858D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 4.8963460D-02 conv= 1.00D-05. + RLE energy= -0.0533021354 + DE(Corr)= -0.36223544E-01 E(CORR)= -15.185664596 Delta=-6.39D-04 + NORM(A)= 0.10374731D+01 Iteration Nr. 5 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 2.3936179D-01 conv= 1.00D-05. - RLE energy= -0.0341299735 - DE(Corr)= -0.22025658E-01 E(CORR)= -15.171466710 Delta= 1.33D-02 - NORM(A)= 0.10122214D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 8.2589113D-02 conv= 1.00D-05. + RLE energy= -0.0477325780 + DE(Corr)= -0.43714716E-01 E(CORR)= -15.193155769 Delta=-7.49D-03 + NORM(A)= 0.10278081D+01 Iteration Nr. 6 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 2.2728216D-02 conv= 1.00D-05. - RLE energy= -0.0385590819 - DE(Corr)= -0.37035711E-01 E(CORR)= -15.186476764 Delta=-1.50D-02 - NORM(A)= 0.10167070D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 4.9205831D-02 conv= 1.00D-05. + RLE energy= -0.0390654704 + DE(Corr)= -0.41919234E-01 E(CORR)= -15.191360287 Delta= 1.80D-03 + NORM(A)= 0.10161362D+01 Iteration Nr. 7 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 1.5177785D-03 conv= 1.00D-05. - RLE energy= -0.0383885203 - DE(Corr)= -0.38465730E-01 E(CORR)= -15.187906783 Delta=-1.43D-03 - NORM(A)= 0.10163320D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 7.8306368D-04 conv= 1.00D-05. + RLE energy= -0.0392775127 + DE(Corr)= -0.39117830E-01 E(CORR)= -15.188558883 Delta= 2.80D-03 + NORM(A)= 0.10165852D+01 Iteration Nr. 8 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 1.4877874D-04 conv= 1.00D-05. - RLE energy= -0.0384020899 - DE(Corr)= -0.38388132E-01 E(CORR)= -15.187829185 Delta= 7.76D-05 - NORM(A)= 0.10163602D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 8.8013854D-04 conv= 1.00D-05. + RLE energy= -0.0391396039 + DE(Corr)= -0.39213119E-01 E(CORR)= -15.188654172 Delta=-9.53D-05 + NORM(A)= 0.10162964D+01 Iteration Nr. 9 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 1.1464251D-04 conv= 1.00D-05. - RLE energy= -0.0383837773 - DE(Corr)= -0.38394747E-01 E(CORR)= -15.187835800 Delta=-6.61D-06 - NORM(A)= 0.10163202D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.6886450D-04 conv= 1.00D-05. + RLE energy= -0.0391608049 + DE(Corr)= -0.39151348E-01 E(CORR)= -15.188592401 Delta= 6.18D-05 + NORM(A)= 0.10163407D+01 Iteration Nr. 10 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 4.5439703D-05 conv= 1.00D-05. - RLE energy= -0.0383884057 - DE(Corr)= -0.38386372E-01 E(CORR)= -15.187827424 Delta= 8.38D-06 - NORM(A)= 0.10163292D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.4138364D-05 conv= 1.00D-05. + RLE energy= -0.0391606196 + DE(Corr)= -0.39160697E-01 E(CORR)= -15.188601750 Delta=-9.35D-06 + NORM(A)= 0.10163403D+01 Iteration Nr. 11 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 3.4597493D-06 conv= 1.00D-05. - RLE energy= -0.0383884389 - DE(Corr)= -0.38388413E-01 E(CORR)= -15.187829466 Delta=-2.04D-06 - NORM(A)= 0.10163293D+01 - Iteration Nr. 12 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 9.0142800D-07 conv= 1.00D-05. - RLE energy= -0.0383884341 - 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 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 3.0307670D-06 conv= 1.00D-05. + RLE energy= -0.0391606692 + DE(Corr)= -0.39160645E-01 E(CORR)= -15.188601698 Delta= 5.18D-08 + NORM(A)= 0.10163404D+01 + 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 + Time for triples= 1.43 seconds. + T4(CCSD)= -0.41764780D-03 + T5(CCSD)= -0.40713747D-05 + CCSD(T)= -0.15189023417D+02 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) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -971,23 +955,21 @@ --------------------------------------------------------------------------------- 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) - 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Be1H1(2)\LOOS\25-Mar-201 - 9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34380733\ - \Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1494411\MP2=-15.1771136\MP - 3=-15.1845237\PUHF=-15.1494411\PMP2-0=-15.1771136\MP4SDQ=-15.1866015\C - CSD=-15.1878295\CCSD(T)=-15.1882378\RMSD=1.266e-10\PG=C*V [C*(H1Be1)]\ - \@ + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Be1H1(2)\LOOS\27-Mar-20 + 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G + 2\\0,2\Be\H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1 + 494411\MP2=-15.1778975\MP3=-15.1853212\PUHF=-15.1494411\PMP2-0=-15.177 + 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. - -- HERODOTUS - IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; - TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. - -- HORACE - THE BIGGER THEY COME, THE HARDER THEY FALL. - -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 - Job cpu time: 0 days 0 hours 0 minutes 3.6 seconds. - 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. + THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; + MORE BEAUTIFUL THAN IT IS USEFUL; + IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. + + -- THOREAU + Job cpu time: 0 days 0 hours 0 minutes 4.7 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:02:59 2019. diff --git a/G09/Mixed_core/Molecules/vdz/Li2.out b/G09/Mixed_core/Molecules/vdz/Li2.out index b4c56d6..d964e9e 100644 --- a/G09/Mixed_core/Molecules/vdz/Li2.out +++ b/G09/Mixed_core/Molecules/vdz/Li2.out @@ -2,8 +2,8 @@ Input=Li2.inp Output=Li2.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39960.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39961. + /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= 2776. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +76,21 @@ ****************************************** 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; 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; 4//1; 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; 6/7=3/1; 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) -- G2 @@ -116,7 +116,7 @@ NQMom= -4.0100000 -4.0100000 NMagM= 3.2564240 3.2564240 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) Input orientation: --------------------------------------------------------------------- @@ -141,7 +141,7 @@ 2 3 0 0.000000 0.000000 -1.360640 --------------------------------------------------------------------- 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) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -223,7 +223,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. 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) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -231,10 +231,10 @@ One-electron integral symmetry used in STVInt 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 - 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) 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) 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. @@ -254,7 +254,7 @@ (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) 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) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -390,7 +390,7 @@ KE= 1.492427837502D+01 PE=-3.801060538843D+01 EE= 6.466375538696D+00 Annihilation of the first spin contaminant: 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) Windowed orbitals will be sorted by symmetry type. 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 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 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 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 3.93D-04 - Largest core mixing into a valence orbital is 2.72D-04 - 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 + Range of M.O.s used for correlation: 1 28 + NBasis= 28 NAE= 3 NBE= 3 NFC= 0 NFV= 0 + NROrb= 28 NOA= 3 NOB= 3 NVA= 25 NVB= 25 + Singles contribution to E2= -0.1514618745D-17 + Leave Link 801 at Wed Mar 27 13:43:55 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 4 MOrb= 1 LenV= 33371148 - LASXX= 1104 LTotXX= 1104 LenRXX= 2406 - LTotAB= 1302 MaxLAS= 7332 LenRXY= 0 - NonZer= 3510 LenScr= 720896 LnRSAI= 7332 - LnScr1= 720896 LExtra= 0 Total= 1451530 + ModeAB= 4 MOrb= 3 LenV= 33370222 + LASXX= 4079 LTotXX= 4079 LenRXX= 8931 + LTotAB= 4852 MaxLAS= 23688 LenRXY= 0 + NonZer= 13010 LenScr= 720896 LnRSAI= 23688 + LnScr1= 720896 LExtra= 0 Total= 1474411 MaxDsk= -1 SrtSym= T ITran= 4 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. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 4 MOrb= 1 LenV= 33371148 - LASXX= 1104 LTotXX= 1104 LenRXX= 2296 - LTotAB= 1192 MaxLAS= 7332 LenRXY= 0 - NonZer= 3400 LenScr= 720896 LnRSAI= 7332 - LnScr1= 720896 LExtra= 0 Total= 1451420 + ModeAB= 4 MOrb= 3 LenV= 33370222 + LASXX= 4079 LTotXX= 4079 LenRXX= 7828 + LTotAB= 3749 MaxLAS= 23688 LenRXY= 0 + NonZer= 11907 LenScr= 720896 LnRSAI= 23688 + LnScr1= 720896 LExtra= 0 Total= 1473308 MaxDsk= -1 SrtSym= T ITran= 4 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. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 - alpha-beta T2 = 0.3216344543D-01 E2= -0.1911424679D-01 - beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 - ANorm= 0.1015954450D+01 - E2 = -0.1911424679D-01 EUMP2 = -0.14888935229670D+02 + alpha-alpha T2 = 0.1519695511D-04 E2= -0.5014097942D-04 + alpha-beta T2 = 0.3234979552D-01 E2= -0.1985688837D-01 + beta-beta T2 = 0.1519695511D-04 E2= -0.5014097942D-04 + ANorm= 0.1016061115D+01 + E2 = -0.1995717033D-01 EUMP2 = -0.14889778153208D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.14869820983D+02 E(PMP2)= -0.14888935230D+02 - Leave Link 804 at Tue Mar 26 00:00:07 2019, MaxMem= 33554432 cpu: 0.1 + E(PUHF)= -0.14869820983D+02 E(PMP2)= -0.14889778153D+02 + 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) CIDS: MDV= 33554432. - Frozen-core window: NFC= 2 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. @@ -469,136 +461,136 @@ Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - MP4(R+Q)= 0.71491439D-02 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + MP4(R+Q)= 0.71508093D-02 Maximum subspace dimension= 5 - Norm of the A-vectors is 6.6080396D-03 conv= 1.00D-05. - RLE energy= -0.0185186240 - E3= -0.65343638D-02 EROMP3= -0.14895469593D+02 - E4(SDQ)= -0.27975903D-02 ROMP4(SDQ)= -0.14898267184D+02 + Norm of the A-vectors is 7.0144595D-03 conv= 1.00D-05. + RLE energy= -0.0193426409 + E3= -0.65167558D-02 EROMP3= -0.14896294909D+02 + E4(SDQ)= -0.27621186D-02 ROMP4(SDQ)= -0.14899057028D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.18499467E-01 E(Corr)= -14.888320450 - NORM(A)= 0.10148852D+01 + DE(Corr)= -0.19323117E-01 E(Corr)= -14.889144100 + NORM(A)= 0.10149629D+01 Iteration Nr. 2 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 7.7986649D-02 conv= 1.00D-05. - RLE energy= -0.0190412261 - DE(Corr)= -0.24845938E-01 E(CORR)= -14.894666921 Delta=-6.35D-03 - NORM(A)= 0.10158296D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 8.1610454D-02 conv= 1.00D-05. + RLE energy= -0.0198783486 + DE(Corr)= -0.25648706E-01 E(CORR)= -14.895469688 Delta=-6.33D-03 + NORM(A)= 0.10159275D+01 Iteration Nr. 3 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 7.4940795D-02 conv= 1.00D-05. - RLE energy= -0.0206087892 - DE(Corr)= -0.25085560E-01 E(CORR)= -14.894906542 Delta=-2.40D-04 - NORM(A)= 0.10190752D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 7.8090054D-02 conv= 1.00D-05. + RLE energy= -0.0222663822 + DE(Corr)= -0.25893101E-01 E(CORR)= -14.895714084 Delta=-2.44D-04 + NORM(A)= 0.10210066D+01 Iteration Nr. 4 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 6.5354868D-02 conv= 1.00D-05. - RLE energy= 0.0353304174 - DE(Corr)= -0.25867596E-01 E(CORR)= -14.895688579 Delta=-7.82D-04 - NORM(A)= 0.11688686D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 6.2975897D-02 conv= 1.00D-05. + RLE energy= -0.0447338430 + DE(Corr)= -0.27064612E-01 E(CORR)= -14.896885595 Delta=-1.17D-03 + NORM(A)= 0.11163722D+01 Iteration Nr. 5 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 3.2671571D-01 conv= 1.00D-05. - RLE energy= -0.0206672004 - DE(Corr)= 0.81961391E-02 E(CORR)= -14.861624844 Delta= 3.41D-02 - NORM(A)= 0.10195397D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 9.7786536D-02 conv= 1.00D-05. + RLE energy= -0.0505171447 + DE(Corr)= -0.37256282E-01 E(CORR)= -14.907077264 Delta=-1.02D-02 + NORM(A)= 0.11524704D+01 Iteration Nr. 6 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 6.4514909D-02 conv= 1.00D-05. - RLE energy= -0.0339787783 - DE(Corr)= -0.25961526E-01 E(CORR)= -14.895782509 Delta=-3.42D-02 - NORM(A)= 0.10664931D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.4251387D-01 conv= 1.00D-05. + RLE energy= -0.0306931609 + DE(Corr)= -0.39533594E-01 E(CORR)= -14.909354577 Delta=-2.28D-03 + NORM(A)= 0.10471763D+01 Iteration Nr. 7 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 2.4264942D-02 conv= 1.00D-05. - RLE energy= -0.0316900423 - DE(Corr)= -0.32336152E-01 E(CORR)= -14.902157135 Delta=-6.37D-03 - NORM(A)= 0.10551464D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 6.2765711D-03 conv= 1.00D-05. + RLE energy= -0.0324682907 + DE(Corr)= -0.31132942E-01 E(CORR)= -14.900953925 Delta= 8.40D-03 + NORM(A)= 0.10548947D+01 Iteration Nr. 8 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 6.6803223D-03 conv= 1.00D-05. - RLE energy= -0.0308306948 - DE(Corr)= -0.31232490E-01 E(CORR)= -14.901053473 Delta= 1.10D-03 - NORM(A)= 0.10512816D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 6.8951365D-03 conv= 1.00D-05. + RLE energy= -0.0316480591 + DE(Corr)= -0.31982708E-01 E(CORR)= -14.901803691 Delta=-8.50D-04 + NORM(A)= 0.10513169D+01 Iteration Nr. 9 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 3.6422387D-04 conv= 1.00D-05. - RLE energy= -0.0309035270 - DE(Corr)= -0.30822954E-01 E(CORR)= -14.900643937 Delta= 4.10D-04 - NORM(A)= 0.10515708D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 7.7223495D-04 conv= 1.00D-05. + RLE energy= -0.0315538306 + DE(Corr)= -0.31598800E-01 E(CORR)= -14.901419783 Delta= 3.84D-04 + NORM(A)= 0.10509028D+01 Iteration Nr. 10 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 6.8772988D-04 conv= 1.00D-05. - RLE energy= -0.0308123817 - DE(Corr)= -0.30856842E-01 E(CORR)= -14.900677824 Delta=-3.39D-05 - NORM(A)= 0.10511576D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.3846768D-04 conv= 1.00D-05. + RLE energy= -0.0315484907 + DE(Corr)= -0.31552018E-01 E(CORR)= -14.901373001 Delta= 4.68D-05 + NORM(A)= 0.10508785D+01 Iteration Nr. 11 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 3.4965628D-05 conv= 1.00D-05. - RLE energy= -0.0308119395 - DE(Corr)= -0.30812557E-01 E(CORR)= -14.900633540 Delta= 4.43D-05 - NORM(A)= 0.10511541D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 4.2153768D-05 conv= 1.00D-05. + RLE energy= -0.0315493986 + DE(Corr)= -0.31549221E-01 E(CORR)= -14.901370204 Delta= 2.80D-06 + NORM(A)= 0.10508814D+01 Iteration Nr. 12 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 1.2169422D-05 conv= 1.00D-05. - RLE energy= -0.0308123011 - DE(Corr)= -0.30812118E-01 E(CORR)= -14.900633101 Delta= 4.39D-07 - NORM(A)= 0.10511563D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.2696484D-05 conv= 1.00D-05. + RLE energy= -0.0315502156 + DE(Corr)= -0.31549794E-01 E(CORR)= -14.901370777 Delta=-5.73D-07 + NORM(A)= 0.10508844D+01 Iteration Nr. 13 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 2.9935930D-06 conv= 1.00D-05. - RLE energy= -0.0308124134 - DE(Corr)= -0.30812354E-01 E(CORR)= -14.900633337 Delta=-2.36D-07 - NORM(A)= 0.10511567D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 4.9400556D-06 conv= 1.00D-05. + RLE energy= -0.0315501191 + DE(Corr)= -0.31550151E-01 E(CORR)= -14.901371134 Delta=-3.57D-07 + NORM(A)= 0.10508841D+01 Iteration Nr. 14 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 9.9231237D-07 conv= 1.00D-05. - RLE energy= -0.0308123485 - DE(Corr)= -0.30812395E-01 E(CORR)= -14.900633378 Delta=-4.09D-08 - NORM(A)= 0.10511564D+01 - CI/CC converged in 14 iterations to DelEn=-4.09D-08 Conv= 1.00D-07 ErrA1= 9.92D-07 Conv= 1.00D-05 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.9668471D-06 conv= 1.00D-05. + RLE energy= -0.0315501405 + DE(Corr)= -0.31550132E-01 E(CORR)= -14.901371115 Delta= 1.88D-08 + NORM(A)= 0.10508842D+01 + 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: *********************** Spin Case I J A B Value - ABAB 3 3 6 6 -0.117612D+00 - ABAB 3 3 5 5 -0.117612D+00 - Largest amplitude= 1.18D-01 - Time for triples= 0.00 seconds. - T4(CCSD)= 0.00000000D+00 - T5(CCSD)= 0.00000000D+00 - CCSD(T)= -0.14900633378D+02 + ABAB 3 3 6 6 -0.117115D+00 + ABAB 3 3 5 5 -0.117115D+00 + Largest amplitude= 1.17D-01 + Time for triples= 4.64 seconds. + T4(CCSD)= -0.54591327D-04 + T5(CCSD)= -0.55206098D-06 + CCSD(T)= -0.14901426259D+02 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) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -1250,24 +1242,18 @@ --------------------------------------------------------------------------------- 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) - 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Li2\LOOS\26-Mar-2019\0\\ - #p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\Li,1,2.72127987\\Ver - sion=ES64L-G09RevD.01\State=1-SGG\HF=-14.869821\MP2=-14.8889352\MP3=-1 - 4.8954696\PUHF=-14.869821\PMP2-0=-14.8889352\MP4SDQ=-14.8982672\CCSD=- - 14.9006334\CCSD(T)=-14.9006334\RMSD=2.309e-09\PG=D*H [C*(Li1.Li1)]\\@ + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Li2\LOOS\27-Mar-2019\0\ + \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0, + 1\Li\Li,1,2.72127987\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-14.8698 + 21\MP2=-14.8897782\MP3=-14.8962949\PUHF=-14.869821\PMP2-0=-14.8897782\ + 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, - WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... - AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, - 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. + FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... + MAUDE BY TENNYSON + Job cpu time: 0 days 0 hours 0 minutes 9.2 seconds. 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. diff --git a/G09/Mixed_core/Molecules/vdz/LiF.out b/G09/Mixed_core/Molecules/vdz/LiF.out index 9050ecd..1a8b6c7 100644 --- a/G09/Mixed_core/Molecules/vdz/LiF.out +++ b/G09/Mixed_core/Molecules/vdz/LiF.out @@ -2,8 +2,8 @@ Input=LiF.inp Output=LiF.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39962.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39963. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "./Gau-27128.inp" -scrdir="./" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 27129. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +76,21 @@ ****************************************** 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; 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; 4//1; 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; 6/7=3/1; 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) -- G2 @@ -116,7 +116,7 @@ NQMom= -4.0100000 0.0000000 NMagM= 3.2564240 2.6288670 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) Input orientation: --------------------------------------------------------------------- @@ -141,7 +141,7 @@ 2 9 0 0.000000 0.000000 0.390899 --------------------------------------------------------------------- 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) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -216,17 +216,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. 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) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 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 - 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) 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) 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. @@ -245,7 +245,7 @@ (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) 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) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -394,7 +394,7 @@ KE= 1.069301505846D+02 PE=-2.763981175913D+02 EE= 5.338506944722D+01 Annihilation of the first spin contaminant: 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) Windowed orbitals will be sorted by symmetry type. 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 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 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 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 5.73D-04 - Largest core mixing into a valence orbital is 2.30D-04 - 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 + Range of M.O.s used for correlation: 2 28 + NBasis= 28 NAE= 6 NBE= 6 NFC= 1 NFV= 0 + NROrb= 27 NOA= 5 NOB= 5 NVA= 22 NVB= 22 + Singles contribution to E2= -0.1315500149D-17 + Leave Link 801 at Mon Apr 1 15:08:26 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 2 MOrb= 4 LenV= 33372022 - LASXX= 7805 LTotXX= 7805 LenRXX= 7805 - LTotAB= 9237 MaxLAS= 48360 LenRXY= 48360 - NonZer= 52728 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 777061 + ModeAB= 2 MOrb= 5 LenV= 33371540 + LASXX= 10834 LTotXX= 10834 LenRXX= 10834 + LTotAB= 12982 MaxLAS= 62775 LenRXY= 62775 + NonZer= 68445 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 794505 MaxDsk= -1 SrtSym= F ITran= 4 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. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 2 MOrb= 4 LenV= 33372022 - LASXX= 7805 LTotXX= 7805 LenRXX= 48360 - LTotAB= 6635 MaxLAS= 48360 LenRXY= 6635 - NonZer= 52728 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 775891 + ModeAB= 2 MOrb= 5 LenV= 33371540 + LASXX= 10834 LTotXX= 10834 LenRXX= 62775 + LTotAB= 8589 MaxLAS= 62775 LenRXY= 8589 + NonZer= 68445 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 792260 MaxDsk= -1 SrtSym= F ITran= 4 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. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.6465460842D-02 E2= -0.2855554908D-01 - alpha-beta T2 = 0.3319188385D-01 E2= -0.1497305854D+00 - beta-beta T2 = 0.6465460842D-02 E2= -0.2855554908D-01 - ANorm= 0.1022801450D+01 - E2 = -0.2068416836D+00 EUMP2 = -0.10715196463243D+03 + alpha-alpha T2 = 0.6471572957D-02 E2= -0.2859040397D-01 + alpha-beta T2 = 0.3323604136D-01 E2= -0.1499836380D+00 + beta-beta T2 = 0.6471572957D-02 E2= -0.2859040397D-01 + ANorm= 0.1022829012D+01 + E2 = -0.2071644460D+00 EUMP2 = -0.10715228739480D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.10694512295D+03 E(PMP2)= -0.10715196463D+03 - Leave Link 804 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.2 + E(PUHF)= -0.10694512295D+03 E(PMP2)= -0.10715228739D+03 + 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) 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 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. @@ -473,147 +466,155 @@ Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - MP4(R+Q)= -0.43950007D-02 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= -0.43848015D-02 Maximum subspace dimension= 5 - Norm of the A-vectors is 1.5553734D-02 conv= 1.00D-05. - RLE energy= -0.2065146316 - E3= 0.47225706D-02 EROMP3= -0.10714724206D+03 - E4(SDQ)= -0.60101701D-02 ROMP4(SDQ)= -0.10715325223D+03 + Norm of the A-vectors is 1.5954827D-02 conv= 1.00D-05. + RLE energy= -0.2068319742 + E3= 0.47178077D-02 EROMP3= -0.10714756959D+03 + E4(SDQ)= -0.60217524D-02 ROMP4(SDQ)= -0.10715359134D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.20651411 E(Corr)= -107.15163706 - NORM(A)= 0.10227188D+01 + DE(Corr)= -0.20683144 E(Corr)= -107.15195439 + NORM(A)= 0.10227449D+01 Iteration Nr. 2 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.7265901D-01 conv= 1.00D-05. - RLE energy= -0.2058292377 - DE(Corr)= -0.20142802 E(CORR)= -107.14655097 Delta= 5.09D-03 - NORM(A)= 0.10223724D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.7645993D-01 conv= 1.00D-05. + RLE energy= -0.2061470789 + DE(Corr)= -0.20174987 E(CORR)= -107.14687282 Delta= 5.08D-03 + NORM(A)= 0.10223988D+01 Iteration Nr. 3 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.4367341D-01 conv= 1.00D-05. - RLE energy= -0.2064033822 - DE(Corr)= -0.20215432 E(CORR)= -107.14727727 Delta=-7.26D-04 - NORM(A)= 0.10226940D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.4710914D-01 conv= 1.00D-05. + RLE energy= -0.2067280696 + DE(Corr)= -0.20247847 E(CORR)= -107.14760142 Delta=-7.29D-04 + NORM(A)= 0.10227232D+01 Iteration Nr. 4 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.1694341D-01 conv= 1.00D-05. - RLE energy= 0.5769039504 - DE(Corr)= -0.20313994 E(CORR)= -107.14826289 Delta=-9.86D-04 - NORM(A)= 0.46425851D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.1949444D-01 conv= 1.00D-05. + RLE energy= 0.6672444133 + DE(Corr)= -0.20346576 E(CORR)= -107.14858871 Delta=-9.87D-04 + NORM(A)= 0.48915374D+01 Iteration Nr. 5 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.6454641D+01 conv= 1.00D-05. - RLE energy= -0.2072641348 - DE(Corr)= 0.47154035E-01 E(CORR)= -106.89796891 Delta= 2.50D-01 - NORM(A)= 0.10232297D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.7492868D+01 conv= 1.00D-05. + RLE energy= -0.2075882109 + DE(Corr)= 0.17030540 E(CORR)= -106.77481755 Delta= 3.74D-01 + NORM(A)= 0.10232590D+01 Iteration Nr. 6 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.0762251D-01 conv= 1.00D-05. - RLE energy= -0.2079155583 - DE(Corr)= -0.20376956 E(CORR)= -107.14889251 Delta=-2.51D-01 - NORM(A)= 0.10250661D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.0837105D-01 conv= 1.00D-05. + RLE energy= -0.2082420597 + DE(Corr)= -0.20412498 E(CORR)= -107.14924793 Delta=-3.74D-01 + NORM(A)= 0.10250888D+01 Iteration Nr. 7 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 4.0598287D-02 conv= 1.00D-05. - RLE energy= -0.2077416999 - DE(Corr)= -0.20660872 E(CORR)= -107.15173167 Delta=-2.84D-03 - NORM(A)= 0.10251518D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.0075841D-02 conv= 1.00D-05. + RLE energy= -0.2080759801 + DE(Corr)= -0.20696297 E(CORR)= -107.15208592 Delta=-2.84D-03 + NORM(A)= 0.10251783D+01 Iteration Nr. 8 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 3.1476993D-02 conv= 1.00D-05. - RLE energy= -0.2074531938 - DE(Corr)= -0.20671407 E(CORR)= -107.15183701 Delta=-1.05D-04 - NORM(A)= 0.10253684D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.1303267D-02 conv= 1.00D-05. + RLE energy= -0.2078081584 + DE(Corr)= -0.20706311 E(CORR)= -107.15218606 Delta=-1.00D-04 + NORM(A)= 0.10253889D+01 Iteration Nr. 9 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.7066382D-02 conv= 1.00D-05. - RLE energy= -0.2072830085 - DE(Corr)= -0.20687750 E(CORR)= -107.15200045 Delta=-1.63D-04 - NORM(A)= 0.10255634D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.7850418D-02 conv= 1.00D-05. + RLE energy= -0.2076270514 + DE(Corr)= -0.20721284 E(CORR)= -107.15233579 Delta=-1.50D-04 + NORM(A)= 0.10256019D+01 Iteration Nr. 10 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 9.1410017D-03 conv= 1.00D-05. - RLE energy= -0.2070982568 - DE(Corr)= -0.20698130 E(CORR)= -107.15210425 Delta=-1.04D-04 - NORM(A)= 0.10258157D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 9.3095202D-03 conv= 1.00D-05. + RLE energy= -0.2074396450 + DE(Corr)= -0.20732204 E(CORR)= -107.15244499 Delta=-1.09D-04 + NORM(A)= 0.10258667D+01 Iteration Nr. 11 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 6.0270105D-04 conv= 1.00D-05. - RLE energy= -0.2070978021 - DE(Corr)= -0.20709924 E(CORR)= -107.15222218 Delta=-1.18D-04 - NORM(A)= 0.10258206D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.5456612D-04 conv= 1.00D-05. + RLE energy= -0.2074391920 + DE(Corr)= -0.20744070 E(CORR)= -107.15256365 Delta=-1.19D-04 + NORM(A)= 0.10258720D+01 Iteration Nr. 12 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 2.9992790D-04 conv= 1.00D-05. - RLE energy= -0.2070978690 - DE(Corr)= -0.20709828 E(CORR)= -107.15222122 Delta= 9.60D-07 - NORM(A)= 0.10258227D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.1556265D-04 conv= 1.00D-05. + RLE energy= -0.2074393281 + DE(Corr)= -0.20743968 E(CORR)= -107.15256263 Delta= 1.02D-06 + NORM(A)= 0.10258742D+01 Iteration Nr. 13 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 9.6009722D-05 conv= 1.00D-05. - RLE energy= -0.2070981562 - DE(Corr)= -0.20709862 E(CORR)= -107.15222157 Delta=-3.41D-07 - NORM(A)= 0.10258228D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 9.9656643D-05 conv= 1.00D-05. + RLE energy= -0.2074395640 + DE(Corr)= -0.20744001 E(CORR)= -107.15256296 Delta=-3.28D-07 + NORM(A)= 0.10258742D+01 Iteration Nr. 14 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 4.9016768D-05 conv= 1.00D-05. - RLE energy= -0.2070983980 - DE(Corr)= -0.20709854 E(CORR)= -107.15222149 Delta= 7.19D-08 - NORM(A)= 0.10258224D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.3110130D-05 conv= 1.00D-05. + RLE energy= -0.2074398025 + DE(Corr)= -0.20743995 E(CORR)= -107.15256290 Delta= 6.63D-08 + NORM(A)= 0.10258738D+01 Iteration Nr. 15 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 2.7320270D-05 conv= 1.00D-05. - RLE energy= -0.2070984428 - DE(Corr)= -0.20709844 E(CORR)= -107.15222139 Delta= 1.01D-07 - NORM(A)= 0.10258221D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.9617949D-05 conv= 1.00D-05. + RLE energy= -0.2074398388 + DE(Corr)= -0.20743984 E(CORR)= -107.15256279 Delta= 1.08D-07 + NORM(A)= 0.10258735D+01 Iteration Nr. 16 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 9.9620415D-06 conv= 1.00D-05. - RLE energy= -0.2070984225 - DE(Corr)= -0.20709844 E(CORR)= -107.15222138 Delta= 8.05D-09 - NORM(A)= 0.10258221D+01 - CI/CC converged in 16 iterations to DelEn= 8.05D-09 Conv= 1.00D-07 ErrA1= 9.96D-06 Conv= 1.00D-05 - Largest amplitude= 4.25D-02 - Time for triples= 3.90 seconds. - T4(CCSD)= -0.36128107D-02 - T5(CCSD)= 0.90866852D-03 - CCSD(T)= -0.10715492553D+03 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.0522625D-05 conv= 1.00D-05. + RLE energy= -0.2074398140 + DE(Corr)= -0.20743983 E(CORR)= -107.15256278 Delta= 1.05D-08 + NORM(A)= 0.10258735D+01 + Iteration Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.5391261D-06 conv= 1.00D-05. + 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. - 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) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -1261,18 +1262,20 @@ --------------------------------------------------------------------------------- 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) - 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F1Li1\LOOS\26-Mar-2019\0 - \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\F,1,1.56359565\\Ve - rsion=ES64L-G09RevD.01\State=1-SG\HF=-106.9451229\MP2=-107.1519646\MP3 - =-107.1472421\PUHF=-106.9451229\PMP2-0=-107.1519646\MP4SDQ=-107.153252 - 2\CCSD=-107.1522214\CCSD(T)=-107.1549255\RMSD=1.566e-09\PG=C*V [C*(Li1 - F1)]\\@ + 1\1\GINC-LCPQ-CURIE\SP\ROCCSD(T)-RW\CC-pVDZ\F1Li1\LOOS\01-Apr-2019\0\\ + #p ROCCSD(T,Window=(2,0)) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\F,1,1.5 + 6359565\\Version=ES64L-G09RevD.01\State=1-SG\HF=-106.9451229\MP2=-107. + 1522874\MP3=-107.1475696\PUHF=-106.9451229\PMP2-0=-107.1522874\MP4SDQ= + -107.1535913\CCSD=-107.1525628\CCSD(T)=-107.1552769\RMSD=1.566e-09\PG= + C*V [C*(Li1F1)]\\@ - SUPPORT THE RIGHT TO ARM BEARS! - (ADD A CLAWS TO THE BILL OF RIGHTS) - Job cpu time: 0 days 0 hours 0 minutes 9.3 seconds. + SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE + REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS + 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 - 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. diff --git a/G09/Mixed_core/Molecules/vdz/LiH.out b/G09/Mixed_core/Molecules/vdz/LiH.out index db88e58..0ae3359 100644 --- a/G09/Mixed_core/Molecules/vdz/LiH.out +++ b/G09/Mixed_core/Molecules/vdz/LiH.out @@ -2,8 +2,8 @@ Input=LiH.inp Output=LiH.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39965.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39966. + /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= 2817. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +76,21 @@ ****************************************** 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; 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; 4//1; 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; 6/7=3/1; 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) -- G2 @@ -116,7 +116,7 @@ NQMom= -4.0100000 0.0000000 NMagM= 3.2564240 2.7928460 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) Input orientation: --------------------------------------------------------------------- @@ -141,7 +141,7 @@ 2 1 0 0.000000 0.000000 -1.210897 --------------------------------------------------------------------- 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) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -198,17 +198,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. 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) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 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 - 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) 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) 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. @@ -226,7 +226,7 @@ Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (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) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -362,7 +362,7 @@ KE= 7.975630312462D+00 PE=-2.040675934916D+01 EE= 3.464167495713D+00 Annihilation of the first spin contaminant: 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) Windowed orbitals will be sorted by symmetry type. 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 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 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 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 2.95D-04 - Largest core mixing into a valence orbital is 9.30D-05 - 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 + Range of M.O.s used for correlation: 1 19 + NBasis= 19 NAE= 2 NBE= 2 NFC= 0 NFV= 0 + NROrb= 19 NOA= 2 NOB= 2 NVA= 17 NVB= 17 + Singles contribution to E2= -0.2003369026D-17 + Leave Link 801 at Wed Mar 27 13:45:09 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 2 MOrb= 1 LenV= 33384192 - LASXX= 729 LTotXX= 729 LenRXX= 729 - LTotAB= 939 MaxLAS= 3780 LenRXY= 3780 - NonZer= 4212 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 725405 + ModeAB= 2 MOrb= 2 LenV= 33383877 + LASXX= 1709 LTotXX= 1709 LenRXX= 1709 + LTotAB= 2200 MaxLAS= 7980 LenRXY= 7980 + NonZer= 8892 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 730585 MaxDsk= -1 SrtSym= F ITran= 4 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. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 2 MOrb= 1 LenV= 33384192 - LASXX= 729 LTotXX= 729 LenRXX= 729 - LTotAB= 825 MaxLAS= 3780 LenRXY= 3780 - NonZer= 4212 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 725405 + ModeAB= 2 MOrb= 2 LenV= 33383877 + LASXX= 1709 LTotXX= 1709 LenRXX= 7980 + LTotAB= 1707 MaxLAS= 7980 LenRXY= 1707 + NonZer= 8892 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 730583 MaxDsk= -1 SrtSym= F ITran= 4 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. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 - alpha-beta T2 = 0.1275108857D-01 E2= -0.2242826448D-01 - beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 - ANorm= 0.1006355349D+01 - E2 = -0.2242826448D-01 EUMP2 = -0.80061117610310D+01 + alpha-alpha T2 = 0.7436973195D-05 E2= -0.2895729508D-04 + alpha-beta T2 = 0.1281703782D-01 E2= -0.2272229485D-01 + beta-beta T2 = 0.7436973195D-05 E2= -0.2895729508D-04 + ANorm= 0.1006395505D+01 + E2 = -0.2278020944D-01 EUMP2 = -0.80064637059913D+01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.79836834965D+01 E(PMP2)= -0.80061117610D+01 - Leave Link 804 at Tue Mar 26 00:00:34 2019, MaxMem= 33554432 cpu: 0.1 + E(PUHF)= -0.79836834965D+01 E(PMP2)= -0.80064637060D+01 + 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) CIDS: MDV= 33554432. - Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. @@ -441,107 +433,107 @@ Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - MP4(R+Q)= 0.61198082D-02 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + MP4(R+Q)= 0.61224217D-02 Maximum subspace dimension= 5 - Norm of the A-vectors is 2.0569145D-03 conv= 1.00D-05. - RLE energy= -0.0221458804 - E3= -0.58338235D-02 EROMP3= -0.80119455845D+01 - E4(SDQ)= -0.16713770D-02 ROMP4(SDQ)= -0.80136169615D+01 + Norm of the A-vectors is 2.1699043D-03 conv= 1.00D-05. + RLE energy= -0.0224942623 + E3= -0.58328396D-02 EROMP3= -0.80122965455D+01 + E4(SDQ)= -0.16691902D-02 ROMP4(SDQ)= -0.80139657357D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.22142280E-01 E(Corr)= -8.0058257762 - NORM(A)= 0.10061510D+01 + DE(Corr)= -0.22490627E-01 E(Corr)= -8.0061741239 + NORM(A)= 0.10061891D+01 Iteration Nr. 2 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 3.7436144D-02 conv= 1.00D-05. - RLE energy= -0.0229736134 - DE(Corr)= -0.27901907E-01 E(CORR)= -8.0115854033 Delta=-5.76D-03 - NORM(A)= 0.10066632D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.8694400D-02 conv= 1.00D-05. + RLE energy= -0.0232655479 + DE(Corr)= -0.28248804E-01 E(CORR)= -8.0119323001 Delta=-5.76D-03 + NORM(A)= 0.10066649D+01 Iteration Nr. 3 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 3.4142377D-02 conv= 1.00D-05. - RLE energy= -0.0240418098 - DE(Corr)= -0.28157676E-01 E(CORR)= -8.0118411725 Delta=-2.56D-04 - NORM(A)= 0.10074285D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.5383355D-02 conv= 1.00D-05. + RLE energy= -0.0244999635 + DE(Corr)= -0.28487238E-01 E(CORR)= -8.0121707347 Delta=-2.38D-04 + NORM(A)= 0.10075427D+01 Iteration Nr. 4 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 2.9593153D-02 conv= 1.00D-05. - RLE energy= -0.0345730683 - DE(Corr)= -0.28516357E-01 E(CORR)= -8.0121998534 Delta=-3.59D-04 - NORM(A)= 0.10183869D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.0054340D-02 conv= 1.00D-05. + RLE energy= -0.0316228267 + DE(Corr)= -0.28897642E-01 E(CORR)= -8.0125811389 Delta=-4.10D-04 + NORM(A)= 0.10143337D+01 Iteration Nr. 5 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 1.6950580D-02 conv= 1.00D-05. - RLE energy= -0.0285772986 - DE(Corr)= -0.31957688E-01 E(CORR)= -8.0156411843 Delta=-3.44D-03 - NORM(A)= 0.10115366D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.3872773D-03 conv= 1.00D-05. + RLE energy= -0.0287067448 + DE(Corr)= -0.31242640E-01 E(CORR)= -8.0149261364 Delta=-2.34D-03 + NORM(A)= 0.10113625D+01 Iteration Nr. 6 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 9.6964835D-03 conv= 1.00D-05. - RLE energy= -0.0307615831 - DE(Corr)= -0.30024967E-01 E(CORR)= -8.0137084632 Delta= 1.93D-03 - NORM(A)= 0.10140482D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.0901509D-02 conv= 1.00D-05. + RLE energy= -0.0311025538 + DE(Corr)= -0.30301758E-01 E(CORR)= -8.0139852546 Delta= 9.41D-04 + NORM(A)= 0.10140703D+01 Iteration Nr. 7 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 3.7304430D-04 conv= 1.00D-05. - RLE energy= -0.0307355991 - DE(Corr)= -0.30747356E-01 E(CORR)= -8.0144308528 Delta=-7.22D-04 - NORM(A)= 0.10139933D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.7394899D-04 conv= 1.00D-05. + RLE energy= -0.0310791151 + DE(Corr)= -0.31090597E-01 E(CORR)= -8.0147740934 Delta=-7.89D-04 + NORM(A)= 0.10140235D+01 Iteration Nr. 8 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 7.6019242D-05 conv= 1.00D-05. - RLE energy= -0.0307338098 - DE(Corr)= -0.30735410E-01 E(CORR)= -8.0144189064 Delta= 1.19D-05 - NORM(A)= 0.10139901D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 8.8560090D-05 conv= 1.00D-05. + RLE energy= -0.0310790328 + DE(Corr)= -0.31080046E-01 E(CORR)= -8.0147635423 Delta= 1.06D-05 + NORM(A)= 0.10140232D+01 Iteration Nr. 9 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 2.0739985D-05 conv= 1.00D-05. - RLE energy= -0.0307353718 - DE(Corr)= -0.30734621E-01 E(CORR)= -8.0144181174 Delta= 7.89D-07 - NORM(A)= 0.10139938D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 2.2252724D-05 conv= 1.00D-05. + RLE energy= -0.0310806628 + DE(Corr)= -0.31079889E-01 E(CORR)= -8.0147633859 Delta= 1.56D-07 + NORM(A)= 0.10140273D+01 Iteration Nr. 10 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 5.9581196D-06 conv= 1.00D-05. - RLE energy= -0.0307353918 - DE(Corr)= -0.30735369E-01 E(CORR)= -8.0144188655 Delta=-7.48D-07 - NORM(A)= 0.10139939D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 6.3479641D-06 conv= 1.00D-05. + RLE energy= -0.0310807389 + DE(Corr)= -0.31080694E-01 E(CORR)= -8.0147641906 Delta=-8.05D-07 + NORM(A)= 0.10140276D+01 Iteration Nr. 11 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 2.4248700D-06 conv= 1.00D-05. - RLE energy= -0.0307353810 - DE(Corr)= -0.30735390E-01 E(CORR)= -8.0144188869 Delta=-2.14D-08 - NORM(A)= 0.10139938D+01 - CI/CC converged in 11 iterations to DelEn=-2.14D-08 Conv= 1.00D-07 ErrA1= 2.42D-06 Conv= 1.00D-05 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 2.5133087D-06 conv= 1.00D-05. + RLE energy= -0.0310807279 + DE(Corr)= -0.31080738E-01 E(CORR)= -8.0147642347 Delta=-4.40D-08 + NORM(A)= 0.10140275D+01 + 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 - Time for triples= 0.00 seconds. - T4(CCSD)= 0.00000000D+00 - T5(CCSD)= 0.00000000D+00 - CCSD(T)= -0.80144188869D+01 + Time for triples= 0.40 seconds. + T4(CCSD)= -0.94822610D-05 + T5(CCSD)= 0.23751002D-06 + CCSD(T)= -0.80147734794D+01 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) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -922,18 +914,19 @@ --------------------------------------------------------------------------------- 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) - 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H1Li1\LOOS\26-Mar-2019\0 - \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\H,1,1.61452972\\Ve - rsion=ES64L-G09RevD.01\State=1-SG\HF=-7.9836835\MP2=-8.0061118\MP3=-8. - 0119456\PUHF=-7.9836835\PMP2-0=-8.0061118\MP4SDQ=-8.013617\CCSD=-8.014 - 4189\CCSD(T)=-8.0144189\RMSD=8.824e-09\PG=C*V [C*(H1Li1)]\\@ + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\H1Li1\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\ + 0,1\Li\H,1,1.61452972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.98368 + 35\MP2=-8.0064637\MP3=-8.0122965\PUHF=-7.9836835\PMP2-0=-8.0064637\MP4 + 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 - frequently dines well. - -- Richard Bersohn - Job cpu time: 0 days 0 hours 0 minutes 2.4 seconds. - File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1 - Normal termination of Gaussian 09 at Tue Mar 26 00:00:36 2019. + ONE OF THE BENEFITS OF A COLLEGE EDUCATION + IS TO SHOW THE BOY ITS LITTLE AVAIL + EMERSON IN 'CULTURE' + Job cpu time: 0 days 0 hours 0 minutes 3.3 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:45:13 2019. diff --git a/G09/Mixed_core/Molecules/vdz/Na2.out b/G09/Mixed_core/Molecules/vdz/Na2.out index 8fecb6f..f654f29 100644 --- a/G09/Mixed_core/Molecules/vdz/Na2.out +++ b/G09/Mixed_core/Molecules/vdz/Na2.out @@ -2,8 +2,8 @@ Input=Na2.inp Output=Na2.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39998.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39999. + /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= 2839. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +76,21 @@ ****************************************** 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; 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; 4//1; 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; 6/7=3/1; 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) -- G2 @@ -116,7 +116,7 @@ NQMom= 10.4000000 10.4000000 NMagM= 2.2175200 2.2175200 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) Input orientation: --------------------------------------------------------------------- @@ -141,7 +141,7 @@ 2 11 0 0.000000 0.000000 -1.507479 --------------------------------------------------------------------- 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) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -269,7 +269,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. 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) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -277,10 +277,10 @@ One-electron integral symmetry used in STVInt 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 - 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) 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) 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. @@ -301,7 +301,7 @@ (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) 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) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -437,7 +437,7 @@ KE= 3.237631256312D+02 PE=-8.223267296823D+02 EE= 1.536219603672D+02 Annihilation of the first spin contaminant: 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) Windowed orbitals will be sorted by symmetry type. 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 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 1.05D-04 - Largest core mixing into a valence orbital is 7.62D-05 - Largest valence mixing into a core orbital is 1.05D-04 - Largest core mixing into a valence orbital is 7.62D-05 - Range of M.O.s used for correlation: 11 36 - NBasis= 36 NAE= 11 NBE= 11 NFC= 10 NFV= 0 - NROrb= 26 NOA= 1 NOB= 1 NVA= 25 NVB= 25 - Singles contribution to E2= -0.4756456404D-17 - Leave Link 801 at Tue Mar 26 00:03:02 2019, MaxMem= 33554432 cpu: 0.3 + Largest valence mixing into a core orbital is 1.45D-05 + Largest core mixing into a valence orbital is 1.40D-05 + Largest valence mixing into a core orbital is 1.45D-05 + Largest core mixing into a valence orbital is 1.40D-05 + Range of M.O.s used for correlation: 3 36 + NBasis= 36 NAE= 11 NBE= 11 NFC= 2 NFV= 0 + NROrb= 34 NOA= 9 NOB= 9 NVA= 25 NVB= 25 + Singles contribution to E2= -0.5078981717D-17 + 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) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 4 MOrb= 1 LenV= 33340300 - LASXX= 1104 LTotXX= 1104 LenRXX= 2406 - LTotAB= 1302 MaxLAS= 11128 LenRXY= 0 - NonZer= 3510 LenScr= 720896 LnRSAI= 11128 - LnScr1= 720896 LExtra= 0 Total= 1455326 + ModeAB= 4 MOrb= 9 LenV= 33335764 + LASXX= 18244 LTotXX= 18244 LenRXX= 40156 + LTotAB= 21912 MaxLAS= 130968 LenRXY= 0 + NonZer= 58400 LenScr= 720896 LnRSAI= 130968 + LnScr1= 720896 LExtra= 0 Total= 1612916 MaxDsk= -1 SrtSym= T ITran= 4 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. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 4 MOrb= 1 LenV= 33340300 - LASXX= 1104 LTotXX= 1104 LenRXX= 2296 - LTotAB= 1192 MaxLAS= 11128 LenRXY= 0 - NonZer= 3400 LenScr= 720896 LnRSAI= 11128 - LnScr1= 720896 LExtra= 0 Total= 1455216 + ModeAB= 4 MOrb= 9 LenV= 33335764 + LASXX= 18244 LTotXX= 18244 LenRXX= 30070 + LTotAB= 11826 MaxLAS= 130968 LenRXY= 0 + NonZer= 48314 LenScr= 720896 LnRSAI= 130968 + LnScr1= 720896 LExtra= 0 Total= 1602830 MaxDsk= -1 SrtSym= T ITran= 4 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. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 - alpha-beta T2 = 0.3228379599D-01 E2= -0.1726009130D-01 - beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 - ANorm= 0.1016013679D+01 - E2 = -0.1726009130D-01 EUMP2 = -0.32372131647077D+03 + alpha-alpha T2 = 0.1805814606D-03 E2= -0.4990590959D-03 + alpha-beta T2 = 0.3292015301D-01 E2= -0.1922392373D-01 + beta-beta T2 = 0.1805814606D-03 E2= -0.4990590959D-03 + ANorm= 0.1016504459D+01 + E2 = -0.2022204192D-01 EUMP2 = -0.32372427842139D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.32370405638D+03 E(PMP2)= -0.32372131647D+03 - Leave Link 804 at Tue Mar 26 00:03:02 2019, MaxMem= 33554432 cpu: 0.3 + E(PUHF)= -0.32370405638D+03 E(PMP2)= -0.32372427842D+03 + 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) 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 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. @@ -516,119 +516,127 @@ Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - MP4(R+Q)= 0.59089194D-02 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + MP4(R+Q)= 0.58397686D-02 Maximum subspace dimension= 5 - Norm of the A-vectors is 6.5605426D-03 conv= 1.00D-05. - RLE energy= -0.0167202967 - E3= -0.53516981D-02 EROMP3= -0.32372666817D+03 - E4(SDQ)= -0.21392798D-02 ROMP4(SDQ)= -0.32372880745D+03 + Norm of the A-vectors is 8.1082795D-03 conv= 1.00D-05. + RLE energy= -0.0196367961 + E3= -0.52370804D-02 EROMP3= -0.32372951550D+03 + E4(SDQ)= -0.21676909D-02 ROMP4(SDQ)= -0.32373168319D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.16702870E-01 E(Corr)= -323.72075925 - NORM(A)= 0.10149488D+01 + DE(Corr)= -0.19619354E-01 E(Corr)= -323.72367573 + NORM(A)= 0.10153645D+01 Iteration Nr. 2 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 7.3001532D-02 conv= 1.00D-05. - RLE energy= -0.0171260160 - DE(Corr)= -0.21903125E-01 E(CORR)= -323.72595950 Delta=-5.20D-03 - NORM(A)= 0.10157645D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.1157649D-01 conv= 1.00D-05. + RLE energy= -0.0200557424 + DE(Corr)= -0.24695862E-01 E(CORR)= -323.72875224 Delta=-5.08D-03 + NORM(A)= 0.10162191D+01 Iteration Nr. 3 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 7.0179781D-02 conv= 1.00D-05. - RLE energy= -0.0182271049 - DE(Corr)= -0.22081815E-01 E(CORR)= -323.72613819 Delta=-1.79D-04 - NORM(A)= 0.10182643D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.0492627D-01 conv= 1.00D-05. + RLE energy= -0.0274686094 + DE(Corr)= -0.24889165E-01 E(CORR)= -323.72894554 Delta=-1.93D-04 + NORM(A)= 0.10374603D+01 Iteration Nr. 4 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 6.2150541D-02 conv= 1.00D-05. - RLE energy= -0.0279255846 - DE(Corr)= -0.22606855E-01 E(CORR)= -323.72666323 Delta=-5.25D-04 - NORM(A)= 0.10521928D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.8188175D-02 conv= 1.00D-05. + RLE energy= -0.0247385046 + DE(Corr)= -0.28241718E-01 E(CORR)= -323.73229810 Delta=-3.35D-03 + NORM(A)= 0.10288294D+01 Iteration Nr. 5 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 1.2605737D-02 conv= 1.00D-05. - RLE energy= -0.0267547366 - DE(Corr)= -0.27052698E-01 E(CORR)= -323.73110908 Delta=-4.45D-03 - NORM(A)= 0.10470664D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.1475725D-02 conv= 1.00D-05. + RLE energy= -0.0290836481 + DE(Corr)= -0.27128157E-01 E(CORR)= -323.73118454 Delta= 1.11D-03 + NORM(A)= 0.10451493D+01 Iteration Nr. 6 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 2.9654080D-03 conv= 1.00D-05. - RLE energy= -0.0263719422 - DE(Corr)= -0.26538911E-01 E(CORR)= -323.73059529 Delta= 5.14D-04 - NORM(A)= 0.10455260D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.4901727D-03 conv= 1.00D-05. + RLE energy= -0.0291491036 + DE(Corr)= -0.29124114E-01 E(CORR)= -323.73318049 Delta=-2.00D-03 + NORM(A)= 0.10454180D+01 Iteration Nr. 7 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 2.1806354D-04 conv= 1.00D-05. - RLE energy= -0.0263808404 - DE(Corr)= -0.26374103E-01 E(CORR)= -323.73043048 Delta= 1.65D-04 - NORM(A)= 0.10455848D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.5219771D-04 conv= 1.00D-05. + RLE energy= -0.0291428660 + DE(Corr)= -0.29154572E-01 E(CORR)= -323.73321095 Delta=-3.05D-05 + NORM(A)= 0.10453998D+01 Iteration Nr. 8 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 8.7361230D-05 conv= 1.00D-05. - RLE energy= -0.0263744695 - DE(Corr)= -0.26378912E-01 E(CORR)= -323.73043529 Delta=-4.81D-06 - NORM(A)= 0.10455560D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.5378347D-04 conv= 1.00D-05. + RLE energy= -0.0291599733 + DE(Corr)= -0.29151852E-01 E(CORR)= -323.73320823 Delta= 2.72D-06 + NORM(A)= 0.10454793D+01 Iteration Nr. 9 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 2.7410347D-05 conv= 1.00D-05. - RLE energy= -0.0263761911 - DE(Corr)= -0.26375402E-01 E(CORR)= -323.73043178 Delta= 3.51D-06 - NORM(A)= 0.10455643D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.0060294D-04 conv= 1.00D-05. + RLE energy= -0.0291594940 + DE(Corr)= -0.29159592E-01 E(CORR)= -323.73321597 Delta=-7.74D-06 + NORM(A)= 0.10454808D+01 Iteration Nr. 10 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 1.0358328D-05 conv= 1.00D-05. - RLE energy= -0.0263763942 - DE(Corr)= -0.26376230E-01 E(CORR)= -323.73043261 Delta=-8.28D-07 - NORM(A)= 0.10455658D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.0962731D-05 conv= 1.00D-05. + RLE energy= -0.0291597786 + DE(Corr)= -0.29159652E-01 E(CORR)= -323.73321603 Delta=-5.99D-08 + NORM(A)= 0.10454817D+01 Iteration Nr. 11 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 2.4227166D-06 conv= 1.00D-05. - RLE energy= -0.0263763474 - DE(Corr)= -0.26376374E-01 E(CORR)= -323.73043275 Delta=-1.44D-07 - NORM(A)= 0.10455656D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.6435046D-05 conv= 1.00D-05. + RLE energy= -0.0291596029 + DE(Corr)= -0.29159711E-01 E(CORR)= -323.73321609 Delta=-5.86D-08 + NORM(A)= 0.10454807D+01 Iteration Nr. 12 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 1.1155135D-06 conv= 1.00D-05. - RLE energy= -0.0263763401 - DE(Corr)= -0.26376347E-01 E(CORR)= -323.73043273 Delta= 2.69D-08 - NORM(A)= 0.10455656D+01 - CI/CC converged in 12 iterations to DelEn= 2.69D-08 Conv= 1.00D-07 ErrA1= 1.12D-06 Conv= 1.00D-05 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.3767412D-06 conv= 1.00D-05. + RLE energy= -0.0291595819 + DE(Corr)= -0.29159601E-01 E(CORR)= -323.73321598 Delta= 1.10D-07 + NORM(A)= 0.10454805D+01 + 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: *********************** Spin Case I J A B Value - ABAB 11 11 12 12 -0.113569D+00 - Largest amplitude= 1.14D-01 - Time for triples= 0.00 seconds. - T4(CCSD)= 0.00000000D+00 - T5(CCSD)= 0.00000000D+00 - CCSD(T)= -0.32373043273D+03 + ABAB 11 11 12 12 -0.113091D+00 + Largest amplitude= 1.13D-01 + Time for triples= 60.66 seconds. + T4(CCSD)= -0.15791618D-03 + T5(CCSD)= -0.26347498D-07 + CCSD(T)= -0.32373337390D+03 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) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -1596,20 +1604,17 @@ --------------------------------------------------------------------------------- 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) - 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Na2\LOOS\26-Mar-2019\0\\ - #p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Na\Na,1,3.0149584\\Vers - ion=ES64L-G09RevD.01\State=1-SGG\HF=-323.7040564\MP2=-323.7213165\MP3= - -323.7266682\PUHF=-323.7040564\PMP2-0=-323.7213165\MP4SDQ=-323.7288074 - \CCSD=-323.7304327\CCSD(T)=-323.7304327\RMSD=4.304e-09\PG=D*H [C*(Na1. - Na1)]\\@ + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Na2\LOOS\27-Mar-2019\0\ + \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0, + 1\Na\Na,1,3.0149584\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-323.7040 + 564\MP2=-323.7242784\MP3=-323.7295155\PUHF=-323.7040564\PMP2-0=-323.72 + 42784\MP4SDQ=-323.7316832\CCSD=-323.733216\CCSD(T)=-323.7333739\RMSD=4 + .304e-09\PG=D*H [C*(Na1.Na1)]\\@ - THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; - ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. - EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL - THE REST IS POETRY, IMAGINATION. -- MAX PLANCK - 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. + NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. + Job cpu time: 0 days 0 hours 1 minutes 14.8 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:50:41 2019. diff --git a/G09/Mixed_core/Molecules/vdz/NaCl.out b/G09/Mixed_core/Molecules/vdz/NaCl.out index ac7e342..b680cce 100644 --- a/G09/Mixed_core/Molecules/vdz/NaCl.out +++ b/G09/Mixed_core/Molecules/vdz/NaCl.out @@ -2,8 +2,8 @@ Input=NaCl.inp Output=NaCl.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40000.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40001. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "./Gau-36059.inp" -scrdir="./" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 36060. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +76,21 @@ ****************************************** 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; 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; 4//1; 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; 6/7=3/1; 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) -- G2 @@ -116,7 +116,7 @@ NQMom= 10.4000000 -8.1650000 NMagM= 2.2175200 0.8218740 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) Input orientation: --------------------------------------------------------------------- @@ -141,7 +141,7 @@ 2 17 0 0.000000 0.000000 0.927443 --------------------------------------------------------------------- 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) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -261,17 +261,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. 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) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 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 - 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) 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) 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. @@ -291,7 +291,7 @@ (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (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) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -440,7 +440,7 @@ KE= 6.214484917563D+02 PE=-1.570621048766D+03 EE= 2.858219457983D+02 Annihilation of the first spin contaminant: 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) Windowed orbitals will be sorted by symmetry type. 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 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 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 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 3.64D-04 - Largest core mixing into a valence orbital is 3.50D-04 - 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 + Range of M.O.s used for correlation: 7 36 + NBasis= 36 NAE= 14 NBE= 14 NFC= 6 NFV= 0 + NROrb= 30 NOA= 8 NOB= 8 NVA= 22 NVB= 22 + Singles contribution to E2= -0.2410320652D-16 + Leave Link 801 at Mon Apr 1 15:14:47 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 2 MOrb= 4 LenV= 33342433 - LASXX= 7805 LTotXX= 7805 LenRXX= 7805 - LTotAB= 9237 MaxLAS= 77064 LenRXY= 77064 - NonZer= 82056 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 805765 + ModeAB= 2 MOrb= 8 LenV= 33340233 + LASXX= 21838 LTotXX= 21838 LenRXX= 21838 + LTotAB= 26576 MaxLAS= 177840 LenRXY= 177840 + NonZer= 189360 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 920574 MaxDsk= -1 SrtSym= F ITran= 4 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. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 2 MOrb= 4 LenV= 33342433 - LASXX= 7805 LTotXX= 7805 LenRXX= 77064 - LTotAB= 6635 MaxLAS= 77064 LenRXY= 6635 - NonZer= 82056 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 804595 + ModeAB= 2 MOrb= 8 LenV= 33340233 + LASXX= 21838 LTotXX= 21838 LenRXX= 177840 + LTotAB= 14368 MaxLAS= 177840 LenRXY= 14368 + NonZer= 189360 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 913104 MaxDsk= -1 SrtSym= F ITran= 4 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. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.7324189965D-02 E2= -0.1912580595D-01 - alpha-beta T2 = 0.3882410243D-01 E2= -0.1027059822D+00 - beta-beta T2 = 0.7324189965D-02 E2= -0.1912580595D-01 - ANorm= 0.1026388076D+01 - E2 = -0.1409575941D+00 EUMP2 = -0.62157457514478D+03 + alpha-alpha T2 = 0.7372364864D-02 E2= -0.1929533330D-01 + alpha-beta T2 = 0.3903031417D-01 E2= -0.1034598246D+00 + beta-beta T2 = 0.7372364864D-02 E2= -0.1929533330D-01 + ANorm= 0.1026535457D+01 + E2 = -0.1420504912D+00 EUMP2 = -0.62157566804194D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.62143361755D+03 E(PMP2)= -0.62157457514D+03 - Leave Link 804 at Tue Mar 26 00:03:09 2019, MaxMem= 33554432 cpu: 0.6 + E(PUHF)= -0.62143361755D+03 E(PMP2)= -0.62157566804D+03 + 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) 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 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. @@ -519,115 +512,115 @@ Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - MP4(R+Q)= 0.13992550D-01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + MP4(R+Q)= 0.13932715D-01 Maximum subspace dimension= 5 - Norm of the A-vectors is 2.1751047D-02 conv= 1.00D-05. - RLE energy= -0.1386965431 - E3= -0.11694639D-01 EROMP3= -0.62158626978D+03 - E4(SDQ)= -0.58975898D-04 ROMP4(SDQ)= -0.62158632876D+03 + Norm of the A-vectors is 2.2771188D-02 conv= 1.00D-05. + RLE energy= -0.1397810300 + E3= -0.11626408D-01 EROMP3= -0.62158729445D+03 + E4(SDQ)= -0.83029553D-04 ROMP4(SDQ)= -0.62158737748D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.13865968 E(Corr)= -621.57227723 - NORM(A)= 0.10254601D+01 + DE(Corr)= -0.13974418 E(Corr)= -621.57336173 + NORM(A)= 0.10256040D+01 Iteration Nr. 2 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.2110791D-01 conv= 1.00D-05. - RLE energy= -0.1434423958 - DE(Corr)= -0.15023242 E(CORR)= -621.58384997 Delta=-1.16D-02 - NORM(A)= 0.10271845D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.3659792D-01 conv= 1.00D-05. + RLE energy= -0.1441728728 + DE(Corr)= -0.15124860 E(CORR)= -621.58486615 Delta=-1.15D-02 + NORM(A)= 0.10271967D+01 Iteration Nr. 3 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 8.3039919D-02 conv= 1.00D-05. - RLE energy= -0.1435885481 - DE(Corr)= -0.15099832 E(CORR)= -621.58461587 Delta=-7.66D-04 - NORM(A)= 0.10273652D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 9.5317090D-02 conv= 1.00D-05. + RLE energy= -0.1448943598 + DE(Corr)= -0.15197371 E(CORR)= -621.58559126 Delta=-7.25D-04 + NORM(A)= 0.10276033D+01 Iteration Nr. 4 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 8.1146164D-02 conv= 1.00D-05. - RLE energy= -0.1520704870 - DE(Corr)= -0.15108401 E(CORR)= -621.58470156 Delta=-8.57D-05 - NORM(A)= 0.10314842D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 8.9407862D-02 conv= 1.00D-05. + RLE energy= -0.1534213904 + DE(Corr)= -0.15215090 E(CORR)= -621.58576845 Delta=-1.77D-04 + NORM(A)= 0.10318004D+01 Iteration Nr. 5 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 8.3638204D-03 conv= 1.00D-05. - RLE energy= -0.1540729240 - DE(Corr)= -0.15266025 E(CORR)= -621.58627780 Delta=-1.58D-03 - NORM(A)= 0.10327287D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 7.8824935D-03 conv= 1.00D-05. + RLE energy= -0.1543979708 + DE(Corr)= -0.15376404 E(CORR)= -621.58738159 Delta=-1.61D-03 + NORM(A)= 0.10324674D+01 Iteration Nr. 6 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.1502496D-02 conv= 1.00D-05. - RLE energy= -0.1527989086 - DE(Corr)= -0.15303002 E(CORR)= -621.58664757 Delta=-3.70D-04 - NORM(A)= 0.10320337D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 6.2934942D-03 conv= 1.00D-05. + RLE energy= -0.1538509900 + DE(Corr)= -0.15395005 E(CORR)= -621.58756760 Delta=-1.86D-04 + NORM(A)= 0.10321953D+01 Iteration Nr. 7 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 8.5768619D-04 conv= 1.00D-05. - RLE energy= -0.1528000471 - DE(Corr)= -0.15279903 E(CORR)= -621.58641658 Delta= 2.31D-04 - NORM(A)= 0.10320485D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 9.1649247D-04 conv= 1.00D-05. + RLE energy= -0.1538513905 + DE(Corr)= -0.15385048 E(CORR)= -621.58746803 Delta= 9.96D-05 + NORM(A)= 0.10322094D+01 Iteration Nr. 8 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 2.9339281D-04 conv= 1.00D-05. - RLE energy= -0.1528013907 - DE(Corr)= -0.15280101 E(CORR)= -621.58641856 Delta=-1.98D-06 - NORM(A)= 0.10320517D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.4124798D-04 conv= 1.00D-05. + RLE energy= -0.1538522657 + DE(Corr)= -0.15385210 E(CORR)= -621.58746965 Delta=-1.62D-06 + NORM(A)= 0.10322122D+01 Iteration Nr. 9 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.4233085D-04 conv= 1.00D-05. - RLE energy= -0.1528012446 - DE(Corr)= -0.15280129 E(CORR)= -621.58641884 Delta=-2.81D-07 - NORM(A)= 0.10320515D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.6123264D-04 conv= 1.00D-05. + RLE energy= -0.1538520934 + DE(Corr)= -0.15385222 E(CORR)= -621.58746977 Delta=-1.18D-07 + NORM(A)= 0.10322119D+01 Iteration Nr. 10 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 5.1879368D-05 conv= 1.00D-05. - RLE energy= -0.1528013106 - DE(Corr)= -0.15280118 E(CORR)= -621.58641873 Delta= 1.08D-07 - NORM(A)= 0.10320519D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 5.7574907D-05 conv= 1.00D-05. + RLE energy= -0.1538523127 + DE(Corr)= -0.15385212 E(CORR)= -621.58746967 Delta= 1.02D-07 + NORM(A)= 0.10322124D+01 Iteration Nr. 11 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.6724986D-05 conv= 1.00D-05. - RLE energy= -0.1528012682 - DE(Corr)= -0.15280130 E(CORR)= -621.58641885 Delta=-1.20D-07 - NORM(A)= 0.10320516D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.8427859D-05 conv= 1.00D-05. + RLE energy= -0.1538522323 + DE(Corr)= -0.15385226 E(CORR)= -621.58746981 Delta=-1.43D-07 + NORM(A)= 0.10322121D+01 Iteration Nr. 12 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 5.0974019D-06 conv= 1.00D-05. - RLE energy= -0.1528012843 - DE(Corr)= -0.15280128 E(CORR)= -621.58641883 Delta= 2.86D-08 - NORM(A)= 0.10320516D+01 - CI/CC converged in 12 iterations to DelEn= 2.86D-08 Conv= 1.00D-07 ErrA1= 5.10D-06 Conv= 1.00D-05 - Largest amplitude= 3.94D-02 - Time for triples= 2.92 seconds. - T4(CCSD)= -0.22162649D-02 - T5(CCSD)= 0.57575143D-04 - CCSD(T)= -0.62158857752D+03 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 5.6301936D-06 conv= 1.00D-05. + RLE energy= -0.1538522448 + DE(Corr)= -0.15385223 E(CORR)= -621.58746979 Delta= 2.50D-08 + NORM(A)= 0.10322121D+01 + 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= 3.93D-02 + Time for triples= 9.89 seconds. + T4(CCSD)= -0.22508671D-02 + T5(CCSD)= 0.58072649D-04 + CCSD(T)= -0.62158966258D+03 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) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -1590,19 +1583,18 @@ --------------------------------------------------------------------------------- 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) - 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1Na1\LOOS\26-Mar-2019\ - 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Na\Cl,1,2.3607642\\V - ersion=ES64L-G09RevD.01\State=1-SG\HF=-621.4336176\MP2=-621.5745751\MP - 3=-621.5862698\PUHF=-621.4336176\PMP2-0=-621.5745751\MP4SDQ=-621.58632 - 88\CCSD=-621.5864188\CCSD(T)=-621.5885775\RMSD=2.408e-09\PG=C*V [C*(Na - 1Cl1)]\\@ + 1\1\GINC-LCPQ-CURIE\SP\ROCCSD(T)-RW\CC-pVDZ\Cl1Na1\LOOS\01-Apr-2019\0\ + \#p ROCCSD(T,Window=(7,0)) cc-pVDZ pop=full gfprint\\G2\\0,1\Na\Cl,1,2 + .3607642\\Version=ES64L-G09RevD.01\State=1-SG\HF=-621.4336176\MP2=-621 + .575668\MP3=-621.5872944\PUHF=-621.4336176\PMP2-0=-621.575668\MP4SDQ=- + 621.5873775\CCSD=-621.5874698\CCSD(T)=-621.5896626\RMSD=2.408e-09\PG=C + *V [C*(Na1Cl1)]\\@ - IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, - BUT TO BREAK UP BOTH, AND MAKE NEW ONES. - -- A. LINCOLN (1848) - Job cpu time: 0 days 0 hours 0 minutes 8.1 seconds. + UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. + -- CONFUCIUS + Job cpu time: 0 days 0 hours 0 minutes 15.6 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 - Normal termination of Gaussian 09 at Tue Mar 26 00:03:23 2019. + Normal termination of Gaussian 09 at Mon Apr 1 15:15:48 2019. diff --git a/G09/Mixed_core/Molecules/vqz/LiF.out b/G09/Mixed_core/Molecules/vqz/LiF.out index e263e05..0a5b22c 100644 --- a/G09/Mixed_core/Molecules/vqz/LiF.out +++ b/G09/Mixed_core/Molecules/vqz/LiF.out @@ -2,8 +2,8 @@ Input=LiF.inp Output=LiF.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-48553.inp" -scrdir="/mnt/beegfs/tmpdir/42176/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 48554. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42499/Gau-71425.inp" -scrdir="/mnt/beegfs/tmpdir/42499/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 71426. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +76,24 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 30-Mar-2019 + 1-Apr-2019 ****************************************** - ------------------------------------- - #p ROCCSD(T) cc-pVQZ pop=full gfprint - ------------------------------------- + %mem=100GB + %nproc=24 + Will use up to 24 processors via shared memory. + -------------------------------------------------- + #p ROCCSD(T,Window=(2,0)) cc-pVQZ pop=full gfprint + -------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 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; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Sat Mar 30 12:16:31 2019, MaxMem= 0 cpu: 0.0 + Leave Link 1 at Mon Apr 1 17:01:23 2019, MaxMem= 13421772800 cpu: 2.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -116,7 +119,7 @@ NQMom= -4.0100000 0.0000000 NMagM= 3.2564240 2.6288670 AtZNuc= 3.0000000 9.0000000 - Leave Link 101 at Sat Mar 30 12:16:32 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 101 at Mon Apr 1 17:01:23 2019, MaxMem= 13421772800 cpu: 1.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -141,7 +144,7 @@ 2 9 0 0.000000 0.000000 0.390899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578 - Leave Link 202 at Sat Mar 30 12:16:32 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Mon Apr 1 17:01:23 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -254,17 +257,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Mar 30 12:16:32 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Mon Apr 1 17:01:23 2019, MaxMem= 13421772800 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.62D-03 NBF= 44 14 26 26 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 44 14 26 26 - Leave Link 302 at Sat Mar 30 12:16:32 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Mon Apr 1 17:01:23 2019, MaxMem= 13421772800 cpu: 5.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Sat Mar 30 12:16:32 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Mon Apr 1 17:01:23 2019, MaxMem= 13421772800 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.80D-02 ExpMax= 7.45D+04 ExpMxC= 2.54D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. @@ -292,14 +295,14 @@ (?A) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. - Leave Link 401 at Sat Mar 30 12:16:32 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 401 at Mon Apr 1 17:01:24 2019, MaxMem= 13421772800 cpu: 6.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=23460364. - IVT= 79276 IEndB= 79276 NGot= 33554432 MDV= 24006391 - LenX= 24006391 LenY= 23986350 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=23462884. + IVT= 81796 IEndB= 81796 NGot= 13421772800 MDV= 13412222239 + LenX= 13412222239 LenY= 13412202198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. @@ -349,9 +352,9 @@ RMSDP=1.03D-04 MaxDP=4.01D-03 DE=-4.11D-02 OVMax= 5.16D-03 Cycle 4 Pass 1 IDiag 1: - E= -106.990658773984 Delta-E= -0.000324431184 Rises=F Damp=F + E= -106.990658773985 Delta-E= -0.000324431184 Rises=F Damp=F DIIS: error= 2.84D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -106.990658773984 IErMin= 4 ErrMin= 2.84D-04 + NSaved= 4 IEnMin= 4 EnMin= -106.990658773985 IErMin= 4 ErrMin= 2.84D-04 ErrMax= 2.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-06 BMatP= 5.97D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 Coeff-Com: 0.154D-01-0.254D-01-0.151D+00 0.116D+01 @@ -361,7 +364,7 @@ RMSDP=1.48D-05 MaxDP=4.53D-04 DE=-3.24D-04 OVMax= 9.72D-04 Cycle 5 Pass 1 IDiag 1: - E= -106.990662300354 Delta-E= -0.000003526370 Rises=F Damp=F + E= -106.990662300354 Delta-E= -0.000003526369 Rises=F Damp=F DIIS: error= 4.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -106.990662300354 IErMin= 5 ErrMin= 4.25D-05 ErrMax= 4.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 3.33D-06 @@ -396,9 +399,9 @@ RMSDP=2.00D-07 MaxDP=6.69D-06 DE=-2.09D-08 OVMax= 1.64D-05 Cycle 8 Pass 1 IDiag 1: - E= -106.990662525034 Delta-E= -0.000000000326 Rises=F Damp=F + E= -106.990662525033 Delta-E= -0.000000000326 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -106.990662525034 IErMin= 8 ErrMin= 1.49D-07 + NSaved= 8 IEnMin= 8 EnMin= -106.990662525033 IErMin= 8 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-13 BMatP= 1.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.794D-05 0.129D-04 0.126D-03-0.976D-03 0.227D-03 0.206D-01 @@ -419,7 +422,7 @@ Coeff: 0.228D-06-0.364D-06-0.114D-04 0.104D-03-0.266D-03-0.122D-02 Coeff: 0.218D-01-0.180D+00 0.116D+01 Gap= 0.469 Goal= None Shift= 0.000 - RMSDP=1.38D-09 MaxDP=3.36D-08 DE=-2.32D-12 OVMax= 7.85D-08 + RMSDP=1.38D-09 MaxDP=3.36D-08 DE=-2.37D-12 OVMax= 7.85D-08 SCF Done: E(ROHF) = -106.990662525 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0001 @@ -428,7 +431,7 @@ KE= 1.069766285773D+02 PE=-2.764931949596D+02 EE= 5.338812924655D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Sat Mar 30 12:16:36 2019, MaxMem= 33554432 cpu: 3.5 + Leave Link 502 at Mon Apr 1 17:01:25 2019, MaxMem= 13421772800 cpu: 43.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 @@ -440,59 +443,52 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - ExpMin= 1.80D-02 ExpMax= 7.45D+04 ExpMxC= 2.54D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 8.76D-04 - Largest core mixing into a valence orbital is 2.46D-04 - Largest valence mixing into a core orbital is 8.76D-04 - Largest core mixing into a valence orbital is 2.46D-04 - Range of M.O.s used for correlation: 3 110 - NBasis= 110 NAE= 6 NBE= 6 NFC= 2 NFV= 0 - NROrb= 108 NOA= 4 NOB= 4 NVA= 104 NVB= 104 - Singles contribution to E2= -0.3463802980D-15 - Leave Link 801 at Sat Mar 30 12:16:38 2019, MaxMem= 33554432 cpu: 2.0 + Range of M.O.s used for correlation: 2 110 + NBasis= 110 NAE= 6 NBE= 6 NFC= 1 NFV= 0 + NROrb= 109 NOA= 5 NOB= 5 NVA= 104 NVB= 104 + Singles contribution to E2= -0.3516590982D-15 + Leave Link 801 at Mon Apr 1 17:01:27 2019, MaxMem= 13421772800 cpu: 28.5 (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. - ModeAB= 2 MOrb= 4 LenV= 32982696 - LASXX= 617764 LTotXX= 617764 LenRXX= 617764 - LTotAB= 639378 MaxLAS= 4263840 LenRXY= 4263840 - NonZer= 4481568 LenScr= 7208960 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 12090564 + ModeAB= 2 MOrb= 5 LenV= 13421197496 + LASXX= 793129 LTotXX= 793129 LenRXX= 793129 + LTotAB= 822136 MaxLAS= 5379150 LenRXY= 5379150 + NonZer= 5653830 LenScr= 8912896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 15085175 MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 1 - JobTyp=1 Pass 1: I= 1 to 4. + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 2 MOrb= 4 LenV= 32982696 - LASXX= 617764 LTotXX= 617764 LenRXX= 4263840 - LTotAB= 592440 MaxLAS= 4263840 LenRXY= 592440 - NonZer= 4481568 LenScr= 7208960 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 12065240 + ModeAB= 2 MOrb= 5 LenV= 13421197496 + LASXX= 793129 LTotXX= 793129 LenRXX= 5379150 + LTotAB= 746955 MaxLAS= 5379150 LenRXY= 746955 + NonZer= 5653830 LenScr= 8912896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 15039001 MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 1 - JobTyp=2 Pass 1: I= 1 to 4. + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.8107126428D-02 E2= -0.3885731207D-01 - alpha-beta T2 = 0.4252630771D-01 E2= -0.2271396497D+00 - beta-beta T2 = 0.8107126428D-02 E2= -0.3885731207D-01 - ANorm= 0.1028951194D+01 - E2 = -0.3048542738D+00 EUMP2 = -0.10729551679885D+03 + alpha-alpha T2 = 0.8183193644D-02 E2= -0.3930223427D-01 + alpha-beta T2 = 0.4431913557D-01 E2= -0.2432086866D+00 + beta-beta T2 = 0.8183193644D-02 E2= -0.3930223427D-01 + ANorm= 0.1029895880D+01 + E2 = -0.3218131551D+00 EUMP2 = -0.10731247568015D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.10699066253D+03 E(PMP2)= -0.10729551680D+03 - Leave Link 804 at Sat Mar 30 12:16:48 2019, MaxMem= 33554432 cpu: 9.6 + E(PUHF)= -0.10699066253D+03 E(PMP2)= -0.10731247568D+03 + Leave Link 804 at Mon Apr 1 17:01:33 2019, MaxMem= 13421772800 cpu: 139.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) - CIDS: MDV= 33554432. - Frozen-core window: NFC= 2 NFV= 0. + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. @@ -507,131 +503,131 @@ Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - MP4(R+Q)= -0.43585350D-02 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= -0.20652410D-02 Maximum subspace dimension= 5 - Norm of the A-vectors is 2.7047077D-02 conv= 1.00D-05. - RLE energy= -0.3014329087 - E3= 0.78187338D-02 EROMP3= -0.10728769807D+03 - E4(SDQ)= -0.46670190D-02 ROMP4(SDQ)= -0.10729236508D+03 + Norm of the A-vectors is 2.8669573D-02 conv= 1.00D-05. + RLE energy= -0.3182833188 + E3= 0.56342240D-02 EROMP3= -0.10730684146D+03 + E4(SDQ)= -0.50179849D-02 ROMP4(SDQ)= -0.10731185944D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.30139408 E(Corr)= -107.29205660 - NORM(A)= 0.10280607D+01 + DE(Corr)= -0.31824417 E(Corr)= -107.30890670 + NORM(A)= 0.10289836D+01 Iteration Nr. 2 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.8573740D-01 conv= 1.00D-05. - RLE energy= -0.2995245547 - DE(Corr)= -0.29350680 E(CORR)= -107.28416933 Delta= 7.89D-03 - NORM(A)= 0.10273219D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.0281575D-01 conv= 1.00D-05. + RLE energy= -0.3167304129 + DE(Corr)= -0.31253464 E(CORR)= -107.30319717 Delta= 5.71D-03 + NORM(A)= 0.10282340D+01 Iteration Nr. 3 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.3171514D-01 conv= 1.00D-05. - RLE energy= -0.3005968843 - DE(Corr)= -0.29515608 E(CORR)= -107.28581861 Delta=-1.65D-03 - NORM(A)= 0.10277720D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.3871057D-01 conv= 1.00D-05. + RLE energy= -0.3186165840 + DE(Corr)= -0.31451692 E(CORR)= -107.30517945 Delta=-1.98D-03 + NORM(A)= 0.10288516D+01 Iteration Nr. 4 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.1148947D-01 conv= 1.00D-05. - RLE energy= -0.2994429941 - DE(Corr)= -0.29609964 E(CORR)= -107.28676216 Delta=-9.44D-04 - NORM(A)= 0.10302997D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2019092D-01 conv= 1.00D-05. + RLE energy= -0.3198906864 + DE(Corr)= -0.31539579 E(CORR)= -107.30605832 Delta=-8.79D-04 + NORM(A)= 0.10313081D+01 Iteration Nr. 5 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 8.1107674D-02 conv= 1.00D-05. - RLE energy= -0.3002268758 - DE(Corr)= -0.30274787 E(CORR)= -107.29341040 Delta=-6.65D-03 - NORM(A)= 0.10291239D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.5448650D-02 conv= 1.00D-05. + RLE energy= -0.3197013882 + DE(Corr)= -0.32170233 E(CORR)= -107.31236485 Delta=-6.31D-03 + NORM(A)= 0.10303847D+01 Iteration Nr. 6 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 4.8375523D-03 conv= 1.00D-05. - RLE energy= -0.3001430428 - DE(Corr)= -0.30001812 E(CORR)= -107.29068065 Delta= 2.73D-03 - NORM(A)= 0.10292154D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.8340087D-03 conv= 1.00D-05. + RLE energy= -0.3196888508 + DE(Corr)= -0.31943847 E(CORR)= -107.31010100 Delta= 2.26D-03 + NORM(A)= 0.10305584D+01 Iteration Nr. 7 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.4902981D-03 conv= 1.00D-05. - RLE energy= -0.3001300279 - DE(Corr)= -0.30013144 E(CORR)= -107.29079396 Delta=-1.13D-04 - NORM(A)= 0.10292315D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.6541320D-03 conv= 1.00D-05. + RLE energy= -0.3196794601 + DE(Corr)= -0.31968180 E(CORR)= -107.31034432 Delta=-2.43D-04 + NORM(A)= 0.10305768D+01 Iteration Nr. 8 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 5.3995558D-04 conv= 1.00D-05. - RLE energy= -0.3001332031 - DE(Corr)= -0.30013563 E(CORR)= -107.29079816 Delta=-4.19D-06 - NORM(A)= 0.10292369D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.6722604D-04 conv= 1.00D-05. + RLE energy= -0.3196827015 + DE(Corr)= -0.31968487 E(CORR)= -107.31034740 Delta=-3.07D-06 + NORM(A)= 0.10305822D+01 Iteration Nr. 9 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 2.4594570D-04 conv= 1.00D-05. - RLE energy= -0.3001332169 - DE(Corr)= -0.30013266 E(CORR)= -107.29079519 Delta= 2.97D-06 - NORM(A)= 0.10292395D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.6465302D-04 conv= 1.00D-05. + RLE energy= -0.3196827362 + DE(Corr)= -0.31968189 E(CORR)= -107.31034442 Delta= 2.98D-06 + NORM(A)= 0.10305845D+01 Iteration Nr. 10 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.2844172D-04 conv= 1.00D-05. - RLE energy= -0.3001323002 - DE(Corr)= -0.30013350 E(CORR)= -107.29079602 Delta=-8.35D-07 - NORM(A)= 0.10292387D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.5890460D-04 conv= 1.00D-05. + RLE energy= -0.3196817715 + DE(Corr)= -0.31968299 E(CORR)= -107.31034552 Delta=-1.10D-06 + NORM(A)= 0.10305838D+01 Iteration Nr. 11 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 3.5257697D-05 conv= 1.00D-05. - RLE energy= -0.3001331351 - DE(Corr)= -0.30013313 E(CORR)= -107.29079566 Delta= 3.66D-07 - NORM(A)= 0.10292384D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.4842616D-05 conv= 1.00D-05. + RLE energy= -0.3196824576 + DE(Corr)= -0.31968245 E(CORR)= -107.31034497 Delta= 5.40D-07 + NORM(A)= 0.10305835D+01 Iteration Nr. 12 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 2.5474856D-05 conv= 1.00D-05. - RLE energy= -0.3001328409 - DE(Corr)= -0.30013281 E(CORR)= -107.29079534 Delta= 3.22D-07 - NORM(A)= 0.10292384D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.3168461D-05 conv= 1.00D-05. + RLE energy= -0.3196822200 + DE(Corr)= -0.31968222 E(CORR)= -107.31034474 Delta= 2.35D-07 + NORM(A)= 0.10305835D+01 Iteration Nr. 13 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.1043970D-05 conv= 1.00D-05. - RLE energy= -0.3001328817 - DE(Corr)= -0.30013295 E(CORR)= -107.29079548 Delta=-1.38D-07 - NORM(A)= 0.10292383D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.1898748D-05 conv= 1.00D-05. + RLE energy= -0.3196822572 + DE(Corr)= -0.31968232 E(CORR)= -107.31034484 Delta=-1.02D-07 + NORM(A)= 0.10305834D+01 Iteration Nr. 14 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 5.0016437D-06 conv= 1.00D-05. - RLE energy= -0.3001329172 - DE(Corr)= -0.30013292 E(CORR)= -107.29079544 Delta= 3.39D-08 - NORM(A)= 0.10292383D+01 - CI/CC converged in 14 iterations to DelEn= 3.39D-08 Conv= 1.00D-07 ErrA1= 5.00D-06 Conv= 1.00D-05 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.9752249D-06 conv= 1.00D-05. + RLE energy= -0.3196822795 + DE(Corr)= -0.31968228 E(CORR)= -107.31034480 Delta= 3.94D-08 + NORM(A)= 0.10305834D+01 + CI/CC converged in 14 iterations to DelEn= 3.94D-08 Conv= 1.00D-07 ErrA1= 4.98D-06 Conv= 1.00D-05 Largest amplitude= 1.75D-02 - Time for triples= 212.83 seconds. - T4(CCSD)= -0.10033631D-01 - T5(CCSD)= 0.71645903D-03 - CCSD(T)= -0.10730011261D+03 + Time for triples= 12552.17 seconds. + T4(CCSD)= -0.10217198D-01 + T5(CCSD)= 0.74010843D-03 + CCSD(T)= -0.10731982189D+03 Discarding MO integrals. - Leave Link 913 at Sat Mar 30 12:34:30 2019, MaxMem= 33554432 cpu: 226.6 + Leave Link 913 at Mon Apr 1 17:11:12 2019, MaxMem= 13421772800 cpu: 13375.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -929,37 +925,37 @@ 18 10D 0 -0.00551 0.00000 0.00000 -0.12401 0.00000 19 10D+1 0.00000 -0.03405 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 -0.03405 0.00000 0.00000 - 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86 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 87 12D-2 0.49706 0.00000 0.00000 0.00000 0.00000 + 84 12D+1 0.00000 0.00000 0.75731 0.00000 0.00000 + 85 12D-1 0.00000 0.00000 0.00000 0.75731 0.00000 + 86 12D+2 0.49706 0.00000 0.00000 0.00000 0.00000 + 87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 13F 0 0.00000 0.14037 0.00000 0.00000 -0.00153 - 89 13F+1 0.00000 0.00000 0.00000 0.11803 0.00000 - 90 13F-1 0.00000 0.00000 0.11803 0.00000 0.00000 - 91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 92 13F-2 0.10866 0.00000 0.00000 0.00000 0.00000 + 89 13F+1 0.00000 0.00000 0.11803 0.00000 0.00000 + 90 13F-1 0.00000 0.00000 0.00000 0.11803 0.00000 + 91 13F+2 0.10866 0.00000 0.00000 0.00000 0.00000 + 92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 95 14F 0 0.00000 -0.10648 0.00000 0.00000 0.00289 - 96 14F+1 0.00000 0.00000 0.00000 -0.09845 0.00000 - 97 14F-1 0.00000 0.00000 -0.09845 0.00000 0.00000 - 98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 99 14F-2 -0.08008 0.00000 0.00000 0.00000 0.00000 + 96 14F+1 0.00000 0.00000 -0.09845 0.00000 0.00000 + 97 14F-1 0.00000 0.00000 0.00000 -0.09845 0.00000 + 98 14F+2 -0.08008 0.00000 0.00000 0.00000 0.00000 + 99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 102 15G 0 0.00000 0.01540 0.00000 0.00000 -0.00047 - 103 15G+1 0.00000 0.00000 0.00000 0.00888 0.00000 - 104 15G-1 0.00000 0.00000 0.00888 0.00000 0.00000 - 105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000 - 106 15G-2 0.00609 0.00000 0.00000 0.00000 0.00000 + 103 15G+1 0.00000 0.00000 0.00888 0.00000 0.00000 + 104 15G-1 0.00000 0.00000 0.00000 0.00888 0.00000 + 105 15G+2 0.00609 0.00000 0.00000 0.00000 0.00000 + 106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000 108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000 109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000 @@ -7180,7 +7176,7 @@ XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.137774610674D+00 E-N=-2.764931944130D+02 KE= 1.069766285773D+02 Symmetry A1 KE= 9.546154335283D+01 - Symmetry A2 KE=-4.869568797385D-52 + Symmetry A2 KE= 7.261713184064D-52 Symmetry B1 KE= 5.757542612241D+00 Symmetry B2 KE= 5.757542612241D+00 Orbital energies and kinetic energies (alpha): @@ -7332,18 +7328,18 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Mar 30 12:34:31 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 601 at Mon Apr 1 17:11:13 2019, MaxMem= 13421772800 cpu: 7.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\F1Li1\LOOS\30-Mar-2019\0\ - \#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\Li\F,1,1.56359565\\Ver - sion=ES64L-G09RevD.01\State=1-SG\HF=-106.9906625\MP2=-107.2955168\MP3= - -107.2876981\PUHF=-106.9906625\PMP2-0=-107.2955168\MP4SDQ=-107.2923651 - \CCSD=-107.2907954\CCSD(T)=-107.3001126\RMSD=1.375e-09\PG=C*V [C*(Li1F - 1)]\\@ + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-RW\CC-pVQZ\F1Li1\LOOS\01-Apr-2019\0\ + \#p ROCCSD(T,Window=(2,0)) cc-pVQZ pop=full gfprint\\G2\\0,1\Li\F,1,1. + 56359565\\Version=ES64L-G09RevD.01\State=1-SG\HF=-106.9906625\MP2=-107 + .3124757\MP3=-107.3068415\PUHF=-106.9906625\PMP2-0=-107.3124757\MP4SDQ + =-107.3118594\CCSD=-107.3103448\CCSD(T)=-107.3198219\RMSD=1.375e-09\PG + =C*V [C*(Li1F1)]\\@ - "PERFECTION IS NOT AN ACCIDENT" - -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY - Job cpu time: 0 days 0 hours 4 minutes 2.7 seconds. - File lengths (MBytes): RWF= 208 Int= 0 D2E= 0 Chk= 2 Scr= 1 - Normal termination of Gaussian 09 at Sat Mar 30 12:34:31 2019. + THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE + HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. + Job cpu time: 0 days 3 hours 46 minutes 57.2 seconds. + File lengths (MBytes): RWF= 243 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Mon Apr 1 17:11:13 2019. diff --git a/G09/Mixed_core/Molecules/vqz/Mixed_core.tgz b/G09/Mixed_core/Molecules/vqz/Mixed_core.tgz new file mode 100644 index 0000000..b9bf0f4 Binary files /dev/null and b/G09/Mixed_core/Molecules/vqz/Mixed_core.tgz differ diff --git a/G09/Mixed_core/Molecules/vqz/NaCl.out b/G09/Mixed_core/Molecules/vqz/NaCl.out index 773cbeb..d83ea0d 100644 --- a/G09/Mixed_core/Molecules/vqz/NaCl.out +++ b/G09/Mixed_core/Molecules/vqz/NaCl.out @@ -2,8 +2,8 @@ Input=NaCl.inp Output=NaCl.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-49392.inp" -scrdir="/mnt/beegfs/tmpdir/42176/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 49393. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42499/Gau-71758.inp" -scrdir="/mnt/beegfs/tmpdir/42499/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 71759. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +76,24 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 30-Mar-2019 + 1-Apr-2019 ****************************************** - ------------------------------------- - #p ROCCSD(T) cc-pVQZ pop=full gfprint - ------------------------------------- + %mem=100GB + %nproc=24 + Will use up to 24 processors via shared memory. + -------------------------------------------------- + #p ROCCSD(T,Window=(7,0)) cc-pVQZ pop=full gfprint + -------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 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; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Sat Mar 30 15:08:19 2019, MaxMem= 0 cpu: 0.0 + Leave Link 1 at Mon Apr 1 17:11:13 2019, MaxMem= 13421772800 cpu: 1.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -116,7 +119,7 @@ NQMom= 10.4000000 -8.1650000 NMagM= 2.2175200 0.8218740 AtZNuc= 11.0000000 17.0000000 - Leave Link 101 at Sat Mar 30 15:08:19 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 101 at Mon Apr 1 17:11:13 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -141,7 +144,7 @@ 2 17 0 0.000000 0.000000 0.927443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.5375350 6.5375350 - Leave Link 202 at Sat Mar 30 15:08:19 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Mon Apr 1 17:11:13 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -310,17 +313,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Mar 30 15:08:19 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Mon Apr 1 17:11:13 2019, MaxMem= 13421772800 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 118 RedAO= T EigKep= 1.68D-03 NBF= 48 14 28 28 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 48 14 28 28 - Leave Link 302 at Sat Mar 30 15:08:19 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Mon Apr 1 17:11:14 2019, MaxMem= 13421772800 cpu: 5.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Sat Mar 30 15:08:19 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Mon Apr 1 17:11:14 2019, MaxMem= 13421772800 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 2.61D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. @@ -331,7 +334,7 @@ wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. - Harris En= -620.832330058384 + Harris En= -620.832330058383 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) @@ -349,14 +352,14 @@ (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. - Leave Link 401 at Sat Mar 30 15:08:19 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 401 at Mon Apr 1 17:11:14 2019, MaxMem= 13421772800 cpu: 7.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=31022828. - IVT= 86308 IEndB= 86308 NGot= 33554432 MDV= 20914955 - LenX= 20914955 LenY= 20892610 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=31025492. + IVT= 88972 IEndB= 88972 NGot= 13421772800 MDV= 13409130659 + LenX= 13409130659 LenY= 13409108314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. @@ -368,9 +371,9 @@ Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -621.401864234823 + E= -621.401864234822 DIIS: error= 6.42D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -621.401864234823 IErMin= 1 ErrMin= 6.42D-02 + NSaved= 1 IEnMin= 1 EnMin= -621.401864234822 IErMin= 1 ErrMin= 6.42D-02 ErrMax= 6.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-01 BMatP= 2.14D-01 IDIUse=3 WtCom= 3.58D-01 WtEn= 6.42D-01 Coeff-Com: 0.100D+01 @@ -382,9 +385,9 @@ RMSDP=2.85D-03 MaxDP=1.10D-01 OVMax= 7.29D-02 Cycle 2 Pass 1 IDiag 1: - E= -621.431095808018 Delta-E= -0.029231573195 Rises=F Damp=T + E= -621.431095808019 Delta-E= -0.029231573197 Rises=F Damp=T DIIS: error= 3.26D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -621.431095808018 IErMin= 2 ErrMin= 3.26D-02 + NSaved= 2 IEnMin= 2 EnMin= -621.431095808019 IErMin= 2 ErrMin= 3.26D-02 ErrMax= 3.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-02 BMatP= 2.14D-01 IDIUse=3 WtCom= 6.74D-01 WtEn= 3.26D-01 Coeff-Com: -0.964D+00 0.196D+01 @@ -406,9 +409,9 @@ RMSDP=1.09D-04 MaxDP=2.66D-03 DE=-2.73D-02 OVMax= 2.53D-03 Cycle 4 Pass 1 IDiag 1: - E= -621.458493053256 Delta-E= -0.000090429987 Rises=F Damp=F + E= -621.458493053259 Delta-E= -0.000090429989 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -621.458493053256 IErMin= 4 ErrMin= 1.38D-04 + NSaved= 4 IEnMin= 4 EnMin= -621.458493053259 IErMin= 4 ErrMin= 1.38D-04 ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 1.65D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: 0.717D-02-0.172D-01-0.603D-01 0.107D+01 @@ -418,9 +421,9 @@ RMSDP=2.39D-05 MaxDP=4.14D-04 DE=-9.04D-05 OVMax= 9.14D-04 Cycle 5 Pass 1 IDiag 1: - E= -621.458495468925 Delta-E= -0.000002415669 Rises=F Damp=F + E= -621.458495468927 Delta-E= -0.000002415668 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -621.458495468925 IErMin= 5 ErrMin= 2.98D-05 + NSaved= 5 IEnMin= 5 EnMin= -621.458495468927 IErMin= 5 ErrMin= 2.98D-05 ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-08 BMatP= 1.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-03 0.105D-03 0.525D-02-0.277D+00 0.127D+01 @@ -429,9 +432,9 @@ RMSDP=6.94D-06 MaxDP=1.96D-04 DE=-2.42D-06 OVMax= 4.13D-04 Cycle 6 Pass 1 IDiag 1: - E= -621.458495739880 Delta-E= -0.000000270956 Rises=F Damp=F + E= -621.458495739879 Delta-E= -0.000000270953 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -621.458495739880 IErMin= 6 ErrMin= 1.33D-05 + NSaved= 6 IEnMin= 6 EnMin= -621.458495739879 IErMin= 6 ErrMin= 1.33D-05 ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-09 BMatP= 8.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-03 0.642D-03 0.256D-02-0.486D-01-0.195D-02 0.105D+01 @@ -440,9 +443,9 @@ RMSDP=1.73D-06 MaxDP=5.52D-05 DE=-2.71D-07 OVMax= 1.08D-04 Cycle 7 Pass 1 IDiag 1: - E= -621.458495756036 Delta-E= -0.000000016156 Rises=F Damp=F + E= -621.458495756039 Delta-E= -0.000000016159 Rises=F Damp=F DIIS: error= 3.19D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -621.458495756036 IErMin= 7 ErrMin= 3.19D-06 + NSaved= 7 IEnMin= 7 EnMin= -621.458495756039 IErMin= 7 ErrMin= 3.19D-06 ErrMax= 3.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-10 BMatP= 4.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.402D-04-0.150D-03-0.679D-03 0.246D-01-0.106D+00-0.568D-01 @@ -453,9 +456,9 @@ RMSDP=5.41D-07 MaxDP=1.71D-05 DE=-1.62D-08 OVMax= 3.15D-05 Cycle 8 Pass 1 IDiag 1: - E= -621.458495757332 Delta-E= -0.000000001296 Rises=F Damp=F + E= -621.458495757334 Delta-E= -0.000000001295 Rises=F Damp=F DIIS: error= 7.99D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -621.458495757332 IErMin= 8 ErrMin= 7.99D-07 + NSaved= 8 IEnMin= 8 EnMin= -621.458495757334 IErMin= 8 ErrMin= 7.99D-07 ErrMax= 7.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 4.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-04-0.359D-04 0.586D-04-0.261D-02 0.225D-01-0.374D-01 @@ -466,9 +469,9 @@ RMSDP=9.79D-08 MaxDP=2.19D-06 DE=-1.30D-09 OVMax= 4.51D-06 Cycle 9 Pass 1 IDiag 1: - E= -621.458495757366 Delta-E= -0.000000000034 Rises=F Damp=F + E= -621.458495757367 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -621.458495757366 IErMin= 9 ErrMin= 1.16D-07 + NSaved= 9 IEnMin= 9 EnMin= -621.458495757367 IErMin= 9 ErrMin= 1.16D-07 ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-13 BMatP= 1.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.804D-05 0.158D-04-0.416D-05 0.640D-04-0.308D-02 0.927D-02 @@ -476,12 +479,12 @@ Coeff: -0.804D-05 0.158D-04-0.416D-05 0.640D-04-0.308D-02 0.927D-02 Coeff: 0.398D-01-0.361D+00 0.131D+01 Gap= 0.334 Goal= None Shift= 0.000 - RMSDP=2.41D-08 MaxDP=6.64D-07 DE=-3.37D-11 OVMax= 8.44D-07 + RMSDP=2.41D-08 MaxDP=6.64D-07 DE=-3.33D-11 OVMax= 8.44D-07 Cycle 10 Pass 1 IDiag 1: - E= -621.458495757369 Delta-E= -0.000000000003 Rises=F Damp=F + E= -621.458495757370 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -621.458495757369 IErMin=10 ErrMin= 1.69D-08 + NSaved=10 IEnMin=10 EnMin= -621.458495757370 IErMin=10 ErrMin= 1.69D-08 ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-14 BMatP= 3.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.927D-06-0.205D-05 0.294D-06 0.706D-04-0.321D-04-0.107D-02 @@ -489,7 +492,7 @@ Coeff: 0.927D-06-0.205D-05 0.294D-06 0.706D-04-0.321D-04-0.107D-02 Coeff: -0.165D-04 0.357D-01-0.324D+00 0.129D+01 Gap= 0.334 Goal= None Shift= 0.000 - RMSDP=3.47D-09 MaxDP=7.56D-08 DE=-3.41D-12 OVMax= 2.08D-07 + RMSDP=3.47D-09 MaxDP=7.56D-08 DE=-2.96D-12 OVMax= 2.08D-07 SCF Done: E(ROHF) = -621.458495757 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.9999 @@ -498,7 +501,7 @@ KE= 6.215086834039D+02 PE=-1.570703680720D+03 EE= 2.858195078977D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Sat Mar 30 15:08:25 2019, MaxMem= 33554432 cpu: 5.0 + Leave Link 502 at Mon Apr 1 17:11:17 2019, MaxMem= 13421772800 cpu: 61.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 @@ -510,65 +513,58 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 2.61D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 4.97D-04 - Largest core mixing into a valence orbital is 3.93D-04 - Largest valence mixing into a core orbital is 4.97D-04 - Largest core mixing into a valence orbital is 3.93D-04 - Range of M.O.s used for correlation: 11 118 - NBasis= 118 NAE= 14 NBE= 14 NFC= 10 NFV= 0 - NROrb= 108 NOA= 4 NOB= 4 NVA= 104 NVB= 104 + Range of M.O.s used for correlation: 7 118 + NBasis= 118 NAE= 14 NBE= 14 NFC= 6 NFV= 0 + NROrb= 112 NOA= 8 NOB= 8 NVA= 104 NVB= 104 **** Warning!!: The largest alpha MO coefficient is 0.12526683D+02 **** Warning!!: The largest beta MO coefficient is 0.12526683D+02 - Singles contribution to E2= -0.7020303888D-15 - Leave Link 801 at Sat Mar 30 15:08:28 2019, MaxMem= 33554432 cpu: 3.3 + Singles contribution to E2= -0.7060726129D-15 + Leave Link 801 at Mon Apr 1 17:11:19 2019, MaxMem= 13421772800 cpu: 44.1 (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. - ModeAB= 2 MOrb= 4 LenV= 32907114 - LASXX= 617764 LTotXX= 617764 LenRXX= 617764 - LTotAB= 639378 MaxLAS= 4763232 LenRXY= 4763232 - NonZer= 4982688 LenScr= 7929856 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 13310852 + ModeAB= 2 MOrb= 8 LenV= 13421110842 + LASXX= 1351642 LTotXX= 1351642 LenRXX= 1351642 + LTotAB= 1402588 MaxLAS= 9879296 LenRXY= 9879296 + NonZer= 10334464 LenScr= 15925248 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 27156186 MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 1 - JobTyp=1 Pass 1: I= 1 to 4. + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 8. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 2 MOrb= 4 LenV= 32907114 - LASXX= 617764 LTotXX= 617764 LenRXX= 4763232 - LTotAB= 592440 MaxLAS= 4763232 LenRXY= 592440 - NonZer= 4982688 LenScr= 7929856 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 13285528 + ModeAB= 2 MOrb= 8 LenV= 13421110842 + LASXX= 1351642 LTotXX= 1351642 LenRXX= 9879296 + LTotAB= 1207500 MaxLAS= 9879296 LenRXY= 1207500 + NonZer= 10334464 LenScr= 15925248 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 27012044 MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 1 - JobTyp=2 Pass 1: I= 1 to 4. + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 8. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.1071820517D-01 E2= -0.2643664287D-01 - alpha-beta T2 = 0.5961404194D-01 E2= -0.1697163504D+00 - beta-beta T2 = 0.1071820517D-01 E2= -0.2643664287D-01 - ANorm= 0.1039735761D+01 - E2 = -0.2225896362D+00 EUMP2 = -0.62168108539353D+03 + alpha-alpha T2 = 0.1103404279D-01 E2= -0.2794590972D-01 + alpha-beta T2 = 0.6135463590D-01 E2= -0.1796917335D+00 + beta-beta T2 = 0.1103404279D-01 E2= -0.2794590972D-01 + ANorm= 0.1040875940D+01 + E2 = -0.2355835530D+00 EUMP2 = -0.62169407931034D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.62145849576D+03 E(PMP2)= -0.62168108539D+03 - Leave Link 804 at Sat Mar 30 15:08:45 2019, MaxMem= 33554432 cpu: 16.5 + E(PUHF)= -0.62145849576D+03 E(PMP2)= -0.62169407931D+03 + Leave Link 804 at Mon Apr 1 17:11:29 2019, MaxMem= 13421772800 cpu: 239.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) - CIDS: MDV= 33554432. - Frozen-core window: NFC= 10 NFV= 0. + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. @@ -583,115 +579,115 @@ Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - MP4(R+Q)= 0.24139492D-01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + MP4(R+Q)= 0.24695168D-01 Maximum subspace dimension= 5 - Norm of the A-vectors is 5.2963597D-02 conv= 1.00D-05. - RLE energy= -0.2161375154 - E3= -0.17494763D-01 EROMP3= -0.62169858016D+03 - E4(SDQ)= 0.19513889D-02 ROMP4(SDQ)= -0.62169662877D+03 + Norm of the A-vectors is 5.6116003D-02 conv= 1.00D-05. + RLE energy= -0.2290530566 + E3= -0.17978482D-01 EROMP3= -0.62171205779D+03 + E4(SDQ)= 0.16447324D-02 ROMP4(SDQ)= -0.62171041306D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.21594491 E(Corr)= -621.67444066 - NORM(A)= 0.10369903D+01 + DE(Corr)= -0.22886687 E(Corr)= -621.68736262 + NORM(A)= 0.10381036D+01 Iteration Nr. 2 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.6526004D-01 conv= 1.00D-05. - RLE energy= -0.2270827630 - DE(Corr)= -0.23331717 E(CORR)= -621.69181292 Delta=-1.74D-02 - NORM(A)= 0.10408724D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.0551411D-01 conv= 1.00D-05. + RLE energy= -0.2397337791 + DE(Corr)= -0.24671706 E(CORR)= -621.70521281 Delta=-1.79D-02 + NORM(A)= 0.10418183D+01 Iteration Nr. 3 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 8.1711125D-02 conv= 1.00D-05. - RLE energy= -0.2327535677 - DE(Corr)= -0.23556234 E(CORR)= -621.69405809 Delta=-2.25D-03 - NORM(A)= 0.10432691D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.0569155D-01 conv= 1.00D-05. + RLE energy= -0.2480426373 + DE(Corr)= -0.24906200 E(CORR)= -621.70755776 Delta=-2.34D-03 + NORM(A)= 0.10452378D+01 Iteration Nr. 4 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 4.1917866D-02 conv= 1.00D-05. - RLE energy= -0.2374708906 - DE(Corr)= -0.23660153 E(CORR)= -621.69509728 Delta=-1.04D-03 - NORM(A)= 0.10453967D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.7784967D-02 conv= 1.00D-05. + RLE energy= -0.2510002431 + DE(Corr)= -0.25064815 E(CORR)= -621.70914391 Delta=-1.59D-03 + NORM(A)= 0.10466390D+01 Iteration Nr. 5 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 5.7012976D-03 conv= 1.00D-05. - RLE energy= -0.2369526302 - DE(Corr)= -0.23763614 E(CORR)= -621.69613189 Delta=-1.03D-03 - NORM(A)= 0.10452148D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 7.9952423D-03 conv= 1.00D-05. + RLE energy= -0.2506071018 + DE(Corr)= -0.25138260 E(CORR)= -621.70987836 Delta=-7.34D-04 + NORM(A)= 0.10465240D+01 Iteration Nr. 6 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 5.9491554D-03 conv= 1.00D-05. - RLE energy= -0.2376863426 - DE(Corr)= -0.23753577 E(CORR)= -621.69603152 Delta= 1.00D-04 - NORM(A)= 0.10455646D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 8.5147397D-03 conv= 1.00D-05. + RLE energy= -0.2514968124 + DE(Corr)= -0.25130413 E(CORR)= -621.70979988 Delta= 7.85D-05 + NORM(A)= 0.10469509D+01 Iteration Nr. 7 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 6.6728524D-04 conv= 1.00D-05. - RLE energy= -0.2376831225 - DE(Corr)= -0.23768295 E(CORR)= -621.69617870 Delta=-1.47D-04 - NORM(A)= 0.10455684D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 9.6238797D-04 conv= 1.00D-05. + RLE energy= -0.2514914760 + DE(Corr)= -0.25149228 E(CORR)= -621.70998803 Delta=-1.88D-04 + NORM(A)= 0.10469567D+01 Iteration Nr. 8 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 3.2352773D-04 conv= 1.00D-05. - RLE energy= -0.2376818238 - DE(Corr)= -0.23768281 E(CORR)= -621.69617857 Delta= 1.33D-07 - NORM(A)= 0.10455696D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 4.8843526D-04 conv= 1.00D-05. + RLE energy= -0.2514915154 + DE(Corr)= -0.25149226 E(CORR)= -621.70998802 Delta= 1.33D-08 + NORM(A)= 0.10469570D+01 Iteration Nr. 9 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.0400496D-04 conv= 1.00D-05. - RLE energy= -0.2376826998 - DE(Corr)= -0.23768263 E(CORR)= -621.69617839 Delta= 1.82D-07 - NORM(A)= 0.10455700D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.7973383D-04 conv= 1.00D-05. + RLE energy= -0.2514918452 + DE(Corr)= -0.25149180 E(CORR)= -621.70998755 Delta= 4.67D-07 + NORM(A)= 0.10469583D+01 Iteration Nr. 10 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 4.7883917D-05 conv= 1.00D-05. - RLE energy= -0.2376825927 - DE(Corr)= -0.23768260 E(CORR)= -621.69617836 Delta= 3.06D-08 - NORM(A)= 0.10455700D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 6.1321225D-05 conv= 1.00D-05. + RLE energy= -0.2514917666 + DE(Corr)= -0.25149177 E(CORR)= -621.70998753 Delta= 2.48D-08 + NORM(A)= 0.10469583D+01 Iteration Nr. 11 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.5368186D-05 conv= 1.00D-05. - RLE energy= -0.2376826584 - DE(Corr)= -0.23768265 E(CORR)= -621.69617841 Delta=-5.43D-08 - NORM(A)= 0.10455699D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.0751557D-05 conv= 1.00D-05. + RLE energy= -0.2514918347 + DE(Corr)= -0.25149183 E(CORR)= -621.70998758 Delta=-5.52D-08 + NORM(A)= 0.10469583D+01 Iteration Nr. 12 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 7.0264962D-06 conv= 1.00D-05. - RLE energy= -0.2376826587 - DE(Corr)= -0.23768265 E(CORR)= -621.69617841 Delta= 7.98D-11 - NORM(A)= 0.10455699D+01 - CI/CC converged in 12 iterations to DelEn= 7.98D-11 Conv= 1.00D-07 ErrA1= 7.03D-06 Conv= 1.00D-05 - Largest amplitude= 3.05D-02 - Time for triples= 166.85 seconds. - T4(CCSD)= -0.10348999D-01 - T5(CCSD)= 0.44835421D-04 - CCSD(T)= -0.62170648257D+03 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 7.8430323D-06 conv= 1.00D-05. + RLE energy= -0.2514918804 + DE(Corr)= -0.25149187 E(CORR)= -621.70998763 Delta=-4.43D-08 + NORM(A)= 0.10469583D+01 + CI/CC converged in 12 iterations to DelEn=-4.43D-08 Conv= 1.00D-07 ErrA1= 7.84D-06 Conv= 1.00D-05 + Largest amplitude= 3.04D-02 + Time for triples= 14375.20 seconds. + T4(CCSD)= -0.10731280D-01 + T5(CCSD)= 0.70594039D-04 + CCSD(T)= -0.62172064831D+03 Discarding MO integrals. - 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99 15F+2 0.00000 0.00000 0.00000 -0.16913 0.00000 - 100 15F-2 0.00000 0.00000 -0.16913 0.00000 0.00000 + 99 15F+2 0.00000 0.00000 -0.16913 0.00000 0.00000 + 100 15F-2 0.00000 0.00000 0.00000 -0.16913 0.00000 101 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 102 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 103 16F 0 0.00000 -0.19804 0.00000 0.00000 0.00000 104 16F+1 0.00000 0.00000 0.00000 0.00000 0.66417 105 16F-1 -0.23055 0.00000 0.00000 0.00000 0.00000 - 106 16F+2 0.00000 0.00000 0.00000 0.37966 0.00000 - 107 16F-2 0.00000 0.00000 0.37966 0.00000 0.00000 + 106 16F+2 0.00000 0.00000 0.37966 0.00000 0.00000 + 107 16F-2 0.00000 0.00000 0.00000 0.37966 0.00000 108 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 109 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 110 17G 0 0.00000 0.99338 0.00000 0.00000 0.00000 111 17G+1 0.00000 0.00000 0.00000 0.00000 0.06187 112 17G-1 0.98599 0.00000 0.00000 0.00000 0.00000 - 113 17G+2 0.00000 0.00000 0.00000 -0.03397 0.00000 - 114 17G-2 0.00000 0.00000 -0.03397 0.00000 0.00000 + 113 17G+2 0.00000 0.00000 -0.03397 0.00000 0.00000 + 114 17G-2 0.00000 0.00000 0.00000 -0.03397 0.00000 115 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000 116 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000 117 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000 @@ -3328,22 +3324,22 @@ 39 15F-1 0.10463 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 -0.13514 - 42 15F+3 0.00000 0.00000 0.00000 -0.00220 0.00000 - 43 15F-3 0.00000 0.00000 -0.00220 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 -0.00220 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 -0.00220 0.00000 44 16F 0 0.00000 -0.12519 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 -0.39564 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 -0.07041 - 49 16F+3 0.00000 0.00000 0.00000 0.03486 0.00000 - 50 16F-3 0.00000 0.00000 0.03486 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.03486 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.03486 0.00000 51 17G 0 0.00000 -0.23010 0.00000 0.00000 0.00000 52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 17G-1 -0.09827 0.00000 0.00000 0.00000 0.00000 54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 17G-2 0.00000 0.00000 0.00000 0.00000 -0.21126 - 56 17G+3 0.00000 0.00000 0.00000 0.06782 0.00000 - 57 17G-3 0.00000 0.00000 0.06782 0.00000 0.00000 + 56 17G+3 0.00000 0.00000 0.06782 0.00000 0.00000 + 57 17G-3 0.00000 0.00000 0.00000 0.06782 0.00000 58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000 59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000 60 2 Cl 1S 0.00000 -0.01510 0.00000 0.00000 0.00000 @@ -3387,22 +3383,22 @@ 98 15F-1 -0.35190 0.00000 0.00000 0.00000 0.00000 99 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 100 15F-2 0.00000 0.00000 0.00000 0.00000 -0.81785 - 101 15F+3 0.00000 0.00000 0.00000 -0.71007 0.00000 - 102 15F-3 0.00000 0.00000 -0.71007 0.00000 0.00000 + 101 15F+3 0.00000 0.00000 -0.71007 0.00000 0.00000 + 102 15F-3 0.00000 0.00000 0.00000 -0.71007 0.00000 103 16F 0 0.00000 0.59781 0.00000 0.00000 0.00000 104 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 105 16F-1 0.66417 0.00000 0.00000 0.00000 0.00000 106 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 107 16F-2 0.00000 0.00000 0.00000 0.00000 1.23274 - 108 16F+3 0.00000 0.00000 0.00000 1.26823 0.00000 - 109 16F-3 0.00000 0.00000 1.26823 0.00000 0.00000 + 108 16F+3 0.00000 0.00000 1.26823 0.00000 0.00000 + 109 16F-3 0.00000 0.00000 0.00000 1.26823 0.00000 110 17G 0 0.00000 0.09959 0.00000 0.00000 0.00000 111 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000 112 17G-1 0.06187 0.00000 0.00000 0.00000 0.00000 113 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000 114 17G-2 0.00000 0.00000 0.00000 0.00000 0.16392 - 115 17G+3 0.00000 0.00000 0.00000 0.04401 0.00000 - 116 17G-3 0.00000 0.00000 0.04401 0.00000 0.00000 + 115 17G+3 0.00000 0.00000 0.04401 0.00000 0.00000 + 116 17G-3 0.00000 0.00000 0.00000 0.04401 0.00000 117 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000 118 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 @@ -8236,7 +8232,7 @@ XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.191699366092D+01 E-N=-1.570703680724D+03 KE= 6.215086834039D+02 Symmetry A1 KE= 5.072206980509D+02 - Symmetry A2 KE=-1.896744291372D-51 + Symmetry A2 KE= 1.972868884815D-51 Symmetry B1 KE= 5.714399267654D+01 Symmetry B2 KE= 5.714399267654D+01 Orbital energies and kinetic energies (alpha): @@ -8396,18 +8392,19 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Mar 30 15:22:45 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 601 at Mon Apr 1 17:22:45 2019, MaxMem= 13421772800 cpu: 8.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\Cl1Na1\LOOS\30-Mar-2019\0 - \\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\Na\Cl,1,2.3607642\\Ve - rsion=ES64L-G09RevD.01\State=1-SG\HF=-621.4584958\MP2=-621.6810854\MP3 - =-621.6985802\PUHF=-621.4584958\PMP2-0=-621.6810854\MP4SDQ=-621.696628 - 8\CCSD=-621.6961784\CCSD(T)=-621.7064826\RMSD=3.468e-09\PG=C*V [C*(Na1 - Cl1)]\\@ + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-RW\CC-pVQZ\Cl1Na1\LOOS\01-Apr-2019\0 + \\#p ROCCSD(T,Window=(7,0)) cc-pVQZ pop=full gfprint\\G2\\0,1\Na\Cl,1, + 2.3607642\\Version=ES64L-G09RevD.01\State=1-SG\HF=-621.4584958\MP2=-62 + 1.6940793\MP3=-621.7120578\PUHF=-621.4584958\PMP2-0=-621.6940793\MP4SD + Q=-621.7104131\CCSD=-621.7099876\CCSD(T)=-621.7206483\RMSD=3.468e-09\P + G=C*V [C*(Na1Cl1)]\\@ - Children are likely to live up to what you believe of them. - -- Lady Bird Johnson - Job cpu time: 0 days 0 hours 3 minutes 25.7 seconds. - File lengths (MBytes): RWF= 224 Int= 0 D2E= 0 Chk= 2 Scr= 1 - Normal termination of Gaussian 09 at Sat Mar 30 15:22:45 2019. + REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: + THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. + -- G. B. SHAW (1903) + Job cpu time: 0 days 4 hours 26 minutes 16.2 seconds. + File lengths (MBytes): RWF= 377 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Mon Apr 1 17:22:45 2019. diff --git a/G09/Mixed_core/Molecules/vqz/copy.sh b/G09/Mixed_core/Molecules/vqz/copy.sh new file mode 100755 index 0000000..027ded3 --- /dev/null +++ b/G09/Mixed_core/Molecules/vqz/copy.sh @@ -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 diff --git a/G09/Mixed_core/Molecules/vtz/BeH.out b/G09/Mixed_core/Molecules/vtz/BeH.out index 24d4bae..f5dd79f 100644 --- a/G09/Mixed_core/Molecules/vtz/BeH.out +++ b/G09/Mixed_core/Molecules/vtz/BeH.out @@ -2,8 +2,8 @@ Input=BeH.inp Output=BeH.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-187770.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 187771. + /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= 47614. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +76,21 @@ ****************************************** 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; 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; 4//1; 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; 6/7=3/1; 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) -- G2 @@ -116,7 +116,7 @@ NQMom= 5.2880000 0.0000000 NMagM= -1.1779000 2.7928460 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) Input orientation: --------------------------------------------------------------------- @@ -141,7 +141,7 @@ 2 1 0 0.000000 0.000000 -1.075046 --------------------------------------------------------------------- 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) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -214,17 +214,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. 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) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 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 - 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) 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) 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. @@ -245,7 +245,7 @@ (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (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) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -422,7 +422,7 @@ KE= 1.514907235852D+01 PE=-3.793262457815D+01 EE= 6.056330809826D+00 Annihilation of the first spin contaminant: 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) Windowed orbitals will be sorted by symmetry type. 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 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 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 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 4.74D-04 - Largest core mixing into a valence orbital is 7.25D-05 - 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 + Range of M.O.s used for correlation: 1 44 + NBasis= 44 NAE= 3 NBE= 2 NFC= 0 NFV= 0 + NROrb= 44 NOA= 3 NOB= 2 NVA= 41 NVB= 42 + Singles contribution to E2= -0.1497116842D-03 + Leave Link 801 at Wed Mar 27 13:21:47 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 2 MOrb= 2 LenV= 33296402 - LASXX= 19919 LTotXX= 19919 LenRXX= 19919 - LTotAB= 22078 MaxLAS= 109650 LenRXY= 109650 - NonZer= 118680 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 850465 + ModeAB= 2 MOrb= 3 LenV= 33295682 + LASXX= 31848 LTotXX= 31848 LenRXX= 31848 + LTotAB= 35370 MaxLAS= 168300 LenRXY= 168300 + NonZer= 182160 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 921044 MaxDsk= -1 SrtSym= F ITran= 4 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. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 2 MOrb= 1 LenV= 33296402 - LASXX= 10110 LTotXX= 10110 LenRXX= 54825 - LTotAB= 10059 MaxLAS= 54825 LenRXY= 10059 - NonZer= 59340 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 785780 + ModeAB= 2 MOrb= 2 LenV= 33295682 + LASXX= 21586 LTotXX= 21586 LenRXX= 112200 + LTotAB= 20391 MaxLAS= 112200 LenRXY= 20391 + NonZer= 121440 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 853487 MaxDsk= -1 SrtSym= F ITran= 4 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. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.8953146022D-03 E2= -0.1500133132D-02 - alpha-beta T2 = 0.1404460372D-01 E2= -0.3143371557D-01 - beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 - ANorm= 0.1007525942D+01 - E2 = -0.3307738426D-01 EUMP2 = -0.15185140817836D+02 + alpha-alpha T2 = 0.9573670567D-03 E2= -0.1950193256D-02 + alpha-beta T2 = 0.1461053001D-01 E2= -0.3753703344D-01 + beta-beta T2 = 0.2471634161D-04 E2= -0.1828693019D-03 + ANorm= 0.1007850319D+01 + E2 = -0.3981980768D-01 EUMP2 = -0.15191883241252D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 - E(PUHF)= -0.15152063434D+02 E(PMP2)= -0.15185140818D+02 - Leave Link 804 at Tue Mar 26 10:58:39 2019, MaxMem= 33554432 cpu: 0.5 + E(PUHF)= -0.15152063434D+02 E(PMP2)= -0.15191883241D+02 + 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) CIDS: MDV= 33554432. - Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. @@ -501,107 +493,107 @@ Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - MP4(R+Q)= 0.74252182D-02 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + MP4(R+Q)= 0.78255973D-02 Maximum subspace dimension= 5 - Norm of the A-vectors is 4.0431244D-03 conv= 1.00D-05. - RLE energy= -0.0325919194 - E3= -0.69297060D-02 EROMP3= -0.15192070524D+02 - E4(SDQ)= -0.19134566D-02 ROMP4(SDQ)= -0.15193983980D+02 + Norm of the A-vectors is 4.3407546D-03 conv= 1.00D-05. + RLE energy= -0.0393044298 + E3= -0.73007830D-02 EROMP3= -0.15199184024D+02 + E4(SDQ)= -0.19278353D-02 ROMP4(SDQ)= -0.15201111859D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.32584518E-01 E(Corr)= -15.184647951 - NORM(A)= 0.10072494D+01 + DE(Corr)= -0.39297522E-01 E(Corr)= -15.191360955 + NORM(A)= 0.10075613D+01 Iteration Nr. 2 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 5.9073212D-02 conv= 1.00D-05. - RLE energy= -0.0330347838 - DE(Corr)= -0.39404523E-01 E(CORR)= -15.191467956 Delta=-6.82D-03 - NORM(A)= 0.10075005D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 6.4010359D-02 conv= 1.00D-05. + RLE energy= -0.0398411997 + DE(Corr)= -0.46483962E-01 E(CORR)= -15.198547396 Delta=-7.19D-03 + NORM(A)= 0.10078507D+01 Iteration Nr. 3 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 5.6792407D-02 conv= 1.00D-05. - RLE energy= -0.0354350221 - DE(Corr)= -0.39543870E-01 E(CORR)= -15.191607304 Delta=-1.39D-04 - NORM(A)= 0.10090769D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 6.1032090D-02 conv= 1.00D-05. + RLE energy= -0.0433473630 + DE(Corr)= -0.46646676E-01 E(CORR)= -15.198710110 Delta=-1.63D-04 + NORM(A)= 0.10101230D+01 Iteration Nr. 4 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 4.3783833D-02 conv= 1.00D-05. - RLE energy= -0.0452285263 - DE(Corr)= -0.40356754E-01 E(CORR)= -15.192420188 Delta=-8.13D-04 - NORM(A)= 0.10192494D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 4.1000433D-02 conv= 1.00D-05. + RLE energy= -0.0546172201 + DE(Corr)= -0.47790726E-01 E(CORR)= -15.199854160 Delta=-1.14D-03 + NORM(A)= 0.10221934D+01 Iteration Nr. 5 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 1.2491750D-02 conv= 1.00D-05. - RLE energy= -0.0455820605 - DE(Corr)= -0.43794502E-01 E(CORR)= -15.195857935 Delta=-3.44D-03 - NORM(A)= 0.10200313D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 2.6682578D-02 conv= 1.00D-05. + RLE energy= -0.0518056092 + DE(Corr)= -0.51607171E-01 E(CORR)= -15.203670604 Delta=-3.82D-03 + NORM(A)= 0.10189426D+01 Iteration Nr. 6 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 1.4285132D-02 conv= 1.00D-05. - RLE energy= -0.0430608059 - DE(Corr)= -0.43936621E-01 E(CORR)= -15.196000054 Delta=-1.42D-04 - NORM(A)= 0.10168467D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 9.7489613D-03 conv= 1.00D-05. + RLE energy= -0.0501681274 + DE(Corr)= -0.50705138E-01 E(CORR)= -15.202768571 Delta= 9.02D-04 + NORM(A)= 0.10170862D+01 Iteration Nr. 7 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 3.1904070D-04 conv= 1.00D-05. - RLE energy= -0.0431027573 - DE(Corr)= -0.43077357E-01 E(CORR)= -15.195140791 Delta= 8.59D-04 - NORM(A)= 0.10169328D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 2.6652820D-04 conv= 1.00D-05. + RLE energy= -0.0501847045 + DE(Corr)= -0.50172003E-01 E(CORR)= -15.202235437 Delta= 5.33D-04 + NORM(A)= 0.10171228D+01 Iteration Nr. 8 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 1.2850041D-04 conv= 1.00D-05. - RLE energy= -0.0430906479 - DE(Corr)= -0.43095480E-01 E(CORR)= -15.195158914 Delta=-1.81D-05 - NORM(A)= 0.10169115D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.1816517D-04 conv= 1.00D-05. + RLE energy= -0.0501746689 + DE(Corr)= -0.50179125E-01 E(CORR)= -15.202242559 Delta=-7.12D-06 + NORM(A)= 0.10171045D+01 Iteration Nr. 9 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 2.9950324D-05 conv= 1.00D-05. - RLE energy= -0.0430905129 - DE(Corr)= -0.43090811E-01 E(CORR)= -15.195154244 Delta= 4.67D-06 - NORM(A)= 0.10169099D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 3.2436547D-05 conv= 1.00D-05. + RLE energy= -0.0501755935 + DE(Corr)= -0.50175169E-01 E(CORR)= -15.202238602 Delta= 3.96D-06 + NORM(A)= 0.10171057D+01 Iteration Nr. 10 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 7.0750738D-06 conv= 1.00D-05. - RLE energy= -0.0430904523 - DE(Corr)= -0.43090482E-01 E(CORR)= -15.195153916 Delta= 3.29D-07 - NORM(A)= 0.10169097D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 8.3143096D-06 conv= 1.00D-05. + RLE energy= -0.0501754377 + DE(Corr)= -0.50175435E-01 E(CORR)= -15.202238869 Delta=-2.66D-07 + NORM(A)= 0.10171059D+01 Iteration Nr. 11 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 2.0425964D-06 conv= 1.00D-05. - RLE energy= -0.0430904881 - DE(Corr)= -0.43090459E-01 E(CORR)= -15.195153893 Delta= 2.30D-08 - NORM(A)= 0.10169098D+01 - CI/CC converged in 11 iterations to DelEn= 2.30D-08 Conv= 1.00D-07 ErrA1= 2.04D-06 Conv= 1.00D-05 - Largest amplitude= 3.46D-02 - Time for triples= 1.14 seconds. - T4(CCSD)= -0.52966827D-03 - T5(CCSD)= -0.26208482D-05 - CCSD(T)= -0.15195686182D+02 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.9672827D-06 conv= 1.00D-05. + RLE energy= -0.0501754657 + DE(Corr)= -0.50175443E-01 E(CORR)= -15.202238876 Delta=-7.67D-09 + NORM(A)= 0.10171060D+01 + 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= 3.43D-02 + Time for triples= 6.27 seconds. + T4(CCSD)= -0.60478478D-03 + T5(CCSD)= 0.53767174D-07 + CCSD(T)= -0.15202843607D+02 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) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -1900,18 +1892,18 @@ --------------------------------------------------------------------------------- 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) - 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Be1H1(2)\LOOS\26-Mar-2019 - \0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34380733\\ - Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1520634\MP2=-15.1851408\MP3 - =-15.1920705\PUHF=-15.1520634\PMP2-0=-15.1851408\MP4SDQ=-15.193984\CCS - D=-15.1951539\CCSD(T)=-15.1956862\RMSD=2.406e-09\PG=C*V [C*(H1Be1)]\\@ + 1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\Be1H1(2)\LOOS\27-Mar-201 + 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2 + \\0,2\Be\H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.15 + 20634\MP2=-15.1918832\MP3=-15.199184\PUHF=-15.1520634\PMP2-0=-15.19188 + 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. - - -- ZIGGY - Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds. - File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 1 Scr= 1 - Normal termination of Gaussian 09 at Tue Mar 26 10:59:06 2019. + Everywhere is walking distance if you have the time. + -- Steven Wright + Job cpu time: 0 days 0 hours 0 minutes 10.9 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:24:20 2019. diff --git a/G09/Mixed_core/Molecules/vtz/Li2.out b/G09/Mixed_core/Molecules/vtz/Li2.out index 742aa78..218cfd1 100644 --- a/G09/Mixed_core/Molecules/vtz/Li2.out +++ b/G09/Mixed_core/Molecules/vtz/Li2.out @@ -2,8 +2,8 @@ Input=Li2.inp Output=Li2.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192878.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192879. + /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= 640. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -78,19 +78,19 @@ Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2019 ****************************************** - ------------------------------------- - #p ROCCSD(T) cc-pVTZ pop=full gfprint - ------------------------------------- + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint + ------------------------------------------------------------- 1/38=1/1; 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; 4//1; 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; 6/7=3/1; 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) -- G2 @@ -116,7 +116,7 @@ NQMom= -4.0100000 -4.0100000 NMagM= 3.2564240 3.2564240 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) Input orientation: --------------------------------------------------------------------- @@ -141,7 +141,7 @@ 2 3 0 0.000000 0.000000 -1.360640 --------------------------------------------------------------------- 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) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -243,7 +243,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. 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) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -251,10 +251,10 @@ One-electron integral symmetry used in STVInt 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 - 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) 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) 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. @@ -278,7 +278,7 @@ (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) 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) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -414,7 +414,7 @@ KE= 1.488009548978D+01 PE=-3.794614973037D+01 EE= 6.444339571555D+00 Annihilation of the first spin contaminant: 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) Windowed orbitals will be sorted by symmetry type. 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 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 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 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 6.20D-04 - Largest core mixing into a valence orbital is 2.59D-04 - 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 + Range of M.O.s used for correlation: 1 60 + NBasis= 60 NAE= 3 NBE= 3 NFC= 0 NFV= 0 + NROrb= 60 NOA= 3 NOB= 3 NVA= 57 NVB= 57 + Singles contribution to E2= -0.3020438345D-16 + Leave Link 801 at Wed Mar 27 19:34:55 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 4 MOrb= 1 LenV= 33258778 - LASXX= 12354 LTotXX= 12354 LenRXX= 25626 - LTotAB= 13272 MaxLAS= 82824 LenRXY= 0 - NonZer= 37980 LenScr= 720896 LnRSAI= 82824 - LnScr1= 720896 LExtra= 0 Total= 1550242 + ModeAB= 4 MOrb= 3 LenV= 33256828 + LASXX= 40701 LTotXX= 40701 LenRXX= 84525 + LTotAB= 43824 MaxLAS= 257040 LenRXY= 0 + NonZer= 125226 LenScr= 720896 LnRSAI= 257040 + LnScr1= 720896 LExtra= 0 Total= 1783357 MaxDsk= -1 SrtSym= T ITran= 4 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. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 4 MOrb= 1 LenV= 33258778 - LASXX= 12354 LTotXX= 12354 LenRXX= 25124 - LTotAB= 12770 MaxLAS= 82824 LenRXY= 0 - NonZer= 37478 LenScr= 720896 LnRSAI= 82824 - LnScr1= 720896 LExtra= 0 Total= 1549740 + ModeAB= 4 MOrb= 3 LenV= 33256828 + LASXX= 40701 LTotXX= 40701 LenRXX= 79786 + LTotAB= 39085 MaxLAS= 257040 LenRXY= 0 + NonZer= 120487 LenScr= 720896 LnRSAI= 257040 + LnScr1= 720896 LExtra= 0 Total= 1778618 MaxDsk= -1 SrtSym= T ITran= 4 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. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 - alpha-beta T2 = 0.3357676797D-01 E2= -0.2099073350D-01 - beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 - ANorm= 0.1016649776D+01 - E2 = -0.2099073350D-01 EUMP2 = -0.14892574910690D+02 + alpha-alpha T2 = 0.5255948368D-04 E2= -0.1850568031D-03 + alpha-beta T2 = 0.3618685446D-01 E2= -0.4418934937D-01 + beta-beta T2 = 0.5255948368D-04 E2= -0.1850568031D-03 + ANorm= 0.1017984270D+01 + E2 = -0.4455946297D-01 EUMP2 = -0.14916143640164D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.14871584177D+02 E(PMP2)= -0.14892574911D+02 - Leave Link 804 at Wed Mar 27 03:51:39 2019, MaxMem= 33554432 cpu: 0.5 + E(PUHF)= -0.14871584177D+02 E(PMP2)= -0.14916143640D+02 + 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) CIDS: MDV= 33554432. - Frozen-core window: NFC= 2 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. @@ -493,123 +485,155 @@ Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - MP4(R+Q)= 0.62619947D-02 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + MP4(R+Q)= 0.98542269D-02 Maximum subspace dimension= 5 - Norm of the A-vectors is 7.3084034D-03 conv= 1.00D-05. - RLE energy= -0.0203088287 - E3= -0.55571937D-02 EROMP3= -0.14898132104D+02 - E4(SDQ)= -0.26155913D-02 ROMP4(SDQ)= -0.14900747696D+02 + Norm of the A-vectors is 8.7818583D-03 conv= 1.00D-05. + RLE energy= -0.0437535863 + E3= -0.90335072D-02 EROMP3= -0.14925177147D+02 + E4(SDQ)= -0.31101068D-02 ROMP4(SDQ)= -0.14928287254D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.20285933E-01 E(Corr)= -14.891870110 - NORM(A)= 0.10154497D+01 + DE(Corr)= -0.43738743E-01 E(Corr)= -14.915322920 + NORM(A)= 0.10166337D+01 Iteration Nr. 2 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 7.4000135D-02 conv= 1.00D-05. - RLE energy= -0.0206644413 - DE(Corr)= -0.25661377E-01 E(CORR)= -14.897245554 Delta=-5.38D-03 - NORM(A)= 0.10161338D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 9.6010320D-02 conv= 1.00D-05. + RLE energy= -0.0452530028 + DE(Corr)= -0.52567727E-01 E(CORR)= -14.924151904 Delta=-8.83D-03 + NORM(A)= 0.10184381D+01 Iteration Nr. 3 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 7.1765922D-02 conv= 1.00D-05. - RLE energy= -0.0231878434 - DE(Corr)= -0.25850233E-01 E(CORR)= -14.897434410 Delta=-1.89D-04 - NORM(A)= 0.10217223D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 8.7114136D-02 conv= 1.00D-05. + RLE energy= -0.0473288485 + DE(Corr)= -0.53140967E-01 E(CORR)= -14.924725144 Delta=-5.73D-04 + NORM(A)= 0.10219609D+01 Iteration Nr. 4 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 5.6038271D-02 conv= 1.00D-05. - RLE energy= 0.0111493729 - DE(Corr)= -0.27154883E-01 E(CORR)= -14.898739060 Delta=-1.30D-03 - NORM(A)= 0.10584579D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 7.4512243D-02 conv= 1.00D-05. + RLE energy= -1.1279667221 + DE(Corr)= -0.54026071E-01 E(CORR)= -14.925610249 Delta=-8.85D-04 + NORM(A)= 0.13448906D+02 Iteration Nr. 5 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 2.4224470D-01 conv= 1.00D-05. - RLE energy= -0.0244204868 - DE(Corr)= -0.65273820E-02 E(CORR)= -14.878111559 Delta= 2.06D-02 - NORM(A)= 0.10253130D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 3.0053860D+01 conv= 1.00D-05. + RLE energy= -0.0337672041 + DE(Corr)= 1.7417219 E(CORR)= -13.129862270 Delta= 1.80D+00 + NORM(A)= 0.10086535D+01 Iteration Nr. 6 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 4.7750403D-02 conv= 1.00D-05. - RLE energy= -0.0326320391 - DE(Corr)= -0.27863860E-01 E(CORR)= -14.899448037 Delta=-2.13D-02 - NORM(A)= 0.10555031D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.5446217D-01 conv= 1.00D-05. + RLE energy= -0.0549846976 + DE(Corr)= -0.48412787E-01 E(CORR)= -14.919996964 Delta=-1.79D+00 + NORM(A)= 0.10352605D+01 Iteration Nr. 7 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 7.9380416D-03 conv= 1.00D-05. - RLE energy= -0.0315441708 - DE(Corr)= -0.32103358E-01 E(CORR)= -14.903687535 Delta=-4.24D-03 - NORM(A)= 0.10504141D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.9799526D-02 conv= 1.00D-05. + RLE energy= -0.0552389587 + DE(Corr)= -0.57082374E-01 E(CORR)= -14.928666551 Delta=-8.67D-03 + NORM(A)= 0.10361667D+01 Iteration Nr. 8 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 4.8894627D-04 conv= 1.00D-05. - RLE energy= -0.0316037335 - DE(Corr)= -0.31561198E-01 E(CORR)= -14.903145376 Delta= 5.42D-04 - NORM(A)= 0.10506980D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.7923228D-02 conv= 1.00D-05. + RLE energy= -0.0558263479 + DE(Corr)= -0.57210912E-01 E(CORR)= -14.928795090 Delta=-1.29D-04 + NORM(A)= 0.10382370D+01 Iteration Nr. 9 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 2.2323330D-04 conv= 1.00D-05. - RLE energy= -0.0316087203 - DE(Corr)= -0.31595469E-01 E(CORR)= -14.903179646 Delta=-3.43D-05 - NORM(A)= 0.10507140D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.3741075D-02 conv= 1.00D-05. + RLE energy= -0.0580542052 + DE(Corr)= -0.57497786E-01 E(CORR)= -14.929081964 Delta=-2.87D-04 + NORM(A)= 0.10468432D+01 Iteration Nr. 10 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 1.7943010D-04 conv= 1.00D-05. - RLE energy= -0.0315873296 - DE(Corr)= -0.31598432E-01 E(CORR)= -14.903182609 Delta=-2.96D-06 - NORM(A)= 0.10506113D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 7.5474443D-03 conv= 1.00D-05. + RLE energy= -0.0590530810 + DE(Corr)= -0.58576515E-01 E(CORR)= -14.930160692 Delta=-1.08D-03 + NORM(A)= 0.10510643D+01 Iteration Nr. 11 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 1.7986293D-05 conv= 1.00D-05. - RLE energy= -0.0315875663 - DE(Corr)= -0.31587483E-01 E(CORR)= -14.903171661 Delta= 1.09D-05 - NORM(A)= 0.10506127D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 3.0841011D-04 conv= 1.00D-05. + RLE energy= -0.0590482692 + DE(Corr)= -0.59051598E-01 E(CORR)= -14.930635775 Delta=-4.75D-04 + NORM(A)= 0.10510564D+01 Iteration Nr. 12 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 5.7691179D-06 conv= 1.00D-05. - RLE energy= -0.0315877467 - DE(Corr)= -0.31587704E-01 E(CORR)= -14.903171881 Delta=-2.21D-07 - NORM(A)= 0.10506132D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.2850810D-04 conv= 1.00D-05. + RLE energy= -0.0590530792 + DE(Corr)= -0.59050831E-01 E(CORR)= -14.930635008 Delta= 7.67D-07 + NORM(A)= 0.10510797D+01 Iteration Nr. 13 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 1.7847284D-06 conv= 1.00D-05. - RLE energy= -0.0315876962 - DE(Corr)= -0.31587731E-01 E(CORR)= -14.903171909 Delta=-2.72D-08 - NORM(A)= 0.10506130D+01 - CI/CC converged in 13 iterations to DelEn=-2.72D-08 Conv= 1.00D-07 ErrA1= 1.78D-06 Conv= 1.00D-05 - Largest amplitude= 9.58D-02 - Time for triples= 0.00 seconds. - T4(CCSD)= 0.00000000D+00 - T5(CCSD)= 0.00000000D+00 - CCSD(T)= -0.14903171909D+02 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 5.0567182D-05 conv= 1.00D-05. + RLE energy= -0.0590536464 + DE(Corr)= -0.59053224E-01 E(CORR)= -14.930637402 Delta=-2.39D-06 + NORM(A)= 0.10510827D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.2621598D-05 conv= 1.00D-05. + 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. - 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) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -2815,19 +2839,25 @@ --------------------------------------------------------------------------------- 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) - 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\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 - ion=ES64L-G09RevD.01\State=1-SGG\HF=-14.8715842\MP2=-14.8925749\MP3=-1 - 4.8981321\PUHF=-14.8715842\PMP2-0=-14.8925749\MP4SDQ=-14.9007477\CCSD= - -14.9031719\CCSD(T)=-14.9031719\RMSD=6.812e-09\PG=D*H [C*(Li1.Li1)]\\@ + 1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\Li2\LOOS\27-Mar-2019\0\\ + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0,1 + \Li\Li,1,2.72127987\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-14.87158 + 42\MP2=-14.9161436\MP3=-14.9251771\PUHF=-14.8715842\PMP2-0=-14.9161436 + \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 - IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. + ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER + 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 - Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. - File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 2 Scr= 1 - Normal termination of Gaussian 09 at Wed Mar 27 03:51:47 2019. + -- OSCAR WILDE + Job cpu time: 0 days 0 hours 0 minutes 24.8 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 19:37:53 2019. diff --git a/G09/Mixed_core/Molecules/vtz/LiF.out b/G09/Mixed_core/Molecules/vtz/LiF.out index 48b2ca5..39d9be2 100644 --- a/G09/Mixed_core/Molecules/vtz/LiF.out +++ b/G09/Mixed_core/Molecules/vtz/LiF.out @@ -2,8 +2,8 @@ Input=LiF.inp Output=LiF.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192880.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192881. + /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= 70735. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +76,24 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 27-Mar-2019 + 1-Apr-2019 ****************************************** - ------------------------------------- - #p ROCCSD(T) cc-pVTZ pop=full gfprint - ------------------------------------- + %mem=100GB + %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; 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; 4//1; 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; 6/7=3/1; 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) -- G2 @@ -116,7 +119,7 @@ NQMom= -4.0100000 0.0000000 NMagM= 3.2564240 2.6288670 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) Input orientation: --------------------------------------------------------------------- @@ -141,7 +144,7 @@ 2 9 0 0.000000 0.000000 0.390899 --------------------------------------------------------------------- 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) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -233,17 +236,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. 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) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 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 - 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) 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) 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. @@ -266,14 +269,14 @@ (DLTA) (PHI) (PHI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (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) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3681531. - IVT= 34246 IEndB= 34246 NGot= 33554432 MDV= 32648561 - LenX= 32648561 LenY= 32643220 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3682791. + IVT= 35506 IEndB= 35506 NGot= 13421772800 MDV= 13420865669 + LenX= 13420865669 LenY= 13420860328 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. @@ -323,9 +326,9 @@ RMSDP=1.32D-04 MaxDP=1.69D-03 DE=-4.03D-02 OVMax= 4.48D-03 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. - 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 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 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 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. 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 @@ -393,7 +396,7 @@ Coeff: 0.393D-06-0.453D-06-0.145D-04 0.818D-04 0.109D-04-0.150D-02 Coeff: 0.206D-01-0.207D+00 0.119D+01 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 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 Annihilation of the first spin contaminant: 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) Windowed orbitals will be sorted by symmetry type. 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 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 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 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 8.21D-04 - Largest core mixing into a valence orbital is 2.47D-04 - 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 + Range of M.O.s used for correlation: 2 60 + NBasis= 60 NAE= 6 NBE= 6 NFC= 1 NFV= 0 + NROrb= 59 NOA= 5 NOB= 5 NVA= 54 NVB= 54 + Singles contribution to E2= -0.1580040271D-15 + Leave Link 801 at Mon Apr 1 16:56:02 2019, MaxMem= 13421772800 cpu: 7.3 (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. - ModeAB= 2 MOrb= 4 LenV= 33261317 - LASXX= 93557 LTotXX= 93557 LenRXX= 93557 - LTotAB= 100125 MaxLAS= 576520 LenRXY= 576520 - NonZer= 615496 LenScr= 1441792 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 2111869 + ModeAB= 2 MOrb= 5 LenV= 13421478691 + LASXX= 122814 LTotXX= 122814 LenRXX= 122814 + LTotAB= 131930 MaxLAS= 733075 LenRXY= 733075 + NonZer= 782635 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2428753 MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 1 - JobTyp=1 Pass 1: I= 1 to 4. + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 2 MOrb= 4 LenV= 33261317 - LASXX= 93557 LTotXX= 93557 LenRXX= 576520 - LTotAB= 86707 MaxLAS= 576520 LenRXY= 86707 - NonZer= 615496 LenScr= 1441792 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 2105019 + ModeAB= 2 MOrb= 5 LenV= 13421478691 + LASXX= 122814 LTotXX= 122814 LenRXX= 733075 + LTotAB= 110105 MaxLAS= 733075 LenRXY= 110105 + NonZer= 782635 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2416044 MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 1 - JobTyp=2 Pass 1: I= 1 to 4. + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.7800621784D-02 E2= -0.3692082973D-01 - alpha-beta T2 = 0.4026569363D-01 E2= -0.2049122814D+00 - beta-beta T2 = 0.7800621784D-02 E2= -0.3692082973D-01 - ANorm= 0.1027553861D+01 - E2 = -0.2787539409D+00 EUMP2 = -0.10725887432132D+03 + alpha-alpha T2 = 0.7842494732D-02 E2= -0.3715377240D-01 + alpha-beta T2 = 0.4159138887D-01 E2= -0.2170787287D+00 + beta-beta T2 = 0.7842494732D-02 E2= -0.3715377240D-01 + ANorm= 0.1028239456D+01 + E2 = -0.2913862735D+00 EUMP2 = -0.10727150665394D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.10698012038D+03 E(PMP2)= -0.10725887432D+03 - Leave Link 804 at Wed Mar 27 03:51:51 2019, MaxMem= 33554432 cpu: 1.3 + E(PUHF)= -0.10698012038D+03 E(PMP2)= -0.10727150665D+03 + 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) - CIDS: MDV= 33554432. - Frozen-core window: NFC= 2 NFV= 0. + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. @@ -481,131 +477,131 @@ Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - MP4(R+Q)= -0.44042051D-02 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= -0.25118611D-02 Maximum subspace dimension= 5 - Norm of the A-vectors is 2.2939001D-02 conv= 1.00D-05. - RLE energy= -0.2763253238 - E3= 0.68541672D-02 EROMP3= -0.10725202015D+03 - E4(SDQ)= -0.54269262D-02 ROMP4(SDQ)= -0.10725744708D+03 + Norm of the A-vectors is 2.4112446D-02 conv= 1.00D-05. + RLE energy= -0.2888948063 + E3= 0.50248151D-02 EROMP3= -0.10726648184D+03 + E4(SDQ)= -0.57463795D-02 ROMP4(SDQ)= -0.10727222822D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.27630398 E(Corr)= -107.25642436 - NORM(A)= 0.10269288D+01 + DE(Corr)= -0.28887332 E(Corr)= -107.26899370 + NORM(A)= 0.10276013D+01 Iteration Nr. 2 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.8375755D-01 conv= 1.00D-05. - RLE energy= -0.2750023950 - DE(Corr)= -0.26926148 E(CORR)= -107.24938186 Delta= 7.04D-03 - NORM(A)= 0.10263704D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.9823973D-01 conv= 1.00D-05. + RLE energy= -0.2878463827 + DE(Corr)= -0.28365632 E(CORR)= -107.26377670 Delta= 5.22D-03 + NORM(A)= 0.10270461D+01 Iteration Nr. 3 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.4197066D-01 conv= 1.00D-05. - RLE energy= -0.2757870813 - DE(Corr)= -0.27049342 E(CORR)= -107.25061380 Delta=-1.23D-03 - NORM(A)= 0.10267193D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.5120468D-01 conv= 1.00D-05. + RLE energy= -0.2893068582 + DE(Corr)= -0.28505880 E(CORR)= -107.26517918 Delta=-1.40D-03 + NORM(A)= 0.10275137D+01 Iteration Nr. 4 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.1318484D-01 conv= 1.00D-05. - RLE energy= -0.2750422323 - DE(Corr)= -0.27168178 E(CORR)= -107.25180216 Delta=-1.19D-03 - NORM(A)= 0.10317072D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2034260D-01 conv= 1.00D-05. + RLE energy= -0.2911737637 + DE(Corr)= -0.28631673 E(CORR)= -107.26643711 Delta=-1.26D-03 + NORM(A)= 0.10316731D+01 Iteration Nr. 5 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.3923972D-01 conv= 1.00D-05. - RLE energy= -0.2759067160 - DE(Corr)= -0.28038438 E(CORR)= -107.26050476 Delta=-8.70D-03 - NORM(A)= 0.10283311D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.0976628D-01 conv= 1.00D-05. + RLE energy= -0.2906003406 + DE(Corr)= -0.29414441 E(CORR)= -107.27426479 Delta=-7.83D-03 + NORM(A)= 0.10292300D+01 Iteration Nr. 6 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.1186993D-02 conv= 1.00D-05. - RLE energy= -0.2757709636 - DE(Corr)= -0.27541920 E(CORR)= -107.25553958 Delta= 4.97D-03 - NORM(A)= 0.10285490D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.4052264D-02 conv= 1.00D-05. + RLE energy= -0.2906081813 + DE(Corr)= -0.29014394 E(CORR)= -107.27026432 Delta= 4.00D-03 + NORM(A)= 0.10295383D+01 Iteration Nr. 7 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.5073867D-03 conv= 1.00D-05. - RLE energy= -0.2757510579 - DE(Corr)= -0.27575064 E(CORR)= -107.25587102 Delta=-3.31D-04 - NORM(A)= 0.10285709D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.6704947D-03 conv= 1.00D-05. + RLE energy= -0.2905953520 + DE(Corr)= -0.29059682 E(CORR)= -107.27071720 Delta=-4.53D-04 + NORM(A)= 0.10295614D+01 Iteration Nr. 8 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 6.6453712D-04 conv= 1.00D-05. - RLE energy= -0.2757546213 - DE(Corr)= -0.27575824 E(CORR)= -107.25587862 Delta=-7.60D-06 - NORM(A)= 0.10285768D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.6787329D-04 conv= 1.00D-05. + RLE energy= -0.2905990332 + DE(Corr)= -0.29060206 E(CORR)= -107.27072245 Delta=-5.25D-06 + NORM(A)= 0.10295673D+01 Iteration Nr. 9 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 2.7266959D-04 conv= 1.00D-05. - RLE energy= -0.2757545398 - DE(Corr)= -0.27575402 E(CORR)= -107.25587440 Delta= 4.22D-06 - NORM(A)= 0.10285804D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.8693837D-04 conv= 1.00D-05. + RLE energy= -0.2905986192 + DE(Corr)= -0.29059766 E(CORR)= -107.27071805 Delta= 4.40D-06 + NORM(A)= 0.10295705D+01 Iteration Nr. 10 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.3764984D-04 conv= 1.00D-05. - RLE energy= -0.2757540610 - DE(Corr)= -0.27575503 E(CORR)= -107.25587541 Delta=-1.01D-06 - NORM(A)= 0.10285796D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.6361119D-04 conv= 1.00D-05. + RLE energy= -0.2905980530 + DE(Corr)= -0.29059921 E(CORR)= -107.27071959 Delta=-1.54D-06 + NORM(A)= 0.10295697D+01 Iteration Nr. 11 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 4.2217237D-05 conv= 1.00D-05. - RLE energy= -0.2757545392 - DE(Corr)= -0.27575462 E(CORR)= -107.25587500 Delta= 4.17D-07 - NORM(A)= 0.10285790D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.1320046D-05 conv= 1.00D-05. + RLE energy= -0.2905986131 + DE(Corr)= -0.29059858 E(CORR)= -107.27071896 Delta= 6.30D-07 + NORM(A)= 0.10295691D+01 Iteration Nr. 12 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 2.2007396D-05 conv= 1.00D-05. - RLE energy= -0.2757543422 - DE(Corr)= -0.27575436 E(CORR)= -107.25587474 Delta= 2.56D-07 - NORM(A)= 0.10285789D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.4128895D-05 conv= 1.00D-05. + RLE energy= -0.2905983166 + DE(Corr)= -0.29059834 E(CORR)= -107.27071872 Delta= 2.41D-07 + NORM(A)= 0.10295691D+01 Iteration Nr. 13 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.1792824D-05 conv= 1.00D-05. - RLE energy= -0.2757544011 - DE(Corr)= -0.27575446 E(CORR)= -107.25587484 Delta=-9.76D-08 - NORM(A)= 0.10285789D+01 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.3253235D-05 conv= 1.00D-05. + RLE energy= -0.2905983838 + DE(Corr)= -0.29059845 E(CORR)= -107.27071883 Delta=-1.17D-07 + NORM(A)= 0.10295690D+01 Iteration Nr. 14 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 4.8319637D-06 conv= 1.00D-05. - RLE energy= -0.2757544311 - DE(Corr)= -0.27575442 E(CORR)= -107.25587480 Delta= 3.98D-08 - NORM(A)= 0.10285789D+01 - CI/CC converged in 14 iterations to DelEn= 3.98D-08 Conv= 1.00D-07 ErrA1= 4.83D-06 Conv= 1.00D-05 + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.3759421D-06 conv= 1.00D-05. + RLE energy= -0.2905984105 + DE(Corr)= -0.29059840 E(CORR)= -107.27071878 Delta= 5.40D-08 + NORM(A)= 0.10295690D+01 + 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 - Time for triples= 58.16 seconds. - T4(CCSD)= -0.84213139D-02 - T5(CCSD)= 0.76114912D-03 - CCSD(T)= -0.10726353496D+03 + Time for triples= 2968.80 seconds. + T4(CCSD)= -0.85208802D-02 + T5(CCSD)= 0.77243933D-03 + CCSD(T)= -0.10727846722D+03 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) 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 3 3S 0.00000 -0.16110 0.00000 0.00000 0.01069 4 4S 0.00000 0.95755 0.00000 0.00000 0.42035 - 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25 10F+1 0.00000 0.00000 0.00000 -0.18114 0.00000 - 26 10F-1 0.00000 0.00000 -0.18114 0.00000 0.00000 + 25 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 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 @@ -1369,28 +1365,28 @@ 32 2S 0.00000 -0.34253 0.00000 0.00000 3.63708 33 3S 0.00000 0.35914 0.00000 0.00000 -2.49286 34 4S 0.00000 -0.06548 0.00000 0.00000 -3.46104 - 35 5PX 0.00000 0.00000 0.00000 0.04730 0.00000 - 36 5PY 0.00000 0.00000 0.04730 0.00000 0.00000 + 35 5PX 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 - 38 6PX 0.00000 0.00000 0.00000 -0.11218 0.00000 - 39 6PY 0.00000 0.00000 -0.11218 0.00000 0.00000 + 38 6PX 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 - 41 7PX 0.00000 0.00000 0.00000 0.36134 0.00000 - 42 7PY 0.00000 0.00000 0.36134 0.00000 0.00000 + 41 7PX 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 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 - 46 8D-1 0.00000 0.00000 1.17836 0.00000 0.00000 + 45 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 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 - 50 9D+1 0.00000 0.00000 0.00000 -0.68541 0.00000 - 51 9D-1 0.00000 0.00000 -0.68541 0.00000 0.00000 + 50 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 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 - 55 10F+1 0.00000 0.00000 0.00000 0.03172 0.00000 - 56 10F-1 0.00000 0.00000 0.03172 0.00000 0.00000 + 55 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 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 @@ -2704,7 +2700,7 @@ XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.137774610674D+00 E-N=-2.764387120150D+02 KE= 1.069452044646D+02 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 B2 KE= 5.746548092711D+00 Orbital energies and kinetic energies (alpha): @@ -2806,20 +2802,18 @@ --------------------------------------------------------------------------------- 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) - 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\F1Li1\LOOS\27-Mar-2019\0\ - \#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Li\F,1,1.56359565\\Ver - sion=ES64L-G09RevD.01\State=1-SG\HF=-106.9801204\MP2=-107.2588743\MP3= - -107.2520202\PUHF=-106.9801204\PMP2-0=-107.2588743\MP4SDQ=-107.2574471 - \CCSD=-107.2558748\CCSD(T)=-107.263535\RMSD=1.995e-09\PG=C*V [C*(Li1F1 - )]\\@ + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-RW\CC-pVTZ\F1Li1\LOOS\01-Apr-2019\0\ + \#p ROCCSD(T,Window=(2,0)) cc-pVTZ pop=full gfprint\\G2\\0,1\Li\F,1,1. + 56359565\\Version=ES64L-G09RevD.01\State=1-SG\HF=-106.9801204\MP2=-107 + .2715067\MP3=-107.2664818\PUHF=-106.9801204\PMP2-0=-107.2715067\MP4SDQ + =-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. - - -- AGNES ALLEN'S LAW FROM - PAUL DICKSON'S "THE OFFICIAL RULES" - Job cpu time: 0 days 0 hours 1 minutes 6.3 seconds. - 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. + GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH + THE MINUTES ARE KEPT AND THE HOURS ARE LOST. + Job cpu time: 0 days 0 hours 56 minutes 42.4 seconds. + File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Mon Apr 1 16:58:28 2019. diff --git a/G09/Mixed_core/Molecules/vtz/LiH.out b/G09/Mixed_core/Molecules/vtz/LiH.out index 8718d03..51448c7 100644 --- a/G09/Mixed_core/Molecules/vtz/LiH.out +++ b/G09/Mixed_core/Molecules/vtz/LiH.out @@ -2,8 +2,8 @@ Input=LiH.inp Output=LiH.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192893.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192894. + /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= 668. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -78,19 +78,19 @@ Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2019 ****************************************** - ------------------------------------- - #p ROCCSD(T) cc-pVTZ pop=full gfprint - ------------------------------------- + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint + ------------------------------------------------------------- 1/38=1/1; 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; 4//1; 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; 6/7=3/1; 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) -- G2 @@ -116,7 +116,7 @@ NQMom= -4.0100000 0.0000000 NMagM= 3.2564240 2.7928460 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) Input orientation: --------------------------------------------------------------------- @@ -141,7 +141,7 @@ 2 1 0 0.000000 0.000000 -1.210897 --------------------------------------------------------------------- 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) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -214,17 +214,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. 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) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 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 - 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) 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) 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. @@ -245,7 +245,7 @@ (SG) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (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) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -381,7 +381,7 @@ KE= 7.978835590735D+00 PE=-2.042159957044D+01 EE= 3.472838177985D+00 Annihilation of the first spin contaminant: 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) Windowed orbitals will be sorted by symmetry type. 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 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 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 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 5.61D-04 - Largest core mixing into a valence orbital is 9.52D-05 - 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 + Range of M.O.s used for correlation: 1 44 + NBasis= 44 NAE= 2 NBE= 2 NFC= 0 NFV= 0 + NROrb= 44 NOA= 2 NOB= 2 NVA= 42 NVB= 42 + Singles contribution to E2= -0.7319218208D-16 + Leave Link 801 at Wed Mar 27 19:42:27 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 2 MOrb= 1 LenV= 33296320 - LASXX= 10110 LTotXX= 10110 LenRXX= 10110 - LTotAB= 11194 MaxLAS= 54825 LenRXY= 54825 - NonZer= 59340 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 785831 + ModeAB= 2 MOrb= 2 LenV= 33295610 + LASXX= 21586 LTotXX= 21586 LenRXX= 21586 + LTotAB= 23910 MaxLAS= 112200 LenRXY= 112200 + NonZer= 121440 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 854682 MaxDsk= -1 SrtSym= F ITran= 4 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. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 2 MOrb= 1 LenV= 33296320 - LASXX= 10110 LTotXX= 10110 LenRXX= 10110 - LTotAB= 10617 MaxLAS= 54825 LenRXY= 54825 - NonZer= 59340 LenScr= 720896 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 785831 + ModeAB= 2 MOrb= 2 LenV= 33295610 + LASXX= 21586 LTotXX= 21586 LenRXX= 112200 + LTotAB= 21525 MaxLAS= 112200 LenRXY= 21525 + NonZer= 121440 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 854621 MaxDsk= -1 SrtSym= F ITran= 4 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. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 - alpha-beta T2 = 0.1474976598D-01 E2= -0.2719101835D-01 - beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 - ANorm= 0.1007347887D+01 - E2 = -0.2719101835D-01 EUMP2 = -0.80138387756259D+01 + alpha-alpha T2 = 0.3312733631D-04 E2= -0.1466488609D-03 + alpha-beta T2 = 0.1608019762D-01 E2= -0.3905365969D-01 + beta-beta T2 = 0.3312733631D-04 E2= -0.1466488609D-03 + ANorm= 0.1008040898D+01 + E2 = -0.3934695741D-01 EUMP2 = -0.80259947146864D+01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.79866477573D+01 E(PMP2)= -0.80138387756D+01 - Leave Link 804 at Wed Mar 27 03:57:06 2019, MaxMem= 33554432 cpu: 0.5 + E(PUHF)= -0.79866477573D+01 E(PMP2)= -0.80259947147D+01 + 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) CIDS: MDV= 33554432. - Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. @@ -460,107 +452,107 @@ Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - MP4(R+Q)= 0.62889231D-02 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + MP4(R+Q)= 0.81297682D-02 Maximum subspace dimension= 5 - Norm of the A-vectors is 2.5760131D-03 conv= 1.00D-05. - RLE energy= -0.0267957868 - E3= -0.58878619D-02 EROMP3= -0.80197266376D+01 - E4(SDQ)= -0.17973101D-02 ROMP4(SDQ)= -0.80215239477D+01 + Norm of the A-vectors is 2.9988574D-03 conv= 1.00D-05. + RLE energy= -0.0389104022 + E3= -0.76883151D-02 EROMP3= -0.80336830298D+01 + E4(SDQ)= -0.20747966D-02 ROMP4(SDQ)= -0.80357578264D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.26789957E-01 E(Corr)= -8.0134377145 - NORM(A)= 0.10070724D+01 + DE(Corr)= -0.38905504E-01 E(Corr)= -8.0255532616 + NORM(A)= 0.10077490D+01 Iteration Nr. 2 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 3.7968317D-02 conv= 1.00D-05. - RLE energy= -0.0272653882 - DE(Corr)= -0.32580926E-01 E(CORR)= -8.0192286834 Delta=-5.79D-03 - NORM(A)= 0.10073840D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 4.7543907D-02 conv= 1.00D-05. + RLE energy= -0.0397624104 + DE(Corr)= -0.46489630E-01 E(CORR)= -8.0331373877 Delta=-7.58D-03 + NORM(A)= 0.10082012D+01 Iteration Nr. 3 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 3.6007656D-02 conv= 1.00D-05. - RLE energy= -0.0297145387 - DE(Corr)= -0.32741570E-01 E(CORR)= -8.0193893277 Delta=-1.61D-04 - NORM(A)= 0.10092049D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 4.3938627D-02 conv= 1.00D-05. + RLE energy= -0.0420776463 + DE(Corr)= -0.46745634E-01 E(CORR)= -8.0333933911 Delta=-2.56D-04 + NORM(A)= 0.10096251D+01 Iteration Nr. 4 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 2.5830780D-02 conv= 1.00D-05. - RLE energy= -0.0336425947 - DE(Corr)= -0.33585477E-01 E(CORR)= -8.0202332346 Delta=-8.44D-04 - NORM(A)= 0.10128205D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.4172815D-02 conv= 1.00D-05. + RLE energy= -0.0505274172 + DE(Corr)= -0.47465471E-01 E(CORR)= -8.0341132285 Delta=-7.20D-04 + NORM(A)= 0.10163354D+01 Iteration Nr. 5 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 9.0292631D-03 conv= 1.00D-05. - RLE energy= -0.0324740510 - DE(Corr)= -0.34962053E-01 E(CORR)= -8.0216098104 Delta=-1.38D-03 - NORM(A)= 0.10117629D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.3329873D-03 conv= 1.00D-05. + RLE energy= -0.0495812665 + DE(Corr)= -0.50101871E-01 E(CORR)= -8.0367496282 Delta=-2.64D-03 + NORM(A)= 0.10156144D+01 Iteration Nr. 6 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 1.3834211D-02 conv= 1.00D-05. - RLE energy= -0.0356966058 - DE(Corr)= -0.34565598E-01 E(CORR)= -8.0212133554 Delta= 3.96D-04 - NORM(A)= 0.10152172D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.8536392D-03 conv= 1.00D-05. + RLE energy= -0.0499211070 + DE(Corr)= -0.49818165E-01 E(CORR)= -8.0364659222 Delta= 2.84D-04 + NORM(A)= 0.10159950D+01 Iteration Nr. 7 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 2.8929847D-04 conv= 1.00D-05. - RLE energy= -0.0356642148 - DE(Corr)= -0.35678326E-01 E(CORR)= -8.0223260833 Delta=-1.11D-03 - NORM(A)= 0.10151693D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 2.6564331D-04 conv= 1.00D-05. + RLE energy= -0.0499343136 + DE(Corr)= -0.49926835E-01 E(CORR)= -8.0365745921 Delta=-1.09D-04 + NORM(A)= 0.10160226D+01 Iteration Nr. 8 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 8.0532425D-05 conv= 1.00D-05. - RLE energy= -0.0356665858 - DE(Corr)= -0.35666469E-01 E(CORR)= -8.0223142264 Delta= 1.19D-05 - NORM(A)= 0.10151732D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.0131445D-04 conv= 1.00D-05. + RLE energy= -0.0499302000 + DE(Corr)= -0.49931970E-01 E(CORR)= -8.0365797277 Delta=-5.14D-06 + NORM(A)= 0.10160181D+01 Iteration Nr. 9 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 3.6615961D-05 conv= 1.00D-05. - RLE energy= -0.0356678429 - DE(Corr)= -0.35667272E-01 E(CORR)= -8.0223150290 Delta=-8.03D-07 - NORM(A)= 0.10151764D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.6681853D-05 conv= 1.00D-05. + RLE energy= -0.0499304854 + DE(Corr)= -0.49930268E-01 E(CORR)= -8.0365780255 Delta= 1.70D-06 + NORM(A)= 0.10160183D+01 Iteration Nr. 10 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 7.3176886D-06 conv= 1.00D-05. - RLE energy= -0.0356678897 - DE(Corr)= -0.35667850E-01 E(CORR)= -8.0223156069 Delta=-5.78D-07 - NORM(A)= 0.10151767D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 8.3921536D-06 conv= 1.00D-05. + RLE energy= -0.0499304050 + DE(Corr)= -0.49930463E-01 E(CORR)= -8.0365782207 Delta=-1.95D-07 + NORM(A)= 0.10160182D+01 Iteration Nr. 11 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 2.3869725D-06 conv= 1.00D-05. - RLE energy= -0.0356678858 - DE(Corr)= -0.35667901E-01 E(CORR)= -8.0223156578 Delta=-5.10D-08 - NORM(A)= 0.10151766D+01 - CI/CC converged in 11 iterations to DelEn=-5.10D-08 Conv= 1.00D-07 ErrA1= 2.39D-06 Conv= 1.00D-05 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 2.7364094D-06 conv= 1.00D-05. + RLE energy= -0.0499304062 + DE(Corr)= -0.49930406E-01 E(CORR)= -8.0365781630 Delta= 5.76D-08 + NORM(A)= 0.10160181D+01 + 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 - Time for triples= 0.00 seconds. - T4(CCSD)= 0.00000000D+00 - T5(CCSD)= 0.00000000D+00 - CCSD(T)= -0.80223156578D+01 + Time for triples= 1.89 seconds. + T4(CCSD)= -0.69766748D-04 + T5(CCSD)= 0.67987381D-06 + CCSD(T)= -0.80366472499D+01 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) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -1859,17 +1851,20 @@ --------------------------------------------------------------------------------- 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) - 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\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 - sion=ES64L-G09RevD.01\State=1-SG\HF=-7.9866478\MP2=-8.0138388\MP3=-8.0 - 197266\PUHF=-7.9866478\PMP2-0=-8.0138388\MP4SDQ=-8.0215239\CCSD=-8.022 - 3157\CCSD(T)=-8.0223157\RMSD=5.333e-09\PG=C*V [C*(H1Li1)]\\@ + 1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\H1Li1\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0 + ,1\Li\H,1,1.61452972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.986647 + 8\MP2=-8.0259947\MP3=-8.033683\PUHF=-7.9866478\PMP2-0=-8.0259947\MP4SD + 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. - -- RUSSELL T. PACK, APRIL 1978 - 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 - Normal termination of Gaussian 09 at Wed Mar 27 03:57:10 2019. + WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, + BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. + + -- LEO BURNETT (AD AGENCY HEAD) + 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. diff --git a/G09/Mixed_core/Molecules/vtz/Na2.out b/G09/Mixed_core/Molecules/vtz/Na2.out index b0eef62..76b99c9 100644 --- a/G09/Mixed_core/Molecules/vtz/Na2.out +++ b/G09/Mixed_core/Molecules/vtz/Na2.out @@ -2,8 +2,8 @@ Input=Na2.inp Output=Na2.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193065.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193066. + /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= 876. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -78,19 +78,19 @@ Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2019 ****************************************** - ------------------------------------- - #p ROCCSD(T) cc-pVTZ pop=full gfprint - ------------------------------------- + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint + ------------------------------------------------------------- 1/38=1/1; 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; 4//1; 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; 6/7=3/1; 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) -- G2 @@ -116,7 +116,7 @@ NQMom= 10.4000000 10.4000000 NMagM= 2.2175200 2.2175200 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) Input orientation: --------------------------------------------------------------------- @@ -141,7 +141,7 @@ 2 11 0 0.000000 0.000000 -1.507479 --------------------------------------------------------------------- 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) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -301,7 +301,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. 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) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -309,10 +309,10 @@ One-electron integral symmetry used in STVInt 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 - 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) 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) 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. @@ -337,7 +337,7 @@ (SGG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) 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) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -473,7 +473,7 @@ KE= 3.237493536632D+02 PE=-8.222639737682D+02 EE= 1.535624729354D+02 Annihilation of the first spin contaminant: 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) Windowed orbitals will be sorted by symmetry type. 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 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 2.40D-04 - Largest core mixing into a valence orbital is 7.64D-05 - Largest valence mixing into a core orbital is 2.40D-04 - Largest core mixing into a valence orbital is 7.64D-05 - Range of M.O.s used for correlation: 11 68 - NBasis= 68 NAE= 11 NBE= 11 NFC= 10 NFV= 0 - NROrb= 58 NOA= 1 NOB= 1 NVA= 57 NVB= 57 + Largest valence mixing into a core orbital is 2.84D-05 + Largest core mixing into a valence orbital is 1.38D-05 + Largest valence mixing into a core orbital is 2.84D-05 + Largest core mixing into a valence orbital is 1.38D-05 + Range of M.O.s used for correlation: 3 68 + NBasis= 68 NAE= 11 NBE= 11 NFC= 2 NFV= 0 + NROrb= 66 NOA= 9 NOB= 9 NVA= 57 NVB= 57 **** Warning!!: The largest alpha MO coefficient is 0.10678292D+02 **** Warning!!: The largest beta MO coefficient is 0.10678292D+02 - Singles contribution to E2= -0.7931378970D-16 - Leave Link 801 at Wed Mar 27 04:29:29 2019, MaxMem= 33554432 cpu: 0.6 + Singles contribution to E2= -0.8437997359D-16 + 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) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 4 MOrb= 1 LenV= 33203205 - LASXX= 12354 LTotXX= 12354 LenRXX= 25626 - LTotAB= 13272 MaxLAS= 100514 LenRXY= 0 - NonZer= 37980 LenScr= 720896 LnRSAI= 100514 - LnScr1= 720896 LExtra= 0 Total= 1567932 + ModeAB= 4 MOrb= 9 LenV= 33194573 + LASXX= 149598 LTotXX= 149598 LenRXX= 310920 + LTotAB= 161322 MaxLAS= 1029402 LenRXY= 0 + NonZer= 460518 LenScr= 1310720 LnRSAI= 1029402 + LnScr1= 2162688 LExtra= 0 Total= 4813730 MaxDsk= -1 SrtSym= T ITran= 4 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. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 4 MOrb= 1 LenV= 33203205 - LASXX= 12354 LTotXX= 12354 LenRXX= 25124 - LTotAB= 12770 MaxLAS= 100514 LenRXY= 0 - NonZer= 37478 LenScr= 720896 LnRSAI= 100514 - LnScr1= 720896 LExtra= 0 Total= 1567430 + ModeAB= 4 MOrb= 9 LenV= 33194573 + LASXX= 149598 LTotXX= 149598 LenRXX= 269386 + LTotAB= 119788 MaxLAS= 1029402 LenRXY= 0 + NonZer= 418984 LenScr= 1179648 LnRSAI= 1029402 + LnScr1= 2162688 LExtra= 0 Total= 4641124 MaxDsk= -1 SrtSym= T ITran= 4 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. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 - alpha-beta T2 = 0.3369074483D-01 E2= -0.1919754986D-01 - beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 - ANorm= 0.1016705830D+01 - E2 = -0.1919754986D-01 EUMP2 = -0.32373375741493D+03 + alpha-alpha T2 = 0.7639814001D-03 E2= -0.3114507741D-02 + alpha-beta T2 = 0.3732376361D-01 E2= -0.3789810483D-01 + beta-beta T2 = 0.7639814001D-03 E2= -0.3114507741D-02 + ANorm= 0.1019240760D+01 + E2 = -0.4412712031D-01 EUMP2 = -0.32375868698538D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.32371455987D+03 E(PMP2)= -0.32373375741D+03 - Leave Link 804 at Wed Mar 27 04:29:30 2019, MaxMem= 33554432 cpu: 1.4 + E(PUHF)= -0.32371455987D+03 E(PMP2)= -0.32375868699D+03 + 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) 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 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. @@ -558,123 +558,115 @@ Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - MP4(R+Q)= 0.50222199D-02 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + MP4(R+Q)= 0.62387500D-02 Maximum subspace dimension= 5 - Norm of the A-vectors is 7.3339030D-03 conv= 1.00D-05. - RLE energy= -0.0185718504 - E3= -0.43754401D-02 EROMP3= -0.32373813286D+03 - E4(SDQ)= -0.20177330D-02 ROMP4(SDQ)= -0.32374015059D+03 + Norm of the A-vectors is 1.1479062D-02 conv= 1.00D-05. + RLE energy= -0.0433060399 + E3= -0.54021019D-02 EROMP3= -0.32376408909D+03 + E4(SDQ)= -0.25963280D-02 ROMP4(SDQ)= -0.32376668542D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.18550770E-01 E(Corr)= -323.73311064 - NORM(A)= 0.10155029D+01 + DE(Corr)= -0.43290472E-01 E(Corr)= -323.75785034 + NORM(A)= 0.10177266D+01 Iteration Nr. 2 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 6.9357758D-02 conv= 1.00D-05. - RLE energy= -0.0188456321 - DE(Corr)= -0.22783481E-01 E(CORR)= -323.73734335 Delta=-4.23D-03 - NORM(A)= 0.10160976D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.4808986D-01 conv= 1.00D-05. + RLE energy= -0.0440723063 + DE(Corr)= -0.48498396E-01 E(CORR)= -323.76305826 Delta=-5.21D-03 + NORM(A)= 0.10190719D+01 Iteration Nr. 3 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 6.7210389D-02 conv= 1.00D-05. - RLE energy= -0.0207528185 - DE(Corr)= -0.22932127E-01 E(CORR)= -323.73749199 Delta=-1.49D-04 - NORM(A)= 0.10207568D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.3206484D-01 conv= 1.00D-05. + RLE energy= -0.0468696531 + DE(Corr)= -0.48926675E-01 E(CORR)= -323.76348654 Delta=-4.28D-04 + NORM(A)= 0.10246376D+01 Iteration Nr. 4 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 5.2835795D-02 conv= 1.00D-05. - RLE energy= -0.0746611342 - DE(Corr)= -0.23897312E-01 E(CORR)= -323.73845718 Delta=-9.65D-04 - NORM(A)= 0.14823595D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 9.6867538D-02 conv= 1.00D-05. + RLE energy= -0.0528338490 + DE(Corr)= -0.50194140E-01 E(CORR)= -323.76475401 Delta=-1.27D-03 + NORM(A)= 0.10429195D+01 Iteration Nr. 5 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 4.7852453D-01 conv= 1.00D-05. - RLE energy= -0.0335219913 - DE(Corr)= -0.45834287E-01 E(CORR)= -323.76039415 Delta=-2.19D-02 - NORM(A)= 0.10775298D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.1054815D-02 conv= 1.00D-05. + RLE energy= -0.0541062364 + DE(Corr)= -0.53194261E-01 E(CORR)= -323.76775413 Delta=-3.00D-03 + NORM(A)= 0.10478716D+01 Iteration Nr. 6 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 5.3118759D-02 conv= 1.00D-05. - RLE energy= -0.0264894888 - DE(Corr)= -0.30378851E-01 E(CORR)= -323.74493872 Delta= 1.55D-02 - NORM(A)= 0.10411836D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 8.0620512D-03 conv= 1.00D-05. + RLE energy= -0.0535251593 + DE(Corr)= -0.53817155E-01 E(CORR)= -323.76837702 Delta=-6.23D-04 + NORM(A)= 0.10457037D+01 Iteration Nr. 7 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 7.1001472D-03 conv= 1.00D-05. - RLE energy= -0.0270692100 - DE(Corr)= -0.26907159E-01 E(CORR)= -323.74146702 Delta= 3.47D-03 - NORM(A)= 0.10438538D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 7.7241754D-04 conv= 1.00D-05. + RLE energy= -0.0535628795 + DE(Corr)= -0.53541797E-01 E(CORR)= -323.76810166 Delta= 2.75D-04 + NORM(A)= 0.10458836D+01 Iteration Nr. 8 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 2.0950893D-03 conv= 1.00D-05. - RLE energy= -0.0273356396 - DE(Corr)= -0.27185671E-01 E(CORR)= -323.74174554 Delta=-2.79D-04 - NORM(A)= 0.10451519D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.2018901D-04 conv= 1.00D-05. + RLE energy= -0.0535588640 + DE(Corr)= -0.53559123E-01 E(CORR)= -323.76811899 Delta=-1.73D-05 + NORM(A)= 0.10458805D+01 Iteration Nr. 9 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 4.2584472D-04 conv= 1.00D-05. - RLE energy= -0.0273232690 - DE(Corr)= -0.27311476E-01 E(CORR)= -323.74187134 Delta=-1.26D-04 - NORM(A)= 0.10450951D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 8.4688630D-05 conv= 1.00D-05. + RLE energy= -0.0535573295 + DE(Corr)= -0.53558215E-01 E(CORR)= -323.76811808 Delta= 9.09D-07 + NORM(A)= 0.10458746D+01 Iteration Nr. 10 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 3.0605207D-04 conv= 1.00D-05. - RLE energy= -0.0272886269 - DE(Corr)= -0.27304927E-01 E(CORR)= -323.74186479 Delta= 6.55D-06 - NORM(A)= 0.10449323D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.2675287D-05 conv= 1.00D-05. + RLE energy= -0.0535574576 + DE(Corr)= -0.53557495E-01 E(CORR)= -323.76811736 Delta= 7.20D-07 + NORM(A)= 0.10458743D+01 Iteration Nr. 11 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 1.9217319D-05 conv= 1.00D-05. - RLE energy= -0.0272891309 - DE(Corr)= -0.27288845E-01 E(CORR)= -323.74184871 Delta= 1.61D-05 - NORM(A)= 0.10449349D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.0935670D-05 conv= 1.00D-05. + RLE energy= -0.0535573584 + DE(Corr)= -0.53557397E-01 E(CORR)= -323.76811726 Delta= 9.72D-08 + NORM(A)= 0.10458740D+01 Iteration Nr. 12 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 7.8529189D-06 conv= 1.00D-05. - RLE energy= -0.0272889777 - DE(Corr)= -0.27289015E-01 E(CORR)= -323.74184888 Delta=-1.70D-07 - NORM(A)= 0.10449343D+01 - Iteration Nr. 13 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 2.4860663D-06 conv= 1.00D-05. - RLE energy= -0.0272889944 - 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 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.7086386D-06 conv= 1.00D-05. + RLE energy= -0.0535574137 + DE(Corr)= -0.53557398E-01 E(CORR)= -323.76811726 Delta=-1.73D-10 + NORM(A)= 0.10458742D+01 + 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 + Time for triples= 83.23 seconds. + T4(CCSD)= -0.10128206D-02 + T5(CCSD)= 0.46624850D-04 + CCSD(T)= -0.32376908346D+03 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) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -3464,25 +3456,18 @@ --------------------------------------------------------------------------------- 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) - 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\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 - on=ES64L-G09RevD.01\State=1-SGG\HF=-323.7145599\MP2=-323.7337574\MP3=- - 323.7381329\PUHF=-323.7145599\PMP2-0=-323.7337574\MP4SDQ=-323.7401506\ - CCSD=-323.7418489\CCSD(T)=-323.7418489\RMSD=8.720e-09\PG=D*H [C*(Na1.N - a1)]\\@ + 1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\Na2\LOOS\27-Mar-2019\0\\ + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0,1 + \Na\Na,1,3.0149584\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-323.71455 + 99\MP2=-323.758687\MP3=-323.7640891\PUHF=-323.7145599\PMP2-0=-323.7586 + 87\MP4SDQ=-323.7666854\CCSD=-323.7681173\CCSD(T)=-323.7690835\RMSD=8.7 + 20e-09\PG=D*H [C*(Na1.Na1)]\\@ - IT WAS A GAME, A VERY INTERESTING GAME ONE COULD - PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, - ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN - THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO - FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS - 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. + THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD + FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE + Job cpu time: 0 days 0 hours 1 minutes 36.1 seconds. + File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 20:29:32 2019. diff --git a/G09/Mixed_core/Molecules/vtz/NaCl.out b/G09/Mixed_core/Molecules/vtz/NaCl.out index c2da429..dba8008 100644 --- a/G09/Mixed_core/Molecules/vtz/NaCl.out +++ b/G09/Mixed_core/Molecules/vtz/NaCl.out @@ -2,8 +2,8 @@ Input=NaCl.inp Output=NaCl.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193068.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193069. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42498/Gau-71040.inp" -scrdir="/mnt/beegfs/tmpdir/42498/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 71041. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,21 +76,24 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 27-Mar-2019 + 1-Apr-2019 ****************************************** - ------------------------------------- - #p ROCCSD(T) cc-pVTZ pop=full gfprint - ------------------------------------- + %mem=100GB + %nproc=24 + Will use up to 24 processors via shared memory. + -------------------------------------------------- + #p ROCCSD(T,Window=(7,0)) cc-pVTZ pop=full gfprint + -------------------------------------------------- 1/38=1/1; 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; 4//1; 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; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Wed Mar 27 04:29:40 2019, MaxMem= 0 cpu: 0.0 + Leave Link 1 at Mon Apr 1 16:58:28 2019, MaxMem= 13421772800 cpu: 2.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -116,7 +119,7 @@ NQMom= 10.4000000 -8.1650000 NMagM= 2.2175200 0.8218740 AtZNuc= 11.0000000 17.0000000 - Leave Link 101 at Wed Mar 27 04:29:40 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 101 at Mon Apr 1 16:58:28 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -141,7 +144,7 @@ 2 17 0 0.000000 0.000000 0.927443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.5375350 6.5375350 - Leave Link 202 at Wed Mar 27 04:29:40 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Mon Apr 1 16:58:28 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -288,17 +291,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Wed Mar 27 04:29:40 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Mon Apr 1 16:58:28 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 8.76D-03 NBF= 30 6 16 16 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 30 6 16 16 - Leave Link 302 at Wed Mar 27 04:29:40 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Mon Apr 1 16:58:28 2019, MaxMem= 13421772800 cpu: 4.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Wed Mar 27 04:29:40 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Mon Apr 1 16:58:28 2019, MaxMem= 13421772800 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.50D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. @@ -322,14 +325,14 @@ (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. - Leave Link 401 at Wed Mar 27 04:29:40 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 401 at Mon Apr 1 16:58:29 2019, MaxMem= 13421772800 cpu: 5.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4812688. - IVT= 37918 IEndB= 37918 NGot= 33554432 MDV= 32078885 - LenX= 32078885 LenY= 32072360 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4814092. + IVT= 39322 IEndB= 39322 NGot= 13421772800 MDV= 13420295849 + LenX= 13420295849 LenY= 13420289324 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. @@ -379,7 +382,7 @@ RMSDP=9.60D-05 MaxDP=1.08D-03 DE=-2.53D-02 OVMax= 2.03D-03 Cycle 4 Pass 1 IDiag 1: - E= -621.453536627745 Delta-E= -0.000060635782 Rises=F Damp=F + E= -621.453536627745 Delta-E= -0.000060635783 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -621.453536627745 IErMin= 4 ErrMin= 1.55D-04 ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 9.21D-05 @@ -391,9 +394,9 @@ RMSDP=2.71D-05 MaxDP=3.84D-04 DE=-6.06D-05 OVMax= 9.37D-04 Cycle 5 Pass 1 IDiag 1: - E= -621.453538870288 Delta-E= -0.000002242542 Rises=F Damp=F + E= -621.453538870287 Delta-E= -0.000002242541 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -621.453538870288 IErMin= 5 ErrMin= 3.25D-05 + NSaved= 5 IEnMin= 5 EnMin= -621.453538870287 IErMin= 5 ErrMin= 3.25D-05 ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-08 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03 0.367D-03 0.138D-01-0.276D+00 0.126D+01 @@ -402,9 +405,9 @@ RMSDP=9.48D-06 MaxDP=1.64D-04 DE=-2.24D-06 OVMax= 3.72D-04 Cycle 6 Pass 1 IDiag 1: - E= -621.453539071603 Delta-E= -0.000000201315 Rises=F Damp=F + E= -621.453539071604 Delta-E= -0.000000201317 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -621.453539071603 IErMin= 6 ErrMin= 1.14D-05 + NSaved= 6 IEnMin= 6 EnMin= -621.453539071604 IErMin= 6 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 6.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-03 0.844D-03 0.661D-02-0.717D-01 0.544D-01 0.101D+01 @@ -413,9 +416,9 @@ RMSDP=2.33D-06 MaxDP=4.45D-05 DE=-2.01D-07 OVMax= 9.39D-05 Cycle 7 Pass 1 IDiag 1: - E= -621.453539082534 Delta-E= -0.000000010931 Rises=F Damp=F + E= -621.453539082533 Delta-E= -0.000000010929 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -621.453539082534 IErMin= 7 ErrMin= 2.05D-06 + NSaved= 7 IEnMin= 7 EnMin= -621.453539082533 IErMin= 7 ErrMin= 2.05D-06 ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 3.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.309D-03-0.225D-02 0.303D-01-0.934D-01-0.150D+00 @@ -426,7 +429,7 @@ RMSDP=6.70D-07 MaxDP=1.32D-05 DE=-1.09D-08 OVMax= 2.56D-05 Cycle 8 Pass 1 IDiag 1: - E= -621.453539083214 Delta-E= -0.000000000680 Rises=F Damp=F + E= -621.453539083214 Delta-E= -0.000000000681 Rises=F Damp=F DIIS: error= 3.97D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -621.453539083214 IErMin= 8 ErrMin= 3.97D-07 ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-12 BMatP= 2.05D-10 @@ -436,10 +439,10 @@ Coeff: -0.185D-05 0.995D-05 0.199D-03-0.280D-02 0.135D-01-0.463D-02 Coeff: -0.202D+00 0.120D+01 Gap= 0.335 Goal= None Shift= 0.000 - RMSDP=8.82D-08 MaxDP=1.47D-06 DE=-6.80D-10 OVMax= 3.12D-06 + RMSDP=8.82D-08 MaxDP=1.47D-06 DE=-6.81D-10 OVMax= 3.12D-06 Cycle 9 Pass 1 IDiag 1: - E= -621.453539083225 Delta-E= -0.000000000012 Rises=F Damp=F + E= -621.453539083225 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 5.46D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -621.453539083225 IErMin= 9 ErrMin= 5.46D-08 ErrMax= 5.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 3.58D-12 @@ -449,12 +452,12 @@ Coeff: -0.173D-05 0.246D-05-0.331D-04 0.402D-03-0.267D-02 0.329D-02 Coeff: 0.481D-01-0.413D+00 0.136D+01 Gap= 0.335 Goal= None Shift= 0.000 - RMSDP=1.55D-08 MaxDP=3.01D-07 DE=-1.18D-11 OVMax= 6.54D-07 + RMSDP=1.55D-08 MaxDP=3.01D-07 DE=-1.11D-11 OVMax= 6.54D-07 Cycle 10 Pass 1 IDiag 1: - E= -621.453539083226 Delta-E= -0.000000000001 Rises=F Damp=F + E= -621.453539083225 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 6.84D-09 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -621.453539083226 IErMin=10 ErrMin= 6.84D-09 + NSaved=10 IEnMin= 9 EnMin= -621.453539083225 IErMin=10 ErrMin= 6.84D-09 ErrMax= 6.84D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-15 BMatP= 1.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.720D-06-0.149D-05-0.701D-06 0.405D-04-0.472D-05-0.623D-03 @@ -462,7 +465,7 @@ Coeff: 0.720D-06-0.149D-05-0.701D-06 0.405D-04-0.472D-05-0.623D-03 Coeff: -0.153D-02 0.385D-01-0.285D+00 0.125D+01 Gap= 0.335 Goal= None Shift= 0.000 - RMSDP=2.44D-09 MaxDP=4.09D-08 DE=-6.82D-13 OVMax= 9.89D-08 + RMSDP=2.44D-09 MaxDP=4.09D-08 DE= 6.82D-13 OVMax= 9.89D-08 SCF Done: E(ROHF) = -621.453539083 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 1.9999 @@ -471,7 +474,7 @@ KE= 6.215026230719D+02 PE=-1.570713558467D+03 EE= 2.858404026512D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Wed Mar 27 04:29:42 2019, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Mon Apr 1 16:58:30 2019, MaxMem= 13421772800 cpu: 20.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 @@ -483,59 +486,52 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - ExpMin= 1.50D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 4.02D-04 - Largest core mixing into a valence orbital is 3.63D-04 - Largest valence mixing into a core orbital is 4.02D-04 - Largest core mixing into a valence orbital is 3.63D-04 - Range of M.O.s used for correlation: 11 68 - NBasis= 68 NAE= 14 NBE= 14 NFC= 10 NFV= 0 - NROrb= 58 NOA= 4 NOB= 4 NVA= 54 NVB= 54 - Singles contribution to E2= -0.1426006656D-15 - Leave Link 801 at Wed Mar 27 04:29:43 2019, MaxMem= 33554432 cpu: 0.7 + Range of M.O.s used for correlation: 7 68 + NBasis= 68 NAE= 14 NBE= 14 NFC= 6 NFV= 0 + NROrb= 62 NOA= 8 NOB= 8 NVA= 54 NVB= 54 + Singles contribution to E2= -0.1435345582D-15 + Leave Link 801 at Mon Apr 1 16:58:30 2019, MaxMem= 13421772800 cpu: 12.9 (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. - ModeAB= 2 MOrb= 4 LenV= 33209655 - LASXX= 93557 LTotXX= 93557 LenRXX= 93557 - LTotAB= 100125 MaxLAS= 714792 LenRXY= 714792 - NonZer= 754928 LenScr= 1572864 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 2381213 + ModeAB= 2 MOrb= 8 LenV= 13421423775 + LASXX= 219998 LTotXX= 219998 LenRXX= 219998 + LTotAB= 237312 MaxLAS= 1528176 LenRXY= 1528176 + NonZer= 1613984 LenScr= 2949120 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 4697294 MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 1 - JobTyp=1 Pass 1: I= 1 to 4. + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 8. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 2 MOrb= 4 LenV= 33209655 - LASXX= 93557 LTotXX= 93557 LenRXX= 714792 - LTotAB= 86707 MaxLAS= 714792 LenRXY= 86707 - NonZer= 754928 LenScr= 1572864 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 2374363 + ModeAB= 2 MOrb= 8 LenV= 13421423775 + LASXX= 219998 LTotXX= 219998 LenRXX= 1528176 + LTotAB= 179664 MaxLAS= 1528176 LenRXY= 179664 + NonZer= 1613984 LenScr= 2949120 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 4656960 MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 1 - JobTyp=2 Pass 1: I= 1 to 4. + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 8. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): - alpha-alpha T2 = 0.1013497908D-01 E2= -0.2519545025D-01 - alpha-beta T2 = 0.5506266465D-01 E2= -0.1504489111D+00 - beta-beta T2 = 0.1013497908D-01 E2= -0.2519545025D-01 - ANorm= 0.1036982460D+01 - E2 = -0.2008398116D+00 EUMP2 = -0.62165437889481D+03 + alpha-alpha T2 = 0.1040421373D-01 E2= -0.2643205569D-01 + alpha-beta T2 = 0.5662169363D-01 E2= -0.1589970803D+00 + beta-beta T2 = 0.1040421373D-01 E2= -0.2643205569D-01 + ANorm= 0.1037993315D+01 + E2 = -0.2118611917D+00 EUMP2 = -0.62166540027490D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.62145353908D+03 E(PMP2)= -0.62165437889D+03 - Leave Link 804 at Wed Mar 27 04:29:46 2019, MaxMem= 33554432 cpu: 2.8 + E(PUHF)= -0.62145353908D+03 E(PMP2)= -0.62166540027D+03 + Leave Link 804 at Mon Apr 1 16:58:31 2019, MaxMem= 13421772800 cpu: 30.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) - CIDS: MDV= 33554432. - Frozen-core window: NFC= 10 NFV= 0. + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. @@ -550,115 +546,115 @@ Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - MP4(R+Q)= 0.22710972D-01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + MP4(R+Q)= 0.23184453D-01 Maximum subspace dimension= 5 - Norm of the A-vectors is 4.3516486D-02 conv= 1.00D-05. - RLE energy= -0.1956101574 - E3= -0.17341503D-01 EROMP3= -0.62167172040D+03 - E4(SDQ)= 0.10501423D-02 ROMP4(SDQ)= -0.62167067026D+03 + Norm of the A-vectors is 4.6073624D-02 conv= 1.00D-05. + RLE energy= -0.2065769456 + E3= -0.17765036D-01 EROMP3= -0.62168316531D+03 + E4(SDQ)= 0.76946718D-03 ROMP4(SDQ)= -0.62168239584D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.19547034 E(Corr)= -621.64900943 - NORM(A)= 0.10347710D+01 + DE(Corr)= -0.20644177 E(Corr)= -621.65998086 + NORM(A)= 0.10357625D+01 Iteration Nr. 2 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.5892369D-01 conv= 1.00D-05. - RLE energy= -0.2069205863 - DE(Corr)= -0.21264070 E(CORR)= -621.66617978 Delta=-1.72D-02 - NORM(A)= 0.10387946D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.9548142D-01 conv= 1.00D-05. + RLE energy= -0.2169696286 + DE(Corr)= -0.22402838 E(CORR)= -621.67756746 Delta=-1.76D-02 + NORM(A)= 0.10393830D+01 Iteration Nr. 3 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 7.6948929D-02 conv= 1.00D-05. - RLE energy= -0.2103019034 - DE(Corr)= -0.21480738 E(CORR)= -621.66834646 Delta=-2.17D-03 - NORM(A)= 0.10402771D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.0297365D-01 conv= 1.00D-05. + RLE energy= -0.2240178009 + DE(Corr)= -0.22615709 E(CORR)= -621.67969617 Delta=-2.13D-03 + NORM(A)= 0.10423022D+01 Iteration Nr. 4 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 5.2003651D-02 conv= 1.00D-05. - RLE energy= -0.2163905803 - DE(Corr)= -0.21544024 E(CORR)= -621.66897933 Delta=-6.33D-04 - NORM(A)= 0.10430061D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 4.5436698D-02 conv= 1.00D-05. + RLE energy= -0.2277050948 + DE(Corr)= -0.22750079 E(CORR)= -621.68103987 Delta=-1.34D-03 + NORM(A)= 0.10440366D+01 Iteration Nr. 5 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 6.8739937D-03 conv= 1.00D-05. - RLE energy= -0.2158049574 - DE(Corr)= -0.21668696 E(CORR)= -621.67022604 Delta=-1.25D-03 - NORM(A)= 0.10428086D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.0277501D-02 conv= 1.00D-05. + RLE energy= -0.2272821392 + DE(Corr)= -0.22834213 E(CORR)= -621.68188121 Delta=-8.41D-04 + NORM(A)= 0.10439239D+01 Iteration Nr. 6 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 7.5267801D-03 conv= 1.00D-05. - RLE energy= -0.2167694981 - DE(Corr)= -0.21657899 E(CORR)= -621.67011807 Delta= 1.08D-04 - NORM(A)= 0.10432801D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.1323436D-02 conv= 1.00D-05. + RLE energy= -0.2285197368 + DE(Corr)= -0.22826254 E(CORR)= -621.68180162 Delta= 7.96D-05 + NORM(A)= 0.10445280D+01 Iteration Nr. 7 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 8.5764908D-04 conv= 1.00D-05. - RLE energy= -0.2167660661 - DE(Corr)= -0.21676625 E(CORR)= -621.67030533 Delta=-1.87D-04 - NORM(A)= 0.10432874D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.1076461D-03 conv= 1.00D-05. + RLE energy= -0.2285137562 + DE(Corr)= -0.22851515 E(CORR)= -621.68205423 Delta=-2.53D-04 + NORM(A)= 0.10445370D+01 Iteration Nr. 8 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 3.4346185D-04 conv= 1.00D-05. - RLE energy= -0.2167654414 - DE(Corr)= -0.21676621 E(CORR)= -621.67030529 Delta= 4.40D-08 - NORM(A)= 0.10432884D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 5.2017766D-04 conv= 1.00D-05. + RLE energy= -0.2285144791 + DE(Corr)= -0.22851512 E(CORR)= -621.68205421 Delta= 2.38D-08 + NORM(A)= 0.10445364D+01 Iteration Nr. 9 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.0819835D-04 conv= 1.00D-05. - RLE energy= -0.2167661399 - DE(Corr)= -0.21676605 E(CORR)= -621.67030513 Delta= 1.58D-07 - NORM(A)= 0.10432886D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.9041049D-04 conv= 1.00D-05. + RLE energy= -0.2285146814 + DE(Corr)= -0.22851462 E(CORR)= -621.68205370 Delta= 5.04D-07 + NORM(A)= 0.10445380D+01 Iteration Nr. 10 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 5.0789527D-05 conv= 1.00D-05. - RLE energy= -0.2167660570 - DE(Corr)= -0.21676607 E(CORR)= -621.67030515 Delta=-1.90D-08 - NORM(A)= 0.10432886D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 6.1680563D-05 conv= 1.00D-05. + RLE energy= -0.2285146297 + DE(Corr)= -0.22851462 E(CORR)= -621.68205371 Delta=-1.55D-09 + NORM(A)= 0.10445380D+01 Iteration Nr. 11 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 1.8569354D-05 conv= 1.00D-05. - RLE energy= -0.2167661359 - DE(Corr)= -0.21676612 E(CORR)= -621.67030520 Delta=-5.47D-08 - NORM(A)= 0.10432885D+01 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.4727322D-05 conv= 1.00D-05. + RLE energy= -0.2285147107 + DE(Corr)= -0.22851470 E(CORR)= -621.68205378 Delta=-7.29D-08 + NORM(A)= 0.10445379D+01 Iteration Nr. 12 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 44 - NAB= 16 NAA= 6 NBB= 6. - Norm of the A-vectors is 6.4873725D-06 conv= 1.00D-05. - RLE energy= -0.2167661327 - DE(Corr)= -0.21676613 E(CORR)= -621.67030521 Delta=-6.59D-09 - NORM(A)= 0.10432885D+01 - CI/CC converged in 12 iterations to DelEn=-6.59D-09 Conv= 1.00D-07 ErrA1= 6.49D-06 Conv= 1.00D-05 - Largest amplitude= 3.26D-02 - Time for triples= 66.92 seconds. - T4(CCSD)= -0.81560052D-02 - T5(CCSD)= 0.50894921D-04 - CCSD(T)= -0.62167841032D+03 + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 7.6484372D-06 conv= 1.00D-05. + RLE energy= -0.2285147509 + DE(Corr)= -0.22851474 E(CORR)= -621.68205382 Delta=-4.58D-08 + NORM(A)= 0.10445379D+01 + CI/CC converged in 12 iterations to DelEn=-4.58D-08 Conv= 1.00D-07 ErrA1= 7.65D-06 Conv= 1.00D-05 + Largest amplitude= 3.25D-02 + Time for triples= 3469.65 seconds. + T4(CCSD)= -0.84698183D-02 + T5(CCSD)= 0.72284639D-04 + CCSD(T)= -0.62169045136D+03 Discarding MO integrals. - Leave Link 913 at Wed Mar 27 04:36:10 2019, MaxMem= 33554432 cpu: 72.1 + Leave Link 913 at Mon Apr 1 17:01:22 2019, MaxMem= 13421772800 cpu: 3927.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -702,31 +698,31 @@ 3 3S 0.00005 0.00005 -0.00110 -0.00197 0.00000 4 4S -0.00001 0.00017 0.00011 0.00058 0.00000 5 5S 0.00000 -0.00001 0.00006 0.00025 0.00000 - 6 6PX 0.00000 0.00000 0.00000 0.00000 -0.00002 - 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 -0.00002 8 6PZ 0.00000 -0.00011 -0.00006 0.00008 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00004 0.00008 -0.00087 -0.00223 0.00000 - 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00040 - 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 -0.00040 14 8PZ 0.00001 -0.00002 -0.00037 0.00005 0.00000 - 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\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Na\Cl,1,2.3607642\\Ve - rsion=ES64L-G09RevD.01\State=1-SG\HF=-621.4535391\MP2=-621.6543789\MP3 - =-621.6717204\PUHF=-621.4535391\PMP2-0=-621.6543789\MP4SDQ=-621.670670 - 3\CCSD=-621.6703052\CCSD(T)=-621.6784103\RMSD=2.437e-09\PG=C*V [C*(Na1 - Cl1)]\\@ + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-RW\CC-pVTZ\Cl1Na1\LOOS\01-Apr-2019\0 + \\#p ROCCSD(T,Window=(7,0)) cc-pVTZ pop=full gfprint\\G2\\0,1\Na\Cl,1, + 2.3607642\\Version=ES64L-G09RevD.01\State=1-SG\HF=-621.4535391\MP2=-62 + 1.6654003\MP3=-621.6831653\PUHF=-621.4535391\PMP2-0=-621.6654003\MP4SD + Q=-621.6823958\CCSD=-621.6820538\CCSD(T)=-621.6904514\RMSD=2.437e-09\P + G=C*V [C*(Na1Cl1)]\\@ - THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE - MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE - WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE - DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE - LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED - TO BE SOLUBLE. + ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY + DOESN'T HAVE TIME TO ROCK IT. - -- P. A. M. DIRAC, 1929 - Job cpu time: 0 days 0 hours 1 minutes 17.5 seconds. - File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 2 Scr= 1 - Normal termination of Gaussian 09 at Wed Mar 27 04:36:10 2019. + -- FROM THE BACK OF A SUGAR PACKET + Job cpu time: 0 days 1 hours 6 minutes 56.8 seconds. + File lengths (MBytes): RWF= 125 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Mon Apr 1 17:01:22 2019.