diff --git a/G09/Mixed_core/Molecules/vqz/BeH.out b/G09/Mixed_core/Molecules/vqz/BeH.out index 2ea09f3..4e92371 100644 --- a/G09/Mixed_core/Molecules/vqz/BeH.out +++ b/G09/Mixed_core/Molecules/vqz/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/42176/Gau-41101.inp" -scrdir="/mnt/beegfs/tmpdir/42176/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 41102. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42179/Gau-51886.inp" -scrdir="/mnt/beegfs/tmpdir/42179/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 51887. 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 - 29-Mar-2019 + 30-Mar-2019 ****************************************** - ------------------------------------- - #p ROCCSD(T) cc-pVQZ pop=full gfprint - ------------------------------------- + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Fri Mar 29 11:44:14 2019, MaxMem= 0 cpu: 0.0 + Leave Link 1 at Sat Mar 30 23:17:43 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 Fri Mar 29 11:44:14 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 101 at Sat Mar 30 23:17:44 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 Fri Mar 29 11:44:14 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Sat Mar 30 23:17:44 2019, MaxMem= 33554432 cpu: 0.0 (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. @@ -231,17 +231,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Fri Mar 29 11:44:14 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Sat Mar 30 23:17:44 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. One-electron integrals computed using PRISM. NBasis= 85 RedAO= T EigKep= 1.99D-03 NBF= 35 10 20 20 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 35 10 20 20 - Leave Link 302 at Fri Mar 29 11:44:14 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Sat Mar 30 23:17:44 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Fri Mar 29 11:44:14 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Sat Mar 30 23:17:44 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 4.26D-02 ExpMax= 1.46D+04 ExpMxC= 1.41D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. @@ -267,7 +267,7 @@ (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 2-SG. - Leave Link 401 at Fri Mar 29 11:44:15 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 401 at Sat Mar 30 23:17:44 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -444,7 +444,7 @@ KE= 1.514824875785D+01 PE=-3.793381586314D+01 EE= 6.057350472991D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Fri Mar 29 11:44:17 2019, MaxMem= 33554432 cpu: 1.6 + Leave Link 502 at Sat Mar 30 23:17:46 2019, MaxMem= 33554432 cpu: 1.4 (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 @@ -456,59 +456,51 @@ 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= 4.26D-02 ExpMax= 1.46D+04 ExpMxC= 1.41D+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 4.51D-04 - Largest core mixing into a valence orbital is 7.51D-05 - Largest valence mixing into a core orbital is 4.77D-04 - Largest core mixing into a valence orbital is 6.53D-05 - Range of M.O.s used for correlation: 2 85 - NBasis= 85 NAE= 3 NBE= 2 NFC= 1 NFV= 0 - NROrb= 84 NOA= 2 NOB= 1 NVA= 82 NVB= 83 - Singles contribution to E2= -0.1449771289D-03 - Leave Link 801 at Fri Mar 29 11:44:18 2019, MaxMem= 33554432 cpu: 1.0 + Range of M.O.s used for correlation: 1 85 + NBasis= 85 NAE= 3 NBE= 2 NFC= 0 NFV= 0 + NROrb= 85 NOA= 3 NOB= 2 NVA= 82 NVB= 83 + Singles contribution to E2= -0.1556399356D-03 + Leave Link 801 at Sat Mar 30 23:17:47 2019, MaxMem= 33554432 cpu: 0.9 (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= 33119195 - LASXX= 149226 LTotXX= 149226 LenRXX= 149226 - LTotAB= 156890 MaxLAS= 934920 LenRXY= 934920 - NonZer= 991368 LenScr= 2162688 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 3246834 + ModeAB= 2 MOrb= 3 LenV= 33116444 + LASXX= 231189 LTotXX= 231189 LenRXX= 231189 + LTotAB= 243210 MaxLAS= 1419075 LenRXY= 1419075 + NonZer= 1504755 LenScr= 2883584 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 4533848 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= 33119195 - LASXX= 75138 LTotXX= 75138 LenRXX= 467460 - LTotAB= 74902 MaxLAS= 467460 LenRXY= 74902 - NonZer= 495684 LenScr= 1441792 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 1984154 + ModeAB= 2 MOrb= 2 LenV= 33116444 + LASXX= 155274 LTotXX= 155274 LenRXX= 946050 + LTotAB= 150807 MaxLAS= 946050 LenRXY= 150807 + NonZer= 1003170 LenScr= 2162688 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3259545 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 = 0.9270092877D-03 E2= -0.1600379917D-02 - alpha-beta T2 = 0.1443890931D-01 E2= -0.3341011378D-01 - beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 - ANorm= 0.1007737814D+01 - E2 = -0.3515547082D-01 EUMP2 = -0.15188214126894D+02 + alpha-alpha T2 = 0.1033220160D-02 E2= -0.2505054873D-02 + alpha-beta T2 = 0.1563870010D-01 E2= -0.5293459499D-01 + beta-beta T2 = 0.4383376928D-04 E2= -0.3798079455D-03 + ANorm= 0.1008408049D+01 + E2 = -0.5597509774D-01 EUMP2 = -0.15209033753818D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 - E(PUHF)= -0.15153058656D+02 E(PMP2)= -0.15188214127D+02 - Leave Link 804 at Fri Mar 29 11:44:22 2019, MaxMem= 33554432 cpu: 3.8 + E(PUHF)= -0.15153058656D+02 E(PMP2)= -0.15209033754D+02 + Leave Link 804 at Sat Mar 30 23:17:51 2019, MaxMem= 33554432 cpu: 4.1 (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. @@ -523,107 +515,115 @@ 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)= 0.68639559D-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)= 0.88987974D-02 Maximum subspace dimension= 5 - Norm of the A-vectors is 4.2947926D-03 conv= 1.00D-05. - RLE energy= -0.0346245806 - E3= -0.63224568D-02 EROMP3= -0.15194536584D+02 - E4(SDQ)= -0.18578919D-02 ROMP4(SDQ)= -0.15196394476D+02 + Norm of the A-vectors is 4.8629723D-03 conv= 1.00D-05. + RLE energy= -0.0553690138 + E3= -0.82838103D-02 EROMP3= -0.15217317564D+02 + E4(SDQ)= -0.20179625D-02 ROMP4(SDQ)= -0.15219335527D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.34616265E-01 E(Corr)= -15.187674921 - NORM(A)= 0.10074396D+01 + DE(Corr)= -0.55362253E-01 E(Corr)= -15.208420909 + NORM(A)= 0.10080847D+01 Iteration Nr. 2 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 5.7205604D-02 conv= 1.00D-05. - RLE energy= -0.0350072695 - DE(Corr)= -0.40828656E-01 E(CORR)= -15.193887312 Delta=-6.21D-03 - NORM(A)= 0.10076665D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 6.5031618D-02 conv= 1.00D-05. + RLE energy= -0.0561633433 + DE(Corr)= -0.63525452E-01 E(CORR)= -15.216584108 Delta=-8.16D-03 + NORM(A)= 0.10084509D+01 Iteration Nr. 3 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 5.5124680D-02 conv= 1.00D-05. - RLE energy= -0.0373513727 - DE(Corr)= -0.40960682E-01 E(CORR)= -15.194019339 Delta=-1.32D-04 - NORM(A)= 0.10092446D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 6.1048855D-02 conv= 1.00D-05. + RLE energy= -0.0587906226 + DE(Corr)= -0.63753835E-01 E(CORR)= -15.216812491 Delta=-2.28D-04 + NORM(A)= 0.10099211D+01 Iteration Nr. 4 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 4.2102983D-02 conv= 1.00D-05. - RLE energy= -0.0442574873 - DE(Corr)= -0.41792032E-01 E(CORR)= -15.194850688 Delta=-8.31D-04 - NORM(A)= 0.10161980D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 4.7250585D-02 conv= 1.00D-05. + RLE energy= -0.0192579678 + DE(Corr)= -0.64566077E-01 E(CORR)= -15.217624733 Delta=-8.12D-04 + NORM(A)= 0.10150651D+01 Iteration Nr. 5 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 2.8345381D-03 conv= 1.00D-05. - RLE energy= -0.0452151015 - DE(Corr)= -0.44381988E-01 E(CORR)= -15.197440644 Delta=-2.59D-03 - NORM(A)= 0.10177326D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 2.5253002D-01 conv= 1.00D-05. + RLE energy= -0.0633623006 + DE(Corr)= -0.51173133E-01 E(CORR)= -15.204231789 Delta= 1.34D-02 + NORM(A)= 0.10139960D+01 Iteration Nr. 6 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 4.3015053D-03 conv= 1.00D-05. - RLE energy= -0.0444954946 - DE(Corr)= -0.44759183E-01 E(CORR)= -15.197817839 Delta=-3.77D-04 - NORM(A)= 0.10168545D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 2.1365947D-02 conv= 1.00D-05. + RLE energy= -0.0675217238 + DE(Corr)= -0.66165651E-01 E(CORR)= -15.219224307 Delta=-1.50D-02 + NORM(A)= 0.10176796D+01 Iteration Nr. 7 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 2.7188685D-04 conv= 1.00D-05. - RLE energy= -0.0445094685 - DE(Corr)= -0.44501145E-01 E(CORR)= -15.197559801 Delta= 2.58D-04 - NORM(A)= 0.10168842D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.1848706D-03 conv= 1.00D-05. + RLE energy= -0.0673402142 + DE(Corr)= -0.67447047E-01 E(CORR)= -15.220505703 Delta=-1.28D-03 + NORM(A)= 0.10173206D+01 Iteration Nr. 8 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 1.1345976D-04 conv= 1.00D-05. - RLE energy= -0.0445066949 - DE(Corr)= -0.44507049E-01 E(CORR)= -15.197565705 Delta=-5.90D-06 - NORM(A)= 0.10168792D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 4.1237335D-04 conv= 1.00D-05. + RLE energy= -0.0674029875 + DE(Corr)= -0.67369733E-01 E(CORR)= -15.220428389 Delta= 7.73D-05 + NORM(A)= 0.10174465D+01 Iteration Nr. 9 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 3.5813154D-05 conv= 1.00D-05. - RLE energy= -0.0445062365 - DE(Corr)= -0.44506240E-01 E(CORR)= -15.197564896 Delta= 8.10D-07 - NORM(A)= 0.10168789D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 8.8143018D-05 conv= 1.00D-05. + RLE energy= -0.0673955792 + DE(Corr)= -0.67397746E-01 E(CORR)= -15.220456402 Delta=-2.80D-05 + NORM(A)= 0.10174314D+01 Iteration Nr. 10 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 1.2327548D-05 conv= 1.00D-05. - RLE energy= -0.0445060648 - DE(Corr)= -0.44506099E-01 E(CORR)= -15.197564755 Delta= 1.41D-07 - NORM(A)= 0.10168787D+01 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 2.9502179D-05 conv= 1.00D-05. + RLE energy= -0.0673936367 + DE(Corr)= -0.67394539E-01 E(CORR)= -15.220453195 Delta= 3.21D-06 + NORM(A)= 0.10174269D+01 Iteration Nr. 11 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 6 - NAB= 2 NAA= 1 NBB= 0. - Norm of the A-vectors is 3.4979351D-06 conv= 1.00D-05. - RLE energy= -0.0445061360 - DE(Corr)= -0.44506067E-01 E(CORR)= -15.197564723 Delta= 3.14D-08 - NORM(A)= 0.10168791D+01 - CI/CC converged in 11 iterations to DelEn= 3.14D-08 Conv= 1.00D-07 ErrA1= 3.50D-06 Conv= 1.00D-05 - Largest amplitude= 3.26D-02 - Time for triples= 5.21 seconds. - T4(CCSD)= -0.57412290D-03 - T5(CCSD)= -0.17865262D-05 - CCSD(T)= -0.15198140633D+02 + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 6.7788554D-06 conv= 1.00D-05. + RLE energy= -0.0673936553 + DE(Corr)= -0.67393643E-01 E(CORR)= -15.220452299 Delta= 8.96D-07 + NORM(A)= 0.10174269D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 2.4159716D-06 conv= 1.00D-05. + RLE energy= -0.0673936473 + DE(Corr)= -0.67393638E-01 E(CORR)= -15.220452294 Delta= 5.49D-09 + NORM(A)= 0.10174270D+01 + CI/CC converged in 12 iterations to DelEn= 5.49D-09 Conv= 1.00D-07 ErrA1= 2.42D-06 Conv= 1.00D-05 + Largest amplitude= 3.20D-02 + Time for triples= 11.24 seconds. + T4(CCSD)= -0.72605184D-03 + T5(CCSD)= 0.42959536D-05 + CCSD(T)= -0.15221174050D+02 Discarding MO integrals. - Leave Link 913 at Fri Mar 29 11:45:02 2019, MaxMem= 33554432 cpu: 8.3 + Leave Link 913 at Sat Mar 30 23:19:07 2019, MaxMem= 33554432 cpu: 15.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -4761,19 +4761,27 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Fri Mar 29 11:45:02 2019, MaxMem= 33554432 cpu: 0.3 + Leave Link 601 at Sat Mar 30 23:19:08 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\Be1H1(2)\LOOS\29-Mar-2019 - \0\\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34380733\\ - Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1530587\MP2=-15.1882141\MP3 - =-15.1945366\PUHF=-15.1530587\PMP2-0=-15.1882141\MP4SDQ=-15.1963945\CC - SD=-15.1975647\CCSD(T)=-15.1981406\RMSD=2.914e-09\PG=C*V [C*(H1Be1)]\\ - @ + 1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC1\CC-pVQZ\Be1H1(2)\LOOS\30-Mar-201 + 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2 + \\0,2\Be\H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.15 + 30587\MP2=-15.2090338\MP3=-15.2173176\PUHF=-15.1530587\PMP2-0=-15.2090 + 338\MP4SDQ=-15.2193355\CCSD=-15.2204523\CCSD(T)=-15.221174\RMSD=2.914e + -09\PG=C*V [C*(H1Be1)]\\@ - THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. + THESE ARE THE TIMES THAT TRY MENS SOULS. + THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, + SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, + DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. + TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, + YET WE HAVE THIS CONSOLATION WITH US, + THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. + WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, + 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. - -- PETER'S THEORY OF RELATIVITY - Job cpu time: 0 days 0 hours 0 minutes 15.9 seconds. - File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 2 Scr= 1 - Normal termination of Gaussian 09 at Fri Mar 29 11:45:02 2019. + -- TOM PAINE + Job cpu time: 0 days 0 hours 0 minutes 23.1 seconds. + File lengths (MBytes): RWF= 112 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Sat Mar 30 23:19:08 2019. diff --git a/G09/Mixed_core/Molecules/vqz/Li2.out b/G09/Mixed_core/Molecules/vqz/Li2.out index 20b440c..fa65611 100644 --- a/G09/Mixed_core/Molecules/vqz/Li2.out +++ b/G09/Mixed_core/Molecules/vqz/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/42176/Gau-48548.inp" -scrdir="/mnt/beegfs/tmpdir/42176/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 48549. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42179/Gau-61549.inp" -scrdir="/mnt/beegfs/tmpdir/42179/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 61550. 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 - 30-Mar-2019 + 1-Apr-2019 ****************************************** - ------------------------------------- - #p ROCCSD(T) cc-pVQZ pop=full gfprint - ------------------------------------- + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Sat Mar 30 12:16:13 2019, MaxMem= 0 cpu: 0.0 + Leave Link 1 at Mon Apr 1 08:37:51 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 Sat Mar 30 12:16:13 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 101 at Mon Apr 1 08:37:51 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 Sat Mar 30 12:16:13 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Mon Apr 1 08:37:51 2019, MaxMem= 33554432 cpu: 0.0 (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. @@ -261,7 +261,7 @@ 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 12:16:13 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Mon Apr 1 08:37:51 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. @@ -269,10 +269,10 @@ One-electron integral symmetry used in STVInt NBasis= 110 RedAO= T EigKep= 4.29D-04 NBF= 22 7 13 13 7 22 13 13 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 22 7 13 13 7 22 13 13 - Leave Link 302 at Sat Mar 30 12:16:13 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Mon Apr 1 08:37:51 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Sat Mar 30 12:16:13 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Mon Apr 1 08:37:51 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.80D-02 ExpMax= 6.60D+03 ExpMxC= 6.43D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. @@ -302,7 +302,7 @@ (PIG) (PIG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. - Leave Link 401 at Sat Mar 30 12:16:13 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 401 at Mon Apr 1 08:37:52 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -438,7 +438,7 @@ KE= 1.488198932834D+01 PE=-3.794812619041D+01 EE= 6.444277515144D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Sat Mar 30 12:16:15 2019, MaxMem= 33554432 cpu: 1.9 + Leave Link 502 at Mon Apr 1 08:37:54 2019, MaxMem= 33554432 cpu: 2.2 (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 @@ -450,66 +450,57 @@ 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= 6.60D+03 ExpMxC= 6.43D+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 - DSYEVD-2 returned Info= 1623 IAlg= 4 N= 55 NDim= 55 NE2= 609099 trying DSYEV. - Largest valence mixing into a core orbital is 6.69D-04 - Largest core mixing into a valence orbital is 2.64D-04 - Largest valence mixing into a core orbital is 6.69D-04 - Largest core mixing into a valence orbital is 2.64D-04 - Range of M.O.s used for correlation: 3 110 - NBasis= 110 NAE= 3 NBE= 3 NFC= 2 NFV= 0 - NROrb= 108 NOA= 1 NOB= 1 NVA= 107 NVB= 107 + Range of M.O.s used for correlation: 1 110 + NBasis= 110 NAE= 3 NBE= 3 NFC= 0 NFV= 0 + NROrb= 110 NOA= 3 NOB= 3 NVA= 107 NVB= 107 **** Warning!!: The largest alpha MO coefficient is 0.14662816D+02 **** Warning!!: The largest beta MO coefficient is 0.14662816D+02 - Singles contribution to E2= -0.2281768523D-16 - Leave Link 801 at Sat Mar 30 12:16:17 2019, MaxMem= 33554432 cpu: 1.3 + Singles contribution to E2= -0.2373569626D-16 + Leave Link 801 at Mon Apr 1 08:37:56 2019, MaxMem= 33554432 cpu: 1.3 (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= 32985718 - LASXX= 79572 LTotXX= 79572 LenRXX= 162186 - LTotAB= 82614 MaxLAS= 591192 LenRXY= 0 - NonZer= 241758 LenScr= 720896 LnRSAI= 591192 - LnScr1= 1441792 LExtra= 0 Total= 2916066 + ModeAB= 4 MOrb= 3 LenV= 32978604 + LASXX= 250906 LTotXX= 250906 LenRXX= 511596 + LTotAB= 260690 MaxLAS= 1806420 LenRXY= 0 + NonZer= 762502 LenScr= 1572864 LnRSAI= 1806420 + LnScr1= 3276800 LExtra= 0 Total= 7167680 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= 32985718 - LASXX= 79572 LTotXX= 79572 LenRXX= 160530 - LTotAB= 80958 MaxLAS= 591192 LenRXY= 0 - NonZer= 240102 LenScr= 720896 LnRSAI= 591192 - LnScr1= 1441792 LExtra= 0 Total= 2914410 + ModeAB= 4 MOrb= 3 LenV= 32978604 + LASXX= 250906 LTotXX= 250906 LenRXX= 496309 + LTotAB= 245403 MaxLAS= 1806420 LenRXY= 0 + NonZer= 747215 LenScr= 1572864 LnRSAI= 1806420 + LnScr1= 3276800 LExtra= 0 Total= 7152393 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 = 0.3401366332D-01 E2= -0.2208696457D-01 - beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 - ANorm= 0.1016864624D+01 - E2 = -0.2208696457D-01 EUMP2 = -0.14893815819656D+02 + alpha-alpha T2 = 0.1164740706D-03 E2= -0.4855718283D-03 + alpha-beta T2 = 0.3759439006D-01 E2= -0.5342057546D-01 + beta-beta T2 = 0.1164740706D-03 E2= -0.4855718283D-03 + ANorm= 0.1018738111D+01 + E2 = -0.5439171912D-01 EUMP2 = -0.14926120574205D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.14871728855D+02 E(PMP2)= -0.14893815820D+02 - Leave Link 804 at Sat Mar 30 12:16:21 2019, MaxMem= 33554432 cpu: 4.4 + E(PUHF)= -0.14871728855D+02 E(PMP2)= -0.14926120574D+02 + Leave Link 804 at Mon Apr 1 08:38:02 2019, MaxMem= 33554432 cpu: 6.0 (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. @@ -524,115 +515,131 @@ 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)= 0.55146737D-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)= 0.98325051D-02 Maximum subspace dimension= 5 - Norm of the A-vectors is 7.6873760D-03 conv= 1.00D-05. - RLE energy= -0.0213604185 - E3= -0.47634151D-02 EROMP3= -0.14898579235D+02 - E4(SDQ)= -0.26495728D-02 ROMP4(SDQ)= -0.14901228808D+02 + Norm of the A-vectors is 9.7801446D-03 conv= 1.00D-05. + RLE energy= -0.0534649533 + E3= -0.88896746D-02 EROMP3= -0.14935010249D+02 + E4(SDQ)= -0.31238862D-02 ROMP4(SDQ)= -0.14938134135D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.21335706E-01 E(Corr)= -14.893064561 - NORM(A)= 0.10156028D+01 + DE(Corr)= -0.53448889E-01 E(Corr)= -14.925177744 + NORM(A)= 0.10172529D+01 Iteration Nr. 2 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 7.1969522D-02 conv= 1.00D-05. - RLE energy= -0.0216425617 - DE(Corr)= -0.25924668E-01 E(CORR)= -14.897653523 Delta=-4.59D-03 - NORM(A)= 0.10161903D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 9.5650662D-02 conv= 1.00D-05. + RLE energy= -0.0550659774 + DE(Corr)= -0.62133678E-01 E(CORR)= -14.933862533 Delta=-8.68D-03 + NORM(A)= 0.10190667D+01 Iteration Nr. 3 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 6.9982664D-02 conv= 1.00D-05. - RLE energy= -0.0248325931 - DE(Corr)= -0.26107640E-01 E(CORR)= -14.897836495 Delta=-1.83D-04 - NORM(A)= 0.10237008D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 8.5991169D-02 conv= 1.00D-05. + RLE energy= -0.0567895820 + DE(Corr)= -0.62782025E-01 E(CORR)= -14.934510880 Delta=-6.48D-04 + NORM(A)= 0.10218889D+01 Iteration Nr. 4 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 4.9584809D-02 conv= 1.00D-05. - RLE energy= 0.0150330347 - DE(Corr)= -0.27852083E-01 E(CORR)= -14.899580938 Delta=-1.74D-03 - NORM(A)= 0.10965681D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 7.5770898D-02 conv= 1.00D-05. + RLE energy= -0.4455317343 + DE(Corr)= -0.63484404E-01 E(CORR)= -14.935213260 Delta=-7.02D-04 + NORM(A)= 0.47380196D+01 Iteration Nr. 5 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 2.6786384D-01 conv= 1.00D-05. - RLE energy= -0.0254620713 - DE(Corr)= -0.19467389E-02 E(CORR)= -14.873675594 Delta= 2.59D-02 - NORM(A)= 0.10258493D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 4.9259173D+00 conv= 1.00D-05. + RLE energy= -0.0061400624 + DE(Corr)= -0.69960765E-01 E(CORR)= -14.941689621 Delta=-6.48D-03 + NORM(A)= 0.10522188D+01 Iteration Nr. 6 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 4.5042192D-02 conv= 1.00D-05. - RLE energy= -0.0330316563 - DE(Corr)= -0.28258836E-01 E(CORR)= -14.899987691 Delta=-2.63D-02 - NORM(A)= 0.10552789D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 3.5697592D-01 conv= 1.00D-05. + RLE energy= -0.0662615660 + DE(Corr)= -0.40506157E-01 E(CORR)= -14.912235012 Delta= 2.95D-02 + NORM(A)= 0.10404569D+01 Iteration Nr. 7 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 8.2107374D-03 conv= 1.00D-05. - RLE energy= -0.0318283206 - DE(Corr)= -0.32493469E-01 E(CORR)= -14.904222324 Delta=-4.23D-03 - NORM(A)= 0.10495588D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.8172244D-02 conv= 1.00D-05. + RLE energy= -0.0665816060 + DE(Corr)= -0.67482825E-01 E(CORR)= -14.939211680 Delta=-2.70D-02 + NORM(A)= 0.10417437D+01 Iteration Nr. 8 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 9.1553446D-04 conv= 1.00D-05. - RLE energy= -0.0319613803 - DE(Corr)= -0.31881330E-01 E(CORR)= -14.903610185 Delta= 6.12D-04 - NORM(A)= 0.10501870D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.5639926D-02 conv= 1.00D-05. + RLE energy= -0.0673831567 + DE(Corr)= -0.67643863E-01 E(CORR)= -14.939372718 Delta=-1.61D-04 + NORM(A)= 0.10449693D+01 Iteration Nr. 9 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 1.9823672D-04 conv= 1.00D-05. - RLE energy= -0.0319722299 - DE(Corr)= -0.31954686E-01 E(CORR)= -14.903683541 Delta=-7.34D-05 - NORM(A)= 0.10502354D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 9.7460080D-03 conv= 1.00D-05. + RLE energy= -0.0684042917 + DE(Corr)= -0.68041817E-01 E(CORR)= -14.939770673 Delta=-3.98D-04 + NORM(A)= 0.10493494D+01 Iteration Nr. 10 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 1.9640378D-04 conv= 1.00D-05. - RLE energy= -0.0319490165 - DE(Corr)= -0.31961161E-01 E(CORR)= -14.903690016 Delta=-6.47D-06 - NORM(A)= 0.10501224D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.1700507D-03 conv= 1.00D-05. + RLE energy= -0.0686821972 + DE(Corr)= -0.68549142E-01 E(CORR)= -14.940277997 Delta=-5.07D-04 + NORM(A)= 0.10505889D+01 Iteration Nr. 11 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 1.9804701D-05 conv= 1.00D-05. - RLE energy= -0.0319489107 - DE(Corr)= -0.31948999E-01 E(CORR)= -14.903677854 Delta= 1.22D-05 - NORM(A)= 0.10501218D+01 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 8.9501224D-05 conv= 1.00D-05. + RLE energy= -0.0686845807 + DE(Corr)= -0.68684253E-01 E(CORR)= -14.940413108 Delta=-1.35D-04 + NORM(A)= 0.10505985D+01 Iteration Nr. 12 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 6.9131188D-06 conv= 1.00D-05. - RLE energy= -0.0319490734 - DE(Corr)= -0.31949017E-01 E(CORR)= -14.903677872 Delta=-1.79D-08 - NORM(A)= 0.10501224D+01 - CI/CC converged in 12 iterations to DelEn=-1.79D-08 Conv= 1.00D-07 ErrA1= 6.91D-06 Conv= 1.00D-05 - Largest amplitude= 8.20D-02 - Time for triples= 0.00 seconds. - T4(CCSD)= 0.00000000D+00 - T5(CCSD)= 0.00000000D+00 - CCSD(T)= -0.14903677872D+02 + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.8109103D-05 conv= 1.00D-05. + RLE energy= -0.0686857858 + DE(Corr)= -0.68685315E-01 E(CORR)= -14.940414170 Delta=-1.06D-06 + NORM(A)= 0.10506027D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 9.7913017D-06 conv= 1.00D-05. + RLE energy= -0.0686857050 + DE(Corr)= -0.68685668E-01 E(CORR)= -14.940414523 Delta=-3.53D-07 + NORM(A)= 0.10506024D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.9603690D-06 conv= 1.00D-05. + RLE energy= -0.0686857010 + DE(Corr)= -0.68685698E-01 E(CORR)= -14.940414553 Delta=-3.01D-08 + NORM(A)= 0.10506024D+01 + CI/CC converged in 14 iterations to DelEn=-3.01D-08 Conv= 1.00D-07 ErrA1= 2.96D-06 Conv= 1.00D-05 + Largest amplitude= 7.97D-02 + Time for triples= 62.48 seconds. + T4(CCSD)= -0.49202587D-03 + T5(CCSD)= 0.35203850D-05 + CCSD(T)= -0.14940903058D+02 Discarding MO integrals. - Leave Link 913 at Sat Mar 30 12:16:31 2019, MaxMem= 33554432 cpu: 3.8 + Leave Link 913 at Mon Apr 1 08:43:36 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. @@ -7339,18 +7346,18 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Mar 30 12:16:31 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 601 at Mon Apr 1 08:43:37 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\Li2\LOOS\30-Mar-2019\0\\# - p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\Li\Li,1,2.72127987\\Vers - ion=ES64L-G09RevD.01\State=1-SGG\HF=-14.8717289\MP2=-14.8938158\MP3=-1 - 4.8985792\PUHF=-14.8717289\PMP2-0=-14.8938158\MP4SDQ=-14.9012288\CCSD= - -14.9036779\CCSD(T)=-14.9036779\RMSD=1.558e-09\PG=D*H [C*(Li1.Li1)]\\@ + 1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC1\CC-pVQZ\Li2\LOOS\01-Apr-2019\0\\ + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\0,1 + \Li\Li,1,2.72127987\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-14.87172 + 89\MP2=-14.9261206\MP3=-14.9350102\PUHF=-14.8717289\PMP2-0=-14.9261206 + \MP4SDQ=-14.9381341\CCSD=-14.9404146\CCSD(T)=-14.9409031\RMSD=1.558e-0 + 9\PG=D*H [C*(Li1.Li1)]\\@ - THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS - TEND TO VANISH INTO THIN AIR. - -- R.S. MULLIKEN, J.C.P. 43,S2(1965) - Job cpu time: 0 days 0 hours 0 minutes 12.2 seconds. - File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 2 Scr= 1 - Normal termination of Gaussian 09 at Sat Mar 30 12:16:31 2019. + NATURE REVEALS EVERY SECRET ONCE. + - RALPH WALDO EMERSON + Job cpu time: 0 days 0 hours 1 minutes 22.1 seconds. + File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Mon Apr 1 08:43:37 2019. diff --git a/G09/Mixed_core/Molecules/vqz/LiH.out b/G09/Mixed_core/Molecules/vqz/LiH.out index 6125559..5310661 100644 --- a/G09/Mixed_core/Molecules/vqz/LiH.out +++ b/G09/Mixed_core/Molecules/vqz/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/42176/Gau-48636.inp" -scrdir="/mnt/beegfs/tmpdir/42176/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 48637. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42179/Gau-61633.inp" -scrdir="/mnt/beegfs/tmpdir/42179/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 61634. 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 - 30-Mar-2019 + 1-Apr-2019 ****************************************** - ------------------------------------- - #p ROCCSD(T) cc-pVQZ pop=full gfprint - ------------------------------------- + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Sat Mar 30 12:34:31 2019, MaxMem= 0 cpu: 0.0 + Leave Link 1 at Mon Apr 1 08:54:46 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 Sat Mar 30 12:34:31 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 101 at Mon Apr 1 08:54:46 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 Sat Mar 30 12:34:31 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Mon Apr 1 08:54:46 2019, MaxMem= 33554432 cpu: 0.0 (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. @@ -231,17 +231,17 @@ 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 12:34:31 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Mon Apr 1 08:54:46 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= 85 RedAO= T EigKep= 2.09D-03 NBF= 35 10 20 20 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 35 10 20 20 - Leave Link 302 at Sat Mar 30 12:34:31 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Mon Apr 1 08:54:46 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Sat Mar 30 12:34:31 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Mon Apr 1 08:54:46 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.80D-02 ExpMax= 6.60D+03 ExpMxC= 8.26D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. @@ -267,7 +267,7 @@ (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) The electronic state of the initial guess is 1-SG. - Leave Link 401 at Sat Mar 30 12:34:32 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 401 at Mon Apr 1 08:54:47 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -403,7 +403,7 @@ KE= 7.982129617549D+00 PE=-2.042752621232D+01 EE= 3.474937601709D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Sat Mar 30 12:34:33 2019, MaxMem= 33554432 cpu: 1.4 + Leave Link 502 at Mon Apr 1 08:54:48 2019, MaxMem= 33554432 cpu: 1.5 (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 = 0.0000 = 0.0000 S= 0.0000 - ExpMin= 1.80D-02 ExpMax= 6.60D+03 ExpMxC= 8.26D+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 6.45D-04 - Largest core mixing into a valence orbital is 9.55D-05 - Largest valence mixing into a core orbital is 6.45D-04 - Largest core mixing into a valence orbital is 9.55D-05 - Range of M.O.s used for correlation: 2 85 - NBasis= 85 NAE= 2 NBE= 2 NFC= 1 NFV= 0 - NROrb= 84 NOA= 1 NOB= 1 NVA= 83 NVB= 83 - Singles contribution to E2= -0.8521802631D-16 - Leave Link 801 at Sat Mar 30 12:34:34 2019, MaxMem= 33554432 cpu: 1.0 + Range of M.O.s used for correlation: 1 85 + NBasis= 85 NAE= 2 NBE= 2 NFC= 0 NFV= 0 + NROrb= 85 NOA= 2 NOB= 2 NVA= 83 NVB= 83 + Singles contribution to E2= -0.9145810081D-16 + Leave Link 801 at Mon Apr 1 08:54:49 2019, MaxMem= 33554432 cpu: 0.9 (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= 33118976 - LASXX= 75138 LTotXX= 75138 LenRXX= 75138 - LTotAB= 78980 MaxLAS= 467460 LenRXY= 467460 - NonZer= 495684 LenScr= 1441792 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 1984390 + ModeAB= 2 MOrb= 2 LenV= 33116235 + LASXX= 155274 LTotXX= 155274 LenRXX= 155274 + LTotAB= 163245 MaxLAS= 946050 LenRXY= 946050 + NonZer= 1003170 LenScr= 2162688 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3264012 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= 33118976 - LASXX= 75138 LTotXX= 75138 LenRXX= 75138 - LTotAB= 76924 MaxLAS= 467460 LenRXY= 467460 - NonZer= 495684 LenScr= 1441792 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 1984390 + ModeAB= 2 MOrb= 2 LenV= 33116235 + LASXX= 155274 LTotXX= 155274 LenRXX= 946050 + LTotAB= 154884 MaxLAS= 946050 LenRXY= 154884 + NonZer= 1003170 LenScr= 2162688 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3263622 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 = 0.1534863668D-01 E2= -0.2891514999D-01 - beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 - ANorm= 0.1007645095D+01 - E2 = -0.2891514999D-01 EUMP2 = -0.80160960986076D+01 + alpha-alpha T2 = 0.6000134307D-04 E2= -0.2866376339D-03 + alpha-beta T2 = 0.1711797398D-01 E2= -0.4446848811D-01 + beta-beta T2 = 0.6000134307D-04 E2= -0.2866376339D-03 + ANorm= 0.1008582162D+01 + E2 = -0.4504176337D-01 EUMP2 = -0.80322227119962D+01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.79871809486D+01 E(PMP2)= -0.80160960986D+01 - Leave Link 804 at Sat Mar 30 12:34:38 2019, MaxMem= 33554432 cpu: 3.5 + E(PUHF)= -0.79871809486D+01 E(PMP2)= -0.80322227120D+01 + Leave Link 804 at Mon Apr 1 08:54:54 2019, MaxMem= 33554432 cpu: 4.5 (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. @@ -482,107 +474,107 @@ 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)= 0.57708721D-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)= 0.79652696D-02 Maximum subspace dimension= 5 - Norm of the A-vectors is 2.7697089D-03 conv= 1.00D-05. - RLE energy= -0.0284780507 - E3= -0.53270640D-02 EROMP3= -0.80214231626D+01 - E4(SDQ)= -0.17157620D-02 ROMP4(SDQ)= -0.80231389246D+01 + Norm of the A-vectors is 3.3594639D-03 conv= 1.00D-05. + RLE energy= -0.0445364536 + E3= -0.74542266D-02 EROMP3= -0.80396769386D+01 + E4(SDQ)= -0.19961790D-02 ROMP4(SDQ)= -0.80416731176D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.28471342E-01 E(Corr)= -8.0156522905 - NORM(A)= 0.10073435D+01 + DE(Corr)= -0.44530720E-01 E(Corr)= -8.0317116690 + NORM(A)= 0.10082549D+01 Iteration Nr. 2 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 3.6547574D-02 conv= 1.00D-05. - RLE energy= -0.0288667090 - DE(Corr)= -0.33701614E-01 E(CORR)= -8.0208825625 Delta=-5.23D-03 - NORM(A)= 0.10076153D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 4.7321597D-02 conv= 1.00D-05. + RLE energy= -0.0453785124 + DE(Corr)= -0.51877799E-01 E(CORR)= -8.0390587475 Delta=-7.35D-03 + NORM(A)= 0.10086989D+01 Iteration Nr. 3 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 3.4830862D-02 conv= 1.00D-05. - RLE energy= -0.0314430112 - DE(Corr)= -0.33846406E-01 E(CORR)= -8.0210273549 Delta=-1.45D-04 - NORM(A)= 0.10096111D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 4.3660847D-02 conv= 1.00D-05. + RLE energy= -0.0475731641 + DE(Corr)= -0.52137636E-01 E(CORR)= -8.0393185849 Delta=-2.60D-04 + NORM(A)= 0.10100370D+01 Iteration Nr. 4 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 2.3793039D-02 conv= 1.00D-05. - RLE energy= -0.0346443770 - DE(Corr)= -0.34774565E-01 E(CORR)= -8.0219555140 Delta=-9.28D-04 - NORM(A)= 0.10126805D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.4256936D-02 conv= 1.00D-05. + RLE energy= -0.0552266528 + DE(Corr)= -0.52822446E-01 E(CORR)= -8.0400033944 Delta=-6.85D-04 + NORM(A)= 0.10159919D+01 Iteration Nr. 5 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 9.5539492D-03 conv= 1.00D-05. - RLE energy= -0.0335422402 - DE(Corr)= -0.35966451E-01 E(CORR)= -8.0231473999 Delta=-1.19D-03 - NORM(A)= 0.10116514D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.9798167D-03 conv= 1.00D-05. + RLE energy= -0.0544401998 + DE(Corr)= -0.55255763E-01 E(CORR)= -8.0424367120 Delta=-2.43D-03 + NORM(A)= 0.10154192D+01 Iteration Nr. 6 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 1.4277513D-02 conv= 1.00D-05. - RLE energy= -0.0367642958 - DE(Corr)= -0.35570829E-01 E(CORR)= -8.0227517775 Delta= 3.96D-04 - NORM(A)= 0.10152043D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.9700148D-03 conv= 1.00D-05. + RLE energy= -0.0552803576 + DE(Corr)= -0.55016601E-01 E(CORR)= -8.0421975500 Delta= 2.39D-04 + NORM(A)= 0.10162474D+01 Iteration Nr. 7 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 3.1086415D-04 conv= 1.00D-05. - RLE energy= -0.0367331129 - DE(Corr)= -0.36746054E-01 E(CORR)= -8.0239270025 Delta=-1.18D-03 - NORM(A)= 0.10151633D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.2159425D-04 conv= 1.00D-05. + RLE energy= -0.0552876915 + DE(Corr)= -0.55283786E-01 E(CORR)= -8.0424647344 Delta=-2.67D-04 + NORM(A)= 0.10162700D+01 Iteration Nr. 8 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 9.6565027D-05 conv= 1.00D-05. - RLE energy= -0.0367348331 - DE(Corr)= -0.36735207E-01 E(CORR)= -8.0239161556 Delta= 1.08D-05 - NORM(A)= 0.10151654D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.2019544D-04 conv= 1.00D-05. + RLE energy= -0.0552860497 + DE(Corr)= -0.55287481E-01 E(CORR)= -8.0424684300 Delta=-3.70D-06 + NORM(A)= 0.10162679D+01 Iteration Nr. 9 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 4.4921349D-05 conv= 1.00D-05. - RLE energy= -0.0367361590 - DE(Corr)= -0.36735522E-01 E(CORR)= -8.0239164702 Delta=-3.15D-07 - NORM(A)= 0.10151686D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 5.0725875D-05 conv= 1.00D-05. + RLE energy= -0.0552864750 + DE(Corr)= -0.55286192E-01 E(CORR)= -8.0424671408 Delta= 1.29D-06 + NORM(A)= 0.10162678D+01 Iteration Nr. 10 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 9.3225217D-06 conv= 1.00D-05. - RLE energy= -0.0367361736 - DE(Corr)= -0.36736120E-01 E(CORR)= -8.0239170691 Delta=-5.99D-07 - NORM(A)= 0.10151691D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.1832212D-05 conv= 1.00D-05. + RLE energy= -0.0552863826 + DE(Corr)= -0.55286403E-01 E(CORR)= -8.0424673520 Delta=-2.11D-07 + NORM(A)= 0.10162680D+01 Iteration Nr. 11 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 3.1481720D-06 conv= 1.00D-05. - RLE energy= -0.0367361959 - DE(Corr)= -0.36736196E-01 E(CORR)= -8.0239171451 Delta=-7.60D-08 - NORM(A)= 0.10151690D+01 - CI/CC converged in 11 iterations to DelEn=-7.60D-08 Conv= 1.00D-07 ErrA1= 3.15D-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 4.0992894D-06 conv= 1.00D-05. + RLE energy= -0.0552863772 + DE(Corr)= -0.55286381E-01 E(CORR)= -8.0424673293 Delta= 2.27D-08 + NORM(A)= 0.10162680D+01 + CI/CC converged in 11 iterations to DelEn= 2.27D-08 Conv= 1.00D-07 ErrA1= 4.10D-06 Conv= 1.00D-05 Largest amplitude= 3.64D-02 - Time for triples= 0.00 seconds. - T4(CCSD)= 0.00000000D+00 - T5(CCSD)= 0.00000000D+00 - CCSD(T)= -0.80239171451D+01 + Time for triples= 11.69 seconds. + T4(CCSD)= -0.11638087D-03 + T5(CCSD)= 0.94387118D-06 + CCSD(T)= -0.80425827663D+01 Discarding MO integrals. - Leave Link 913 at Sat Mar 30 12:34:43 2019, MaxMem= 33554432 cpu: 2.4 + Leave Link 913 at Mon Apr 1 08:56:06 2019, MaxMem= 33554432 cpu: 15.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -4720,25 +4712,17 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Mar 30 12:34:43 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 601 at Mon Apr 1 08:56:07 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\H1Li1\LOOS\30-Mar-2019\0\ - \#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\Li\H,1,1.61452972\\Ver - sion=ES64L-G09RevD.01\State=1-SG\HF=-7.9871809\MP2=-8.0160961\MP3=-8.0 - 214232\PUHF=-7.9871809\PMP2-0=-8.0160961\MP4SDQ=-8.0231389\CCSD=-8.023 - 9171\CCSD(T)=-8.0239171\RMSD=3.547e-09\PG=C*V [C*(H1Li1)]\\@ + 1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC1\CC-pVQZ\H1Li1\LOOS\01-Apr-2019\0 + \\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\0 + ,1\Li\H,1,1.61452972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.987180 + 9\MP2=-8.0322227\MP3=-8.0396769\PUHF=-7.9871809\PMP2-0=-8.0322227\MP4S + DQ=-8.0416731\CCSD=-8.0424673\CCSD(T)=-8.0425828\RMSD=3.547e-09\PG=C*V + [C*(H1Li1)]\\@ - UPON JULIA'S CLOTHES - - WHENAS IN SILKS MY JULIA GOES, - THEN, THEN, METHINKS, HOW SWEETLY FLOWS - THAT LIQUEFACTION OF HER CLOTHES. - - NEXT, WHEN I CAST MINE EYES, AND SEE - THAT BRAVE VIBRATION, EACH WAY FREE, - O, HOW THAT GLITTERING TAKETH ME! - -- ROBERT HERRICK, 1648 - Job cpu time: 0 days 0 hours 0 minutes 9.1 seconds. - File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 2 Scr= 1 - Normal termination of Gaussian 09 at Sat Mar 30 12:34:43 2019. + ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. + Job cpu time: 0 days 0 hours 0 minutes 23.5 seconds. + File lengths (MBytes): RWF= 111 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Mon Apr 1 08:56:07 2019. diff --git a/G09/Mixed_core/Molecules/vqz/Na2.out b/G09/Mixed_core/Molecules/vqz/Na2.out index 9a029e7..7ccea4a 100644 --- a/G09/Mixed_core/Molecules/vqz/Na2.out +++ b/G09/Mixed_core/Molecules/vqz/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/42176/Gau-49388.inp" -scrdir="/mnt/beegfs/tmpdir/42176/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 49389. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42179/Gau-62618.inp" -scrdir="/mnt/beegfs/tmpdir/42179/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 62619. 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 - 30-Mar-2019 + 1-Apr-2019 ****************************************** - ------------------------------------- - #p ROCCSD(T) cc-pVQZ pop=full gfprint - ------------------------------------- + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Sat Mar 30 15:07:52 2019, MaxMem= 0 cpu: 0.0 + Leave Link 1 at Mon Apr 1 12:13:25 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 Sat Mar 30 15:07:52 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 101 at Mon Apr 1 12:13:25 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 Sat Mar 30 15:07:52 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Mon Apr 1 12:13:25 2019, MaxMem= 33554432 cpu: 0.0 (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. @@ -325,7 +325,7 @@ 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 15:07:52 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Mon Apr 1 12:13:25 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. @@ -333,10 +333,10 @@ One-electron integral symmetry used in STVInt NBasis= 118 RedAO= T EigKep= 1.92D-04 NBF= 24 7 14 14 7 24 14 14 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 24 7 14 14 7 24 14 14 - Leave Link 302 at Sat Mar 30 15:07:52 2019, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Mon Apr 1 12:13:26 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Sat Mar 30 15:07:52 2019, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Mon Apr 1 12:13:26 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. @@ -367,7 +367,7 @@ (DLTU) (SGG) (SGU) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. - Leave Link 401 at Sat Mar 30 15:07:53 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 401 at Mon Apr 1 12:13:26 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -503,7 +503,7 @@ KE= 3.237479996651D+02 PE=-8.222570061205D+02 EE= 1.535554747141D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Sat Mar 30 15:07:56 2019, MaxMem= 33554432 cpu: 3.0 + Leave Link 502 at Mon Apr 1 12:13:30 2019, MaxMem= 33554432 cpu: 3.2 (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 @@ -518,62 +518,62 @@ ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+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 2.39D-04 - Largest core mixing into a valence orbital is 7.88D-05 - Largest valence mixing into a core orbital is 2.39D-04 - Largest core mixing into a valence orbital is 7.88D-05 - Range of M.O.s used for correlation: 11 118 - NBasis= 118 NAE= 11 NBE= 11 NFC= 10 NFV= 0 - NROrb= 108 NOA= 1 NOB= 1 NVA= 107 NVB= 107 + 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: 3 118 + NBasis= 118 NAE= 11 NBE= 11 NFC= 2 NFV= 0 + NROrb= 116 NOA= 9 NOB= 9 NVA= 107 NVB= 107 **** Warning!!: The largest alpha MO coefficient is 0.23725999D+02 **** Warning!!: The largest beta MO coefficient is 0.23725999D+02 - Singles contribution to E2= -0.1363659726D-15 - Leave Link 801 at Sat Mar 30 15:07:58 2019, MaxMem= 33554432 cpu: 2.1 + Singles contribution to E2= -0.1541949552D-15 + Leave Link 801 at Mon Apr 1 12:13:32 2019, MaxMem= 33554432 cpu: 2.2 (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= 32899201 - LASXX= 79572 LTotXX= 79572 LenRXX= 162186 - LTotAB= 82614 MaxLAS= 654372 LenRXY= 0 - NonZer= 241758 LenScr= 720896 LnRSAI= 654372 - LnScr1= 1441792 LExtra= 0 Total= 2979246 + ModeAB= 4 MOrb= 9 LenV= 32869529 + LASXX= 844618 LTotXX= 844618 LenRXX= 1721496 + LTotAB= 876878 MaxLAS= 6325596 LenRXY= 0 + NonZer= 2566114 LenScr= 4325376 LnRSAI= 6325596 + LnScr1= 10092544 LExtra= 0 Total= 22465012 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= 32899201 - LASXX= 79572 LTotXX= 79572 LenRXX= 160530 - LTotAB= 80958 MaxLAS= 654372 LenRXY= 0 - NonZer= 240102 LenScr= 720896 LnRSAI= 654372 - LnScr1= 1441792 LExtra= 0 Total= 2977590 + ModeAB= 4 MOrb= 9 LenV= 32869529 + LASXX= 844618 LTotXX= 844618 LenRXX= 1588696 + LTotAB= 744078 MaxLAS= 6325596 LenRXY= 0 + NonZer= 2433314 LenScr= 4325376 LnRSAI= 6325596 + LnScr1= 10092544 LExtra= 0 Total= 22332212 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 = 0.3401125020D-01 E2= -0.1985060912D-01 - beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 - ANorm= 0.1016863437D+01 - E2 = -0.1985060912D-01 EUMP2 = -0.32373579504585D+03 + alpha-alpha T2 = 0.1028504344D-02 E2= -0.4527483160D-02 + alpha-beta T2 = 0.3880206724D-01 E2= -0.4557051157D-01 + beta-beta T2 = 0.1028504344D-02 E2= -0.4527483160D-02 + ANorm= 0.1020225012D+01 + E2 = -0.5462547789D-01 EUMP2 = -0.32377056991462D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.32371594444D+03 E(PMP2)= -0.32373579505D+03 - Leave Link 804 at Sat Mar 30 15:08:06 2019, MaxMem= 33554432 cpu: 8.2 + E(PUHF)= -0.32371594444D+03 E(PMP2)= -0.32377056991D+03 + Leave Link 804 at Mon Apr 1 12:13:46 2019, MaxMem= 33554432 cpu: 13.2 (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. @@ -588,155 +588,115 @@ 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)= 0.43884995D-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)= 0.54052112D-02 Maximum subspace dimension= 5 - Norm of the A-vectors is 7.5880349D-03 conv= 1.00D-05. - RLE energy= -0.0191976723 - E3= -0.37133555D-02 EROMP3= -0.32373950840D+03 - E4(SDQ)= -0.21234154D-02 ROMP4(SDQ)= -0.32374163182D+03 + Norm of the A-vectors is 1.2772787D-02 conv= 1.00D-05. + RLE energy= -0.0537245945 + E3= -0.44892214D-02 EROMP3= -0.32377505914D+03 + E4(SDQ)= -0.29522642D-02 ROMP4(SDQ)= -0.32377801140D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.19175465E-01 E(Corr)= -323.73511990 - NORM(A)= 0.10156179D+01 + DE(Corr)= -0.53709488E-01 E(Corr)= -323.76965392 + NORM(A)= 0.10185829D+01 Iteration Nr. 2 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 6.7903864D-02 conv= 1.00D-05. - RLE energy= -0.0194071523 - DE(Corr)= -0.22754797E-01 E(CORR)= -323.73869923 Delta=-3.58D-03 - NORM(A)= 0.10161175D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.5757331D-01 conv= 1.00D-05. + RLE energy= -0.0544053149 + DE(Corr)= -0.57996151E-01 E(CORR)= -323.77394059 Delta=-4.29D-03 + NORM(A)= 0.10199081D+01 Iteration Nr. 3 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 6.6017986D-02 conv= 1.00D-05. - RLE energy= -0.0216715304 - DE(Corr)= -0.22899343E-01 E(CORR)= -323.73884378 Delta=-1.45D-04 - NORM(A)= 0.10219533D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.3847674D-01 conv= 1.00D-05. + RLE energy= -0.0567541944 + DE(Corr)= -0.58523914E-01 E(CORR)= -323.77446835 Delta=-5.28D-04 + NORM(A)= 0.10244303D+01 Iteration Nr. 4 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 4.8512481D-02 conv= 1.00D-05. - RLE energy= 0.5274153290 - DE(Corr)= -0.24130071E-01 E(CORR)= -323.74007451 Delta=-1.23D-03 - NORM(A)= 0.88172211D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.0806968D-01 conv= 1.00D-05. + RLE energy= -0.0651329656 + DE(Corr)= -0.59639289E-01 E(CORR)= -323.77558373 Delta=-1.12D-03 + NORM(A)= 0.10523749D+01 Iteration Nr. 5 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 7.4726707D+00 conv= 1.00D-05. - RLE energy= -0.0137310363 - DE(Corr)= 1.2104798 E(CORR)= -322.50546459 Delta= 1.23D+00 - NORM(A)= 0.10080247D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.9368612D-02 conv= 1.00D-05. + RLE energy= -0.0634626252 + DE(Corr)= -0.64336969E-01 E(CORR)= -323.78028141 Delta=-4.70D-03 + NORM(A)= 0.10460210D+01 Iteration Nr. 6 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 1.1238829D-01 conv= 1.00D-05. - RLE energy= -0.0235876785 - DE(Corr)= -0.19239089E-01 E(CORR)= -323.73518353 Delta=-1.23D+00 - NORM(A)= 0.10284678D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.4030426D-03 conv= 1.00D-05. + RLE energy= -0.0634241779 + DE(Corr)= -0.63452584E-01 E(CORR)= -323.77939702 Delta= 8.84D-04 + NORM(A)= 0.10459648D+01 Iteration Nr. 7 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 3.5616956D-02 conv= 1.00D-05. - RLE energy= -0.0225957877 - DE(Corr)= -0.25468394E-01 E(CORR)= -323.74141283 Delta=-6.23D-03 - NORM(A)= 0.10253695D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 7.2581575D-04 conv= 1.00D-05. + RLE energy= -0.0634445103 + DE(Corr)= -0.63429775E-01 E(CORR)= -323.77937421 Delta= 2.28D-05 + NORM(A)= 0.10460949D+01 Iteration Nr. 8 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 4.4157577D-02 conv= 1.00D-05. - RLE energy= -0.0183305183 - DE(Corr)= -0.24969117E-01 E(CORR)= -323.74091355 Delta= 4.99D-04 - NORM(A)= 0.10169406D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.0343948D-04 conv= 1.00D-05. + RLE energy= -0.0634349134 + DE(Corr)= -0.63441626E-01 E(CORR)= -323.77938606 Delta=-1.19D-05 + NORM(A)= 0.10460542D+01 Iteration Nr. 9 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 8.1339530D-02 conv= 1.00D-05. - RLE energy= -0.0395291831 - DE(Corr)= -0.22701643E-01 E(CORR)= -323.73864608 Delta= 2.27D-03 - NORM(A)= 0.11366219D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.0969098D-04 conv= 1.00D-05. + RLE energy= -0.0634370384 + DE(Corr)= -0.63436482E-01 E(CORR)= -323.77938092 Delta= 5.14D-06 + NORM(A)= 0.10460603D+01 Iteration Nr. 10 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 1.2365186D-01 conv= 1.00D-05. - RLE energy= -0.0269817872 - DE(Corr)= -0.33166721E-01 E(CORR)= -323.74911116 Delta=-1.05D-02 - NORM(A)= 0.10423981D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.6902429D-05 conv= 1.00D-05. + RLE energy= -0.0634368383 + DE(Corr)= -0.63436982E-01 E(CORR)= -323.77938142 Delta=-5.01D-07 + NORM(A)= 0.10460594D+01 Iteration Nr. 11 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 4.8735812D-03 conv= 1.00D-05. - RLE energy= -0.0272582911 - DE(Corr)= -0.27187932E-01 E(CORR)= -323.74313237 Delta= 5.98D-03 - NORM(A)= 0.10438715D+01 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.4952661D-05 conv= 1.00D-05. + RLE energy= -0.0634369208 + DE(Corr)= -0.63436854E-01 E(CORR)= -323.77938129 Delta= 1.28D-07 + NORM(A)= 0.10460599D+01 Iteration Nr. 12 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 1.8116780D-03 conv= 1.00D-05. - RLE energy= -0.0274179164 - DE(Corr)= -0.27336889E-01 E(CORR)= -323.74328133 Delta=-1.49D-04 - NORM(A)= 0.10447323D+01 - Iteration Nr. 13 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 7.1205872D-05 conv= 1.00D-05. - RLE energy= -0.0274344242 - DE(Corr)= -0.27420114E-01 E(CORR)= -323.74336455 Delta=-8.32D-05 - NORM(A)= 0.10448189D+01 - Iteration Nr. 14 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 1.4943057D-04 conv= 1.00D-05. - RLE energy= -0.0274211660 - DE(Corr)= -0.27428216E-01 E(CORR)= -323.74337265 Delta=-8.10D-06 - NORM(A)= 0.10447456D+01 - Iteration Nr. 15 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 1.2040241D-05 conv= 1.00D-05. - RLE energy= -0.0274215001 - DE(Corr)= -0.27421233E-01 E(CORR)= -323.74336567 Delta= 6.98D-06 - NORM(A)= 0.10447470D+01 - Iteration Nr. 16 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 3.4337654D-06 conv= 1.00D-05. - RLE energy= -0.0274214303 - DE(Corr)= -0.27421439E-01 E(CORR)= -323.74336588 Delta=-2.06D-07 - NORM(A)= 0.10447466D+01 - Iteration Nr. 17 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 1.2995941D-06 conv= 1.00D-05. - RLE energy= -0.0274214089 - DE(Corr)= -0.27421417E-01 E(CORR)= -323.74336585 Delta= 2.20D-08 - NORM(A)= 0.10447465D+01 - CI/CC converged in 17 iterations to DelEn= 2.20D-08 Conv= 1.00D-07 ErrA1= 1.30D-06 Conv= 1.00D-05 - Largest amplitude= 9.11D-02 - Time for triples= 0.00 seconds. - T4(CCSD)= 0.00000000D+00 - T5(CCSD)= 0.00000000D+00 - CCSD(T)= -0.32374336585D+03 + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.1542774D-06 conv= 1.00D-05. + RLE energy= -0.0634369469 + DE(Corr)= -0.63436919E-01 E(CORR)= -323.77938136 Delta=-6.44D-08 + NORM(A)= 0.10460601D+01 + CI/CC converged in 12 iterations to DelEn=-6.44D-08 Conv= 1.00D-07 ErrA1= 5.15D-06 Conv= 1.00D-05 + Largest amplitude= 8.86D-02 + Time for triples= 681.31 seconds. + T4(CCSD)= -0.14211246D-02 + T5(CCSD)= 0.72680615D-04 + CCSD(T)= -0.32378072980D+03 Discarding MO integrals. - Leave Link 913 at Sat Mar 30 15:08:18 2019, MaxMem= 33554432 cpu: 5.2 + Leave Link 913 at Mon Apr 1 13:07:30 2019, MaxMem= 33554432 cpu: 715.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -8447,19 +8407,18 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Mar 30 15:08:18 2019, MaxMem= 33554432 cpu: 0.2 + Leave Link 601 at Mon Apr 1 13:07:31 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\Na2\LOOS\30-Mar-2019\0\\# - p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\Na\Na,1,3.0149584\\Versi - on=ES64L-G09RevD.01\State=1-SGG\HF=-323.7159444\MP2=-323.735795\MP3=-3 - 23.7395084\PUHF=-323.7159444\PMP2-0=-323.735795\MP4SDQ=-323.7416318\CC - SD=-323.7433659\CCSD(T)=-323.7433659\RMSD=8.165e-09\PG=D*H [C*(Na1.Na1 - )]\\@ + 1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC1\CC-pVQZ\Na2\LOOS\01-Apr-2019\0\\ + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\0,1 + \Na\Na,1,3.0149584\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-323.71594 + 44\MP2=-323.7705699\MP3=-323.7750591\PUHF=-323.7159444\PMP2-0=-323.770 + 5699\MP4SDQ=-323.7780114\CCSD=-323.7793814\CCSD(T)=-323.7807298\RMSD=8 + .165e-09\PG=D*H [C*(Na1.Na1)]\\@ - There ain't no surer way to find out whether you - like people or hate them than to travel with them. - -- Mark Twain - Job cpu time: 0 days 0 hours 0 minutes 19.4 seconds. - File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 2 Scr= 1 - Normal termination of Gaussian 09 at Sat Mar 30 15:08:18 2019. + The lyf so short, the craft so long to lerne. + -- Chaucer + Job cpu time: 0 days 0 hours 12 minutes 15.6 seconds. + File lengths (MBytes): RWF= 227 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Mon Apr 1 13:07:31 2019. diff --git a/G09/Mixed_core/Molecules/vqz/copy.sh b/G09/Mixed_core/Molecules/vqz/copy.sh index 027ded3..7fd2669 100755 --- a/G09/Mixed_core/Molecules/vqz/copy.sh +++ b/G09/Mixed_core/Molecules/vqz/copy.sh @@ -1,8 +1,9 @@ -for i in NaCl LiF +for i in Li2 BeH LiH Na2 do - for j in vdz vtz vqz + #for j in vdz vtz vqz + for j in vqz do - cp Mixed_core/${j}/${i}.out ../${j}/ + cp ../../../Small_core/Molecules/${j}/${i}.out ../${j}/ done done diff --git a/Manuscript/G2-srDFT.pdf b/Manuscript/G2-srDFT.pdf index be4398c..b3d02c3 100644 Binary files a/Manuscript/G2-srDFT.pdf and b/Manuscript/G2-srDFT.pdf differ diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index 14f0ff7..7355222 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -398,14 +398,14 @@ As the exact ground state on-top pair density $n^{(2)}({\bf} r)$ is not known, w \label{eq:ueg_ontop} n^{(2)}({\bf} r) \approx n^{(2)}_{\text{UEG}}(n_{\uparrow}({\bf} r) , \, n_{\downarrow}({\bf} r)) \end{equation} -where $n_{\uparrow}({\bf} r)$ and $ n_{\downarrow}({\bf} r)$ are, respectively, the up and down spin densities of the physical system at ${\bf} r$, $n^{(2)}_{\text{UEG}}(n_{\uparrow} \, n_{\downarrow})$ is the UEG on-top pair density +where $n_{\uparrow}({\bf} r)$ and $ n_{\downarrow}({\bf} r)$ are, respectively, the up and down spin densities of the physical system at ${\bf} r$, $n^{(2)}_{\text{UEG}}(n_{\uparrow} , n_{\downarrow})$ is the UEG on-top pair density \begin{equation} \label{eq:ueg_ontop} - n^{(2)}_{\text{UEG}}(n_{\uparrow} \, n_{\downarrow}) = 4\, n_{\uparrow} \, n_{\downarrow} \, g_0(n_{\uparrow}(,\, n_{\downarrow}) + n^{(2)}_{\text{UEG}}(n_{\uparrow} , n_{\downarrow}) = 4\, n_{\uparrow} \, n_{\downarrow} \, g_0(n_{\uparrow},\, n_{\downarrow}) \end{equation} and $g_0(n_{\uparrow} ,\, n_{\downarrow})$ is the correlation factor of the UEG whose parametrization can be found in \cite{ueg_ontop}. -As such a form diverges for small values of $\mu$ as $1/\mu^3$, we follow the work proposed in \cite{pbeontop} and interpolate with the Kohn-Sham correlation functional at $\mu = 0$. +As the form in \eqref{eq:ecmd_large_mu} diverges for small values of $\mu$ as $1/\mu^3$, we follow the work proposed in \cite{pbeontop} and interpolate between the large-$\mu$ limit and the $\mu = 0$ limit where the $\ecmubis$ reduces to the Kohn-Sham correlation functional, for which we take the PBE approximation as in \cite{pbeontop}. More precisely, we propose the following expression for the \begin{equation} \label{eq:ecmd_large_mu} @@ -418,7 +418,7 @@ with \end{equation} \begin{equation} \label{eq:epsilon_cmdpbe} - \beta(n,\nabla n;\,\mu) = \frac{3 e_c^{PBE}(n,\nabla n)}{2\sqrt{\pi}\left(1 - \sqrt{2}\right)n^{(2)}_{\text{UEG}}(n_{\uparrow} \, n_{\downarrow})}. + \beta(n,\nabla n;\,\mu) = \frac{3 e_c^{PBE}(n,\nabla n)}{2\sqrt{\pi}\left(1 - \sqrt{2}\right)n^{(2)}_{\text{UEG}}(n_{\uparrow} , n_{\downarrow})}. \end{equation} Therefore, we propose this approximation for the complementary functional $\efuncbasisfci$: @@ -453,9 +453,9 @@ Therefore, we propose the following valence-only approximations for the compleme \section{Results} %%%%%%%%%%%%%%%%%%%%%%%% -\subsection{The case of C$_2$, N$_2$, O$_2$, F$_2$ and the impact of the lack of basis functions adapted to core correlation } -We begin the investigation of the behavior of the basis-set correction by the study of the atomization energies of the C$_2$, N$_2$, O$_2$, F$_2$ homo-nuclear diatomic molecules in the Dunning cc-pVXZ and cc-pCVXZ (X=D,T,Q,5) using the CIPSI algorithm to obtain reliable estimate of $\efci$ and $\denfci$. -\subsubsection{CIPSI calculations } +\subsection{Comparison between the CIPSI and CCSD(T) models in the case of C$_2$, N$_2$, O$_2$, F$_2$} +We begin the investigation of the behavior of the basis-set correction by the study of the atomization energies of the C$_2$, N$_2$, O$_2$, F$_2$ homo-nuclear diatomic molecules in the Dunning cc-pVXZ and cc-pCVXZ (X=D,T,Q,5) using both the CIPSI algorithm and the CCSD(T). +\subsubsection{CIPSI calculations and the basis-set correction} All CIPSI calculations were performed in two steps. First, a CIPSI calculation was performed until the zeroth-order wave function reaches $10^6$ Slater determinants, from which we extracted the natural orbitals. From this set of natural orbitals, we performed CIPSI calculations until the $\EexFCIbasis$ reaches about $0.1$ mH convergence for each systems. Such convergence criterion is more than sufficient for the CIPSI densities $\dencipsi$. Therefore, from now on, we assume that \begin{equation} @@ -466,6 +466,7 @@ and that \denrfci \approx \dencipsi. \end{equation} Regarding the wave function chosen to define the local range-separation parameter $\mur$, we take a single Slater determinant built with the natural orbitals of the first CIPSI calculation. +\subsubsection{CCSD(T) calculations and the basis-set correction} \subsubsection{Treating the valence electrons} \begin{table*}