diff --git a/output/MP5/benzene_MP5.inp b/output/MP5/benzene_MP5.inp index 4e38cc6..af05ca9 100644 --- a/output/MP5/benzene_MP5.inp +++ b/output/MP5/benzene_MP5.inp @@ -1,4 +1,5 @@ -%nproc=8 +%mem=480gb +%nproc=16 #p MP5/cc-pvdz pop=full unit=au benzene diff --git a/output/MP5/benzene_MP5.out b/output/MP5/benzene_MP5.out index ef0626a..86b2f05 100644 --- a/output/MP5/benzene_MP5.out +++ b/output/MP5/benzene_MP5.out @@ -2,8 +2,8 @@ Input=benzene_MP5.inp Output=benzene_MP5.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145060/Gau-6356.inp" -scrdir="/mnt/beegfs/tmpdir/1145060/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6357. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145343/Gau-15432.inp" -scrdir="/mnt/beegfs/tmpdir/1145343/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 15433. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,10 +76,11 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 3-Nov-2020 + 5-Nov-2020 ****************************************** - %nproc=8 - Will use up to 8 processors via shared memory. + %mem=480gb + %nproc=16 + Will use up to 16 processors via shared memory. ------------------------------- #p MP5/cc-pvdz pop=full unit=au ------------------------------- @@ -92,7 +93,7 @@ 9/5=5/16,15; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Tue Nov 3 16:53:22 2020, MaxMem= 0 cpu: 0.3 + Leave Link 1 at Thu Nov 5 11:47:39 2020, MaxMem= 64424509440 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) ------- benzene @@ -135,7 +136,7 @@ NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 - Leave Link 101 at Tue Nov 3 16:53:23 2020, MaxMem= 33554432 cpu: 0.4 + Leave Link 101 at Thu Nov 5 11:47:39 2020, MaxMem= 64424509440 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -205,7 +206,7 @@ 12 1 0 0.000000 2.473041 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7235794 5.7235794 2.8617897 - Leave Link 202 at Tue Nov 3 16:53:23 2020, MaxMem= 33554432 cpu: 0.2 + Leave Link 202 at Thu Nov 5 11:47:39 2020, MaxMem= 64424509440 cpu: 0.2 (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. @@ -236,7 +237,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Tue Nov 3 16:53:24 2020, MaxMem= 33554432 cpu: 0.4 + Leave Link 301 at Thu Nov 5 11:47:39 2020, MaxMem= 64424509440 cpu: 0.7 (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. @@ -244,10 +245,10 @@ One-electron integral symmetry used in STVInt NBasis= 114 RedAO= T EigKep= 3.02D-04 NBF= 24 18 6 9 6 9 24 18 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 24 18 6 9 6 9 24 18 - Leave Link 302 at Tue Nov 3 16:54:40 2020, MaxMem= 33554432 cpu: 75.0 + Leave Link 302 at Thu Nov 5 11:47:39 2020, MaxMem= 64424509440 cpu: 2.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Tue Nov 3 16:54:42 2020, MaxMem= 33554432 cpu: 1.8 + Leave Link 303 at Thu Nov 5 11:47:40 2020, MaxMem= 64424509440 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. @@ -295,14 +296,14 @@ (B1U) (A2G) (E2G) (E2G) (B1U) The electronic state of the initial guess is 1-A1G. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Leave Link 401 at Tue Nov 3 16:55:41 2020, MaxMem= 33554432 cpu: 58.5 + Leave Link 401 at Thu Nov 5 11:47:40 2020, MaxMem= 64424509440 cpu: 3.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=24406586. - IVT= 65234 IEndB= 65234 NGot= 33554432 MDV= 27798859 - LenX= 27798859 LenY= 27784018 + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=24407546. + IVT= 66194 IEndB= 66194 NGot= 64424509440 MDV= 64418752907 + LenX= 64418752907 LenY= 64418738066 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. @@ -314,9 +315,9 @@ Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -230.472762441619 + E= -230.472762441618 DIIS: error= 4.77D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -230.472762441619 IErMin= 1 ErrMin= 4.77D-02 + NSaved= 1 IEnMin= 1 EnMin= -230.472762441618 IErMin= 1 ErrMin= 4.77D-02 ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D+00 BMatP= 1.03D+00 IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-01 Coeff-Com: 0.100D+01 @@ -341,9 +342,9 @@ RMSDP=1.63D-03 MaxDP=1.83D-02 DE=-2.13D-01 OVMax= 4.18D-02 Cycle 3 Pass 1 IDiag 1: - E= -230.720258878983 Delta-E= -0.034368679658 Rises=F Damp=F + E= -230.720258878990 Delta-E= -0.034368679664 Rises=F Damp=F DIIS: error= 4.90D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -230.720258878983 IErMin= 3 ErrMin= 4.90D-03 + NSaved= 3 IEnMin= 3 EnMin= -230.720258878990 IErMin= 3 ErrMin= 4.90D-03 ErrMax= 4.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-03 BMatP= 1.43D-01 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.90D-02 Coeff-Com: -0.216D-01 0.143D+00 0.879D+00 @@ -354,9 +355,9 @@ RMSDP=3.42D-04 MaxDP=4.06D-03 DE=-3.44D-02 OVMax= 1.06D-02 Cycle 4 Pass 1 IDiag 1: - E= -230.722207673468 Delta-E= -0.001948794485 Rises=F Damp=F + E= -230.722207673464 Delta-E= -0.001948794474 Rises=F Damp=F DIIS: error= 6.13D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -230.722207673468 IErMin= 4 ErrMin= 6.13D-04 + NSaved= 4 IEnMin= 4 EnMin= -230.722207673464 IErMin= 4 ErrMin= 6.13D-04 ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-05 BMatP= 7.51D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.13D-03 Coeff-Com: -0.298D-02-0.209D-01-0.252D-01 0.105D+01 @@ -367,9 +368,9 @@ RMSDP=8.87D-05 MaxDP=7.46D-04 DE=-1.95D-03 OVMax= 1.59D-03 Cycle 5 Pass 1 IDiag 1: - E= -230.722242949661 Delta-E= -0.000035276193 Rises=F Damp=F + E= -230.722242949662 Delta-E= -0.000035276198 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -230.722242949661 IErMin= 5 ErrMin= 1.42D-04 + NSaved= 5 IEnMin= 5 EnMin= -230.722242949662 IErMin= 5 ErrMin= 1.42D-04 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 8.21D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.119D-02-0.260D-02-0.295D-01-0.194D+00 0.123D+01 @@ -380,9 +381,9 @@ RMSDP=2.45D-05 MaxDP=2.21D-04 DE=-3.53D-05 OVMax= 4.80D-04 Cycle 6 Pass 1 IDiag 1: - E= -230.722244975864 Delta-E= -0.000002026203 Rises=F Damp=F + E= -230.722244975862 Delta-E= -0.000002026200 Rises=F Damp=F DIIS: error= 7.26D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -230.722244975864 IErMin= 6 ErrMin= 7.26D-06 + NSaved= 6 IEnMin= 6 EnMin= -230.722244975862 IErMin= 6 ErrMin= 7.26D-06 ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 3.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-03 0.727D-03 0.732D-02 0.393D-01-0.296D+00 0.125D+01 @@ -392,9 +393,9 @@ RMSDP=2.25D-06 MaxDP=2.65D-05 DE=-2.03D-06 OVMax= 3.21D-05 Cycle 7 Pass 1 IDiag 1: - E= -230.722244985589 Delta-E= -0.000000009725 Rises=F Damp=F + E= -230.722244985590 Delta-E= -0.000000009728 Rises=F Damp=F DIIS: error= 6.60D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -230.722244985589 IErMin= 7 ErrMin= 6.60D-07 + NSaved= 7 IEnMin= 7 EnMin= -230.722244985590 IErMin= 7 ErrMin= 6.60D-07 ErrMax= 6.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-04-0.159D-03-0.159D-02-0.830D-02 0.646D-01-0.318D+00 @@ -403,12 +404,12 @@ Coeff: 0.126D+01 Gap= 0.472 Goal= None Shift= 0.000 Gap= 0.472 Goal= None Shift= 0.000 - RMSDP=1.65D-07 MaxDP=1.83D-06 DE=-9.72D-09 OVMax= 3.10D-06 + RMSDP=1.65D-07 MaxDP=1.83D-06 DE=-9.73D-09 OVMax= 3.10D-06 Cycle 8 Pass 1 IDiag 1: - E= -230.722244985706 Delta-E= -0.000000000117 Rises=F Damp=F + E= -230.722244985702 Delta-E= -0.000000000112 Rises=F Damp=F DIIS: error= 8.68D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -230.722244985706 IErMin= 8 ErrMin= 8.68D-08 + NSaved= 8 IEnMin= 8 EnMin= -230.722244985702 IErMin= 8 ErrMin= 8.68D-08 ErrMax= 8.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.721D-05 0.193D-04 0.210D-03 0.109D-02-0.850D-02 0.446D-01 @@ -417,12 +418,12 @@ Coeff: -0.242D+00 0.120D+01 Gap= 0.472 Goal= None Shift= 0.000 Gap= 0.472 Goal= None Shift= 0.000 - RMSDP=1.30D-08 MaxDP=1.89D-07 DE=-1.17D-10 OVMax= 3.27D-07 + RMSDP=1.30D-08 MaxDP=1.89D-07 DE=-1.12D-10 OVMax= 3.27D-07 Cycle 9 Pass 1 IDiag 1: - E= -230.722244985703 Delta-E= 0.000000000003 Rises=F Damp=F + E= -230.722244985705 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.32D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 8 EnMin= -230.722244985706 IErMin= 9 ErrMin= 1.32D-08 + NSaved= 9 IEnMin= 9 EnMin= -230.722244985705 IErMin= 9 ErrMin= 1.32D-08 ErrMax= 1.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-14 BMatP= 2.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.904D-06-0.209D-05-0.258D-04-0.131D-03 0.103D-02-0.557D-02 @@ -431,7 +432,7 @@ Coeff: 0.374D-01-0.297D+00 0.126D+01 Gap= 0.472 Goal= None Shift= 0.000 Gap= 0.472 Goal= None Shift= 0.000 - RMSDP=1.91D-09 MaxDP=2.57D-08 DE= 3.01D-12 OVMax= 5.76D-08 + RMSDP=1.91D-09 MaxDP=2.57D-08 DE=-2.79D-12 OVMax= 5.76D-08 SCF Done: E(UHF) = -230.722244986 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0008 @@ -440,7 +441,7 @@ KE= 2.305483642672D+02 PE=-9.446987345739D+02 EE= 2.795483060915D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Tue Nov 3 17:12:19 2020, MaxMem= 33554432 cpu: 997.4 + Leave Link 502 at Thu Nov 5 11:47:41 2020, MaxMem= 64424509440 cpu: 16.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 @@ -458,18 +459,19 @@ **** Warning!!: The largest beta MO coefficient is 0.12852847D+02 - Leave Link 801 at Tue Nov 3 17:12:25 2020, MaxMem= 33554432 cpu: 5.7 + Leave Link 801 at Thu Nov 5 11:47:41 2020, MaxMem= 64424509440 cpu: 1.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) - Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1. + Open-shell transformation, MDV= 64424509440 ITran=5 ISComp=1. Semi-Direct transformation. - ModeAB= 4 MOrb= 108 LenV= 33020829 + ModeAB= 4 MOrb= 108 LenV= 64423975837 LASXX= 17667846 LTotXX= 17667846 LenRXX= 52312842 LTotAB= 34644996 MaxLAS= 12807936 LenRXY= 0 - NonZer= 69980688 LenScr= 106168320 LnRSAI= 25380864 - LnScr1= 38666240 LExtra= 0 Total= 222528266 + NonZer= 69980688 LenScr= 105512960 LnRSAI= 25380864 + LnScr1= 38666240 LExtra= 0 Total= 221872906 MaxDsk= -1 SrtSym= T ITran= 5 - DoSDTr: NPSUse= 8 + DoSDTr: NPSUse= 16 JobTyp=1 Pass 1: I= 1 to 108. + (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. @@ -484,14 +486,15 @@ Begin second half transformation for I= 100. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 4 MOrb= 108 LenV= 33020829 + ModeAB= 4 MOrb= 108 LenV= 64423975837 LASXX= 17667846 LTotXX= 17667846 LenRXX= 17667846 LTotAB= 0 MaxLAS= 12807936 LenRXY= 0 NonZer= 35335692 LenScr= 53477376 LnRSAI= 25380864 LnScr1= 38666240 LExtra= 0 Total= 135192326 MaxDsk= -1 SrtSym= T ITran= 5 - DoSDTr: NPSUse= 8 + DoSDTr: NPSUse= 16 JobTyp=2 Pass 1: I= 1 to 108. + (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. @@ -514,9 +517,9 @@ E2 = -0.7823320776D+00 EUMP2 = -0.23150457706333D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.23072224499D+03 E(PMP2)= -0.23150457706D+03 - Leave Link 804 at Tue Nov 3 18:24:45 2020, MaxMem= 33554432 cpu: 4339.9 + Leave Link 804 at Thu Nov 5 11:47:52 2020, MaxMem= 64424509440 cpu: 172.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) - CIDS: MDV= 33554432. + CIDS: MDV= 64424509440. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=F. @@ -527,7 +530,7 @@ MP4(D)= -0.20595510D-01 MP4(S)= -0.55264691D-02 MP4(R+Q)= 0.22165734D-01 - Time for triples= 1171.06 seconds. + Time for triples= 1100.00 seconds. MP4(T)= -0.38196524D-01 E3= -0.34055065D-01 EUMP3= -0.23153863213D+03 E4(DQ)= 0.15702246D-02 UMP4(DQ)= -0.23153706190D+03 @@ -549,18 +552,10129 @@ s+1 to s+5 0.00000 0.00000 -230.722245 s+1 to s+6 0.00000 0.00000 -230.722245 - Leave Link 916 at Tue Nov 3 18:48:20 2020, MaxMem= 33554432 cpu: 1414.6 + Leave Link 916 at Thu Nov 5 11:49:28 2020, MaxMem= 64424509440 cpu: 1469.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) - UMP5: MDV= 33554432. + UMP5: MDV=**********. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 MP5 === Saving the triples amplitudes on disk, using 1371327160 words of disk space. - Time for triples= 5684.42 seconds. + Time for triples= 8625.64 seconds. Disk space used for TT scratch files : 2714704875 words E5TTaaa = -0.18003099D-04 - Memory failure in Transp: NI= 93 NJ= 29190375 MDV= 33554216. - Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Wed Nov 4 03:59:03 2020. - Job cpu time: 0 days 11 hours 5 minutes 37.8 seconds. - File lengths (MBytes): RWF= 74371 Int= 0 D2E= 0 Chk= 1 Scr= 1 + E5TTaab = -0.15189878D-02 + E5TTabb = -0.15189878D-02 + E5TTbbb = -0.18003099D-04 + E5TT = -0.30739818D-02 + E5TQ2 = 0.89563368D-02 + EQQ2 = -0.51674017D-02 + EMP5QQ(I) = 0.19329705175D-02 + Time for triples= 10079.33 seconds. + EMP5DT = 0.26038680722D-02 + EMP5(ST+TQ(I)) = 0.21748530474D-02 + EMP5DQ = 0.30765224687D-02 + EMP5DD = -0.51402605400D-02 + EMP5SS = -0.11560787062D-02 + EMP5SD = 0.55011786619D-03 + DEMP5 = 0.47569460626D-02 MP5 = -0.23157602795D+03 + Pade Approximates from MP energies + [1,0] = -0.23154018202D+03 + [1,1] = -0.23136135776D+03 + [2,1] = -0.23157879759D+03 + Leave Link 915 at Thu Nov 5 14:30:20 2020, MaxMem= 64424509440 cpu: 149269.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) + (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) + (A2U) (E2G) (E2G) (E1G) (E1G) + Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) + (B2G) (E2G) (E2G) (E1U) (E1U) (B2U) (A1G) (B1U) + (A2U) (A1G) (E1G) (E1G) (E1U) (E1U) (A2G) (E2G) + (E2G) (E2U) (E2U) (E1U) (E1U) (E2G) (E2G) (B2G) + (B1U) (A1G) (A2U) (E1U) (E1U) (A2G) (B1G) (E2G) + (E2G) (E1G) (E1G) (E1U) (E1U) (B1U) (E2U) (E2U) + (A1G) (E2G) (E2G) (B2U) (E2U) (E2U) (B2G) (A1G) + (E2G) (E2G) (E1U) (E1U) (A2U) (E1G) (E1G) (E1U) + (E1U) (B1U) (E1G) (E1G) (B2U) (E1U) (E1U) (A2G) + (E2G) (E2G) (E2U) (E2U) (E2G) (E2G) (B1U) (A1U) + (B2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U) + (B1U) (A2G) (E2G) (E2G) (B1U) + Beta Orbitals: + Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) + (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) + (A2U) (E2G) (E2G) (E1G) (E1G) + Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) + (B2G) (E2G) (E2G) (E1U) (E1U) (B2U) (A1G) (B1U) + (A2U) (A1G) (E1G) (E1G) (E1U) (E1U) (A2G) (E2G) + (E2G) (E2U) (E2U) (E1U) (E1U) (E2G) (E2G) (B2G) + (B1U) (A1G) (A2U) (E1U) (E1U) (A2G) (B1G) (E2G) + (E2G) (E1G) (E1G) (E1U) (E1U) (B1U) (E2U) (E2U) + (A1G) (E2G) (E2G) (B2U) (E2U) (E2U) (B2G) (A1G) + (E2G) (E2G) (E1U) (E1U) (A2U) (E1G) (E1G) (E1U) + (E1U) (B1U) (E1G) (E1G) (B2U) (E1U) (E1U) (A2G) + (E2G) (E2G) (E2U) (E2U) (E2G) (E2G) (B1U) (A1U) + (B2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U) + (B1U) (A2G) (E2G) (E2G) (B1U) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -11.23791 -11.23735 -11.23735 -11.23614 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1.71994 1.74507 1.74507 1.76904 + Alpha virt. eigenvalues -- 1.81548 1.87326 1.87326 1.90158 1.90158 + Alpha virt. eigenvalues -- 1.90165 1.95423 1.95423 1.96556 1.96556 + Alpha virt. eigenvalues -- 1.96565 2.09410 2.09410 2.12911 2.15041 + Alpha virt. eigenvalues -- 2.15041 2.16912 2.17161 2.17161 2.27069 + Alpha virt. eigenvalues -- 2.27069 2.28899 2.28899 2.33558 2.50323 + Alpha virt. eigenvalues -- 2.56884 2.71600 2.76994 2.76994 2.79937 + Alpha virt. eigenvalues -- 2.79937 2.97616 2.97616 3.00835 3.14483 + Alpha virt. eigenvalues -- 3.28855 3.28855 4.04719 + Beta occ. eigenvalues -- -11.23791 -11.23735 -11.23735 -11.23614 -11.23614 + Beta occ. eigenvalues -- -11.23555 -1.14950 -1.01378 -1.01378 -0.82231 + Beta occ. eigenvalues -- -0.82231 -0.70696 -0.64170 -0.61581 -0.58527 + Beta occ. eigenvalues -- -0.58527 -0.49978 -0.49114 -0.49114 -0.33384 + Beta occ. eigenvalues -- -0.33384 + Beta virt. eigenvalues -- 0.13791 0.13791 0.18298 0.22026 0.22026 + Beta virt. eigenvalues -- 0.25610 0.25610 0.27326 0.35200 0.43831 + Beta virt. eigenvalues -- 0.43831 0.47077 0.47077 0.58477 0.59019 + Beta virt. eigenvalues -- 0.67626 0.68018 0.71289 0.73158 0.73158 + Beta virt. eigenvalues -- 0.74160 0.74160 0.74484 0.74520 0.74520 + Beta virt. eigenvalues -- 0.82319 0.82319 0.85362 0.85362 0.89030 + Beta virt. eigenvalues -- 0.89030 0.91105 0.99013 0.99844 1.04847 + Beta virt. eigenvalues -- 1.10718 1.10718 1.12799 1.15284 1.20436 + Beta virt. eigenvalues -- 1.20436 1.24604 1.24604 1.24710 1.24710 + Beta virt. eigenvalues -- 1.31564 1.32104 1.32104 1.47222 1.51707 + Beta virt. eigenvalues -- 1.51707 1.71994 1.74507 1.74507 1.76904 + Beta virt. eigenvalues -- 1.81548 1.87326 1.87326 1.90158 1.90158 + Beta virt. eigenvalues -- 1.90165 1.95423 1.95423 1.96556 1.96556 + Beta virt. eigenvalues -- 1.96565 2.09410 2.09410 2.12911 2.15041 + Beta virt. eigenvalues -- 2.15041 2.16912 2.17161 2.17161 2.27069 + Beta virt. eigenvalues -- 2.27069 2.28899 2.28899 2.33558 2.50323 + Beta 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-0.000177 -0.009002 0.634355 -0.009002 -0.000177 0.000040 + 10 H 0.000040 -0.000177 -0.009002 0.634355 -0.009002 -0.000177 + 11 H -0.000177 0.000040 -0.000177 -0.009002 0.634355 -0.009002 + 12 H -0.009002 -0.000177 0.000040 -0.000177 -0.009002 0.634355 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 9 10 11 12 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.022163 0.000000 + 2 C -0.022163 0.000000 + 3 C -0.022163 0.000000 + 4 C -0.022163 0.000000 + 5 C -0.022163 0.000000 + 6 C -0.022163 0.000000 + 7 H 0.022163 0.000000 + 8 H 0.022163 0.000000 + 9 H 0.022163 0.000000 + 10 H 0.022163 0.000000 + 11 H 0.022163 0.000000 + 12 H 0.022163 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + 3 C 0.000000 0.000000 + 4 C 0.000000 0.000000 + 5 C 0.000000 0.000000 + 6 C 0.000000 0.000000 + Electronic spatial extent (au): = 457.5412 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -31.7607 YY= -31.7607 ZZ= -40.3366 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.8586 YY= 2.8586 ZZ= -5.7173 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -269.1347 YYYY= -269.1347 ZZZZ= -46.2504 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -89.7116 XXZZ= -62.7789 YYZZ= -62.7789 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.038798192295D+02 E-N=-9.446987341936D+02 KE= 2.305483642672D+02 + Symmetry AG KE= 7.445340444541D+01 + Symmetry B1G KE= 3.766352536182D+01 + Symmetry B2G KE= 2.062785138978D+00 + Symmetry B3G KE= 2.062785138978D+00 + Symmetry AU KE= 8.374124588400D-17 + Symmetry B1U KE= 1.752001498888D+00 + Symmetry B2U KE= 7.211505109566D+01 + Symmetry B3U KE= 4.043881158745D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -11.237910 16.015165 + 2 (E1U)--O -11.237350 16.020988 + 3 (E1U)--O -11.237350 16.020988 + 4 (E2G)--O -11.236142 16.032077 + 5 (E2G)--O -11.236142 16.032077 + 6 (B1U)--O -11.235555 16.037248 + 7 (A1G)--O -1.149500 1.464491 + 8 (E1U)--O -1.013785 1.572090 + 9 (E1U)--O -1.013785 1.572090 + 10 (E2G)--O -0.822306 1.430790 + 11 (E2G)--O -0.822306 1.430790 + 12 (A1G)--O -0.706957 0.915284 + 13 (B1U)--O -0.641699 1.250147 + 14 (B2U)--O -0.615809 1.449275 + 15 (E1U)--O -0.585268 1.177053 + 16 (E1U)--O -0.585268 1.177053 + 17 (A2U)--O -0.499775 0.876001 + 18 (E2G)--O -0.491142 1.368896 + 19 (E2G)--O -0.491142 1.368896 + 20 (E1G)--O -0.333844 1.031393 + 21 (E1G)--O -0.333844 1.031393 + 22 (E2U)--V 0.137913 1.144510 + 23 (E2U)--V 0.137913 1.144510 + 24 (A1G)--V 0.182985 0.604097 + 25 (E1U)--V 0.220264 0.567104 + 26 (E1U)--V 0.220264 0.567104 + 27 (E2G)--V 0.256104 0.659186 + 28 (E2G)--V 0.256104 0.659186 + 29 (B1U)--V 0.273260 0.608825 + 30 (B2G)--V 0.351995 1.314188 + 31 (E2G)--V 0.438308 1.201804 + 32 (E2G)--V 0.438308 1.201804 + 33 (E1U)--V 0.470768 1.226660 + 34 (E1U)--V 0.470768 1.226660 + 35 (B2U)--V 0.584766 1.290551 + 36 (A1G)--V 0.590185 1.370101 + 37 (B1U)--V 0.676255 2.460064 + 38 (A2U)--V 0.680181 1.837169 + 39 (A1G)--V 0.712890 1.594009 + 40 (E1G)--V 0.731580 1.822639 + 41 (E1G)--V 0.731580 1.822639 + 42 (E1U)--V 0.741599 1.854098 + 43 (E1U)--V 0.741599 1.854098 + 44 (A2G)--V 0.744838 1.338875 + 45 (E2G)--V 0.745200 2.205703 + 46 (E2G)--V 0.745200 2.205703 + 47 (E2U)--V 0.823194 2.113970 + 48 (E2U)--V 0.823194 2.113970 + 49 (E1U)--V 0.853623 1.857006 + 50 (E1U)--V 0.853623 1.857006 + 51 (E2G)--V 0.890295 2.311201 + 52 (E2G)--V 0.890295 2.311201 + 53 (B2G)--V 0.911048 2.352357 + 54 (B1U)--V 0.990129 2.630252 + 55 (A1G)--V 0.998437 1.981031 + 56 (A2U)--V 1.048469 1.653478 + 57 (E1U)--V 1.107175 2.215226 + 58 (E1U)--V 1.107175 2.215226 + 59 (A2G)--V 1.127994 2.888010 + 60 (B1G)--V 1.152840 1.800061 + 61 (E2G)--V 1.204362 1.913745 + 62 (E2G)--V 1.204362 1.913745 + 63 (E1G)--V 1.246039 1.849086 + 64 (E1G)--V 1.246039 1.849086 + 65 (E1U)--V 1.247098 2.038205 + 66 (E1U)--V 1.247098 2.038205 + 67 (B1U)--V 1.315636 2.549940 + 68 (E2U)--V 1.321042 1.964909 + 69 (E2U)--V 1.321042 1.964909 + 70 (A1G)--V 1.472219 2.156098 + 71 (E2G)--V 1.517068 2.160167 + 72 (E2G)--V 1.517068 2.160167 + 73 (B2U)--V 1.719939 2.466321 + 74 (E2U)--V 1.745074 2.352916 + 75 (E2U)--V 1.745074 2.352916 + 76 (B2G)--V 1.769040 2.207419 + 77 (A1G)--V 1.815484 2.589272 + 78 (E2G)--V 1.873258 2.690632 + 79 (E2G)--V 1.873258 2.690632 + 80 (E1U)--V 1.901575 2.771415 + 81 (E1U)--V 1.901575 2.771415 + 82 (A2U)--V 1.901645 2.334193 + 83 (E1G)--V 1.954233 2.390644 + 84 (E1G)--V 1.954233 2.390644 + 85 (E1U)--V 1.965563 2.571555 + 86 (E1U)--V 1.965563 2.571555 + 87 (B1U)--V 1.965646 2.668358 + 88 (E1G)--V 2.094099 2.839577 + 89 (E1G)--V 2.094099 2.839577 + 90 (B2U)--V 2.129112 2.617834 + 91 (E1U)--V 2.150414 3.630835 + 92 (E1U)--V 2.150414 3.630835 + 93 (A2G)--V 2.169122 3.136165 + 94 (E2G)--V 2.171612 3.654274 + 95 (E2G)--V 2.171612 3.654274 + 96 (E2U)--V 2.270694 2.756115 + 97 (E2U)--V 2.270694 2.756115 + 98 (E2G)--V 2.288985 3.098612 + 99 (E2G)--V 2.288985 3.098612 + 100 (B1U)--V 2.335583 3.580546 + 101 (A1U)--V 2.503235 3.117710 + 102 (B2G)--V 2.568836 3.148056 + 103 (A1G)--V 2.715996 4.282223 + 104 (E2G)--V 2.769937 4.099445 + 105 (E2G)--V 2.769937 4.099445 + 106 (E1U)--V 2.799365 4.604778 + 107 (E1U)--V 2.799365 4.604778 + 108 (E1U)--V 2.976162 3.894794 + 109 (E1U)--V 2.976162 3.894794 + 110 (B1U)--V 3.008351 4.364478 + 111 (A2G)--V 3.144832 4.454067 + 112 (E2G)--V 3.288550 4.692256 + 113 (E2G)--V 3.288550 4.692256 + 114 (B1U)--V 4.047187 5.342588 + Orbital energies and kinetic energies (beta): + 1 2 + 1 (A1G)--O -11.237910 16.015165 + 2 (E1U)--O -11.237350 16.020988 + 3 (E1U)--O -11.237350 16.020988 + 4 (E2G)--O -11.236142 16.032077 + 5 (E2G)--O -11.236142 16.032077 + 6 (B1U)--O -11.235555 16.037248 + 7 (A1G)--O -1.149500 1.464491 + 8 (E1U)--O -1.013785 1.572090 + 9 (E1U)--O -1.013785 1.572090 + 10 (E2G)--O -0.822306 1.430790 + 11 (E2G)--O -0.822306 1.430790 + 12 (A1G)--O -0.706957 0.915284 + 13 (B1U)--O -0.641699 1.250147 + 14 (B2U)--O -0.615809 1.449275 + 15 (E1U)--O -0.585268 1.177053 + 16 (E1U)--O -0.585268 1.177053 + 17 (A2U)--O -0.499775 0.876001 + 18 (E2G)--O -0.491142 1.368896 + 19 (E2G)--O -0.491142 1.368896 + 20 (E1G)--O -0.333844 1.031393 + 21 (E1G)--O -0.333844 1.031393 + 22 (E2U)--V 0.137913 1.144510 + 23 (E2U)--V 0.137913 1.144510 + 24 (A1G)--V 0.182985 0.604097 + 25 (E1U)--V 0.220264 0.567104 + 26 (E1U)--V 0.220264 0.567104 + 27 (E2G)--V 0.256104 0.659186 + 28 (E2G)--V 0.256104 0.659186 + 29 (B1U)--V 0.273260 0.608825 + 30 (B2G)--V 0.351995 1.314188 + 31 (E2G)--V 0.438308 1.201804 + 32 (E2G)--V 0.438308 1.201804 + 33 (E1U)--V 0.470768 1.226660 + 34 (E1U)--V 0.470768 1.226660 + 35 (B2U)--V 0.584766 1.290551 + 36 (A1G)--V 0.590185 1.370101 + 37 (B1U)--V 0.676255 2.460064 + 38 (A2U)--V 0.680181 1.837169 + 39 (A1G)--V 0.712890 1.594009 + 40 (E1G)--V 0.731580 1.822639 + 41 (E1G)--V 0.731580 1.822639 + 42 (E1U)--V 0.741599 1.854098 + 43 (E1U)--V 0.741599 1.854098 + 44 (A2G)--V 0.744838 1.338875 + 45 (E2G)--V 0.745200 2.205703 + 46 (E2G)--V 0.745200 2.205703 + 47 (E2U)--V 0.823194 2.113970 + 48 (E2U)--V 0.823194 2.113970 + 49 (E1U)--V 0.853623 1.857006 + 50 (E1U)--V 0.853623 1.857006 + 51 (E2G)--V 0.890295 2.311201 + 52 (E2G)--V 0.890295 2.311201 + 53 (B2G)--V 0.911048 2.352357 + 54 (B1U)--V 0.990129 2.630252 + 55 (A1G)--V 0.998437 1.981031 + 56 (A2U)--V 1.048469 1.653478 + 57 (E1U)--V 1.107175 2.215226 + 58 (E1U)--V 1.107175 2.215226 + 59 (A2G)--V 1.127994 2.888010 + 60 (B1G)--V 1.152840 1.800061 + 61 (E2G)--V 1.204362 1.913745 + 62 (E2G)--V 1.204362 1.913745 + 63 (E1G)--V 1.246039 1.849086 + 64 (E1G)--V 1.246039 1.849086 + 65 (E1U)--V 1.247098 2.038205 + 66 (E1U)--V 1.247098 2.038205 + 67 (B1U)--V 1.315636 2.549940 + 68 (E2U)--V 1.321042 1.964909 + 69 (E2U)--V 1.321042 1.964909 + 70 (A1G)--V 1.472219 2.156098 + 71 (E2G)--V 1.517068 2.160167 + 72 (E2G)--V 1.517068 2.160167 + 73 (B2U)--V 1.719939 2.466321 + 74 (E2U)--V 1.745074 2.352916 + 75 (E2U)--V 1.745074 2.352916 + 76 (B2G)--V 1.769040 2.207419 + 77 (A1G)--V 1.815484 2.589272 + 78 (E2G)--V 1.873258 2.690632 + 79 (E2G)--V 1.873258 2.690632 + 80 (E1U)--V 1.901575 2.771415 + 81 (E1U)--V 1.901575 2.771415 + 82 (A2U)--V 1.901645 2.334193 + 83 (E1G)--V 1.954233 2.390644 + 84 (E1G)--V 1.954233 2.390644 + 85 (E1U)--V 1.965563 2.571555 + 86 (E1U)--V 1.965563 2.571555 + 87 (B1U)--V 1.965646 2.668358 + 88 (E1G)--V 2.094099 2.839577 + 89 (E1G)--V 2.094099 2.839577 + 90 (B2U)--V 2.129112 2.617834 + 91 (E1U)--V 2.150414 3.630835 + 92 (E1U)--V 2.150414 3.630835 + 93 (A2G)--V 2.169122 3.136165 + 94 (E2G)--V 2.171612 3.654274 + 95 (E2G)--V 2.171612 3.654274 + 96 (E2U)--V 2.270694 2.756115 + 97 (E2U)--V 2.270694 2.756115 + 98 (E2G)--V 2.288985 3.098612 + 99 (E2G)--V 2.288985 3.098612 + 100 (B1U)--V 2.335583 3.580546 + 101 (A1U)--V 2.503235 3.117710 + 102 (B2G)--V 2.568836 3.148056 + 103 (A1G)--V 2.715996 4.282223 + 104 (E2G)--V 2.769937 4.099445 + 105 (E2G)--V 2.769937 4.099445 + 106 (E1U)--V 2.799365 4.604778 + 107 (E1U)--V 2.799365 4.604778 + 108 (E1U)--V 2.976162 3.894794 + 109 (E1U)--V 2.976162 3.894794 + 110 (B1U)--V 3.008351 4.364478 + 111 (A2G)--V 3.144832 4.454067 + 112 (E2G)--V 3.288550 4.692256 + 113 (E2G)--V 3.288550 4.692256 + 114 (B1U)--V 4.047187 5.342588 + Total kinetic energy from orbitals= 2.305483642672D+02 + Leave Link 601 at Thu Nov 5 14:30:21 2020, MaxMem= 64424509440 cpu: 3.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-8-0\SP\UMP5-FC\CC-pVDZ\C6H6\LOOS\05-Nov-2020\0\\#p MP + 5/cc-pvdz pop=full unit=au\\benzene\\0,1\C,0,0.,1.3925031803,0.\C,0,-1 + .2059431313,0.6962515928,0.\C,0,-1.2059431313,-0.6962515928,0.\C,0,0., + -1.3925031803,0.\C,0,1.2059431313,-0.6962515928,0.\C,0,1.2059431313,0. + 6962515928,0.\H,0,-2.1417167597,1.2365207473,0.\H,0,-2.1417167597,-1.2 + 365207473,0.\H,0,0.,-2.4730414999,0.\H,0,2.1417167597,-1.2365207473,0. + \H,0,2.1417167597,1.2365207473,0.\H,0,0.,2.4730414999,0.\\Version=ES64 + L-G09RevD.01\State=1-A1G\HF=-230.722245\MP2=-231.5045771\MP3=-231.5386 + 321\MP4D=-231.5592276\MP4DQ=-231.5370619\MP4SDTQ=-231.5807849\MP5=-231 + .576028\PUHF=-230.722245\PMP2-0=-231.5045771\PMP3-0=-231.5386321\S2=0. + \S2-1=0.\S2A=0.\RMSD=1.907e-09\PG=D06H [3C2'(H1C1.C1H1)]\\@ + + + LAW OF COMPENSATION: + NO CALCULATION IS EVER A COMPLETE FAILURE; IT + CAN ALWAYS SERVE AS A BAD EXAMPLE. + + -- ANON + Job cpu time: 1 days 17 hours 55 minutes 46.3 seconds. + File lengths (MBytes): RWF= 103734 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Nov 5 14:30:21 2020. diff --git a/output/MP5/pyrazine_MP5.inp b/output/MP5/pyrazine_MP5.inp index e87b993..7a6022e 100644 --- a/output/MP5/pyrazine_MP5.inp +++ b/output/MP5/pyrazine_MP5.inp @@ -1,4 +1,5 @@ %nproc=8 +%mem=120gb #p MP5/cc-pvdz pop=full unit=au pyrazine diff --git a/output/MP5/pyrazine_MP5.out b/output/MP5/pyrazine_MP5.out index bc317ac..3d03970 100644 --- a/output/MP5/pyrazine_MP5.out +++ b/output/MP5/pyrazine_MP5.out @@ -2,8 +2,8 @@ Input=pyrazine_MP5.inp Output=pyrazine_MP5.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145061/Gau-6437.inp" -scrdir="/mnt/beegfs/tmpdir/1145061/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6438. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145420/Gau-20047.inp" -scrdir="/mnt/beegfs/tmpdir/1145420/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 20048. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,10 +76,11 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 3-Nov-2020 + 5-Nov-2020 ****************************************** %nproc=8 Will use up to 8 processors via shared memory. + %mem=120gb ------------------------------- #p MP5/cc-pvdz pop=full unit=au ------------------------------- @@ -92,7 +93,7 @@ 9/5=5/16,15; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Tue Nov 3 16:53:27 2020, MaxMem= 0 cpu: 0.5 + Leave Link 1 at Thu Nov 5 15:56:45 2020, MaxMem= 16106127360 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -------- pyrazine @@ -124,7 +125,7 @@ NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Tue Nov 3 16:53:28 2020, MaxMem= 33554432 cpu: 0.5 + Leave Link 101 at Thu Nov 5 15:56:45 2020, MaxMem= 16106127360 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -183,7 +184,7 @@ 10 1 0 0.000000 -2.057184 -1.244806 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4667223 5.9286710 3.0930095 - Leave Link 202 at Tue Nov 3 16:53:28 2020, MaxMem= 33554432 cpu: 0.5 + Leave Link 202 at Thu Nov 5 15:56:45 2020, MaxMem= 16106127360 cpu: 0.1 (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. @@ -214,7 +215,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Tue Nov 3 16:53:29 2020, MaxMem= 33554432 cpu: 0.4 + Leave Link 301 at Thu Nov 5 15:56:46 2020, MaxMem= 16106127360 cpu: 0.3 (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. @@ -222,10 +223,10 @@ One-electron integral symmetry used in STVInt NBasis= 104 RedAO= T EigKep= 1.37D-03 NBF= 21 6 8 17 6 21 17 8 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 21 6 8 17 6 21 17 8 - Leave Link 302 at Tue Nov 3 16:53:58 2020, MaxMem= 33554432 cpu: 28.2 + Leave Link 302 at Thu Nov 5 15:56:46 2020, MaxMem= 16106127360 cpu: 1.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Tue Nov 3 16:54:00 2020, MaxMem= 33554432 cpu: 1.8 + Leave Link 303 at Thu Nov 5 15:56:47 2020, MaxMem= 16106127360 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. @@ -269,14 +270,14 @@ (B1U) (AG) (B2U) (AG) (B3G) (B1U) (B3G) (B1U) The electronic state of the initial guess is 1-AG. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Leave Link 401 at Tue Nov 3 16:54:19 2020, MaxMem= 33554432 cpu: 18.6 + Leave Link 401 at Thu Nov 5 15:56:47 2020, MaxMem= 16106127360 cpu: 1.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=16939106. - IVT= 57238 IEndB= 57238 NGot= 33554432 MDV= 29565543 - LenX= 29565543 LenY= 29553002 + IVT= 57238 IEndB= 57238 NGot= 16106127360 MDV= 16102138471 + LenX= 16102138471 LenY= 16102125930 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. @@ -302,9 +303,9 @@ RMSDP=4.97D-03 MaxDP=8.01D-02 OVMax= 1.05D-01 Cycle 2 Pass 1 IDiag 1: - E= -262.692712731566 Delta-E= -0.133016902720 Rises=F Damp=F + E= -262.692712731568 Delta-E= -0.133016902722 Rises=F Damp=F DIIS: error= 9.52D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -262.692712731566 IErMin= 2 ErrMin= 9.52D-03 + NSaved= 2 IEnMin= 2 EnMin= -262.692712731568 IErMin= 2 ErrMin= 9.52D-03 ErrMax= 9.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-02 BMatP= 7.50D-01 IDIUse=3 WtCom= 9.05D-01 WtEn= 9.52D-02 Coeff-Com: 0.914D-01 0.909D+00 @@ -315,7 +316,7 @@ RMSDP=1.15D-03 MaxDP=1.87D-02 DE=-1.33D-01 OVMax= 2.32D-02 Cycle 3 Pass 1 IDiag 1: - E= -262.702098882006 Delta-E= -0.009386150440 Rises=F Damp=F + E= -262.702098882006 Delta-E= -0.009386150438 Rises=F Damp=F DIIS: error= 3.37D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -262.702098882006 IErMin= 3 ErrMin= 3.37D-03 ErrMax= 3.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-03 BMatP= 4.36D-02 @@ -328,9 +329,9 @@ RMSDP=2.29D-04 MaxDP=4.08D-03 DE=-9.39D-03 OVMax= 7.00D-03 Cycle 4 Pass 1 IDiag 1: - E= -262.702973390237 Delta-E= -0.000874508231 Rises=F Damp=F + E= -262.702973390239 Delta-E= -0.000874508233 Rises=F Damp=F DIIS: error= 8.22D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -262.702973390237 IErMin= 4 ErrMin= 8.22D-04 + NSaved= 4 IEnMin= 4 EnMin= -262.702973390239 IErMin= 4 ErrMin= 8.22D-04 ErrMax= 8.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-05 BMatP= 3.36D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.22D-03 Coeff-Com: -0.251D-02-0.208D-01 0.226D-01 0.100D+01 @@ -341,9 +342,9 @@ RMSDP=7.24D-05 MaxDP=1.13D-03 DE=-8.75D-04 OVMax= 1.64D-03 Cycle 5 Pass 1 IDiag 1: - E= -262.703005808069 Delta-E= -0.000032417832 Rises=F Damp=F + E= -262.703005808072 Delta-E= -0.000032417833 Rises=F Damp=F DIIS: error= 2.87D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -262.703005808069 IErMin= 5 ErrMin= 2.87D-04 + NSaved= 5 IEnMin= 5 EnMin= -262.703005808072 IErMin= 5 ErrMin= 2.87D-04 ErrMax= 2.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-06 BMatP= 8.95D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03 Coeff-Com: 0.615D-03-0.116D-01-0.415D-01 0.851D-01 0.967D+00 @@ -354,9 +355,9 @@ RMSDP=2.06D-05 MaxDP=5.76D-04 DE=-3.24D-05 OVMax= 1.05D-03 Cycle 6 Pass 1 IDiag 1: - E= -262.703010021738 Delta-E= -0.000004213669 Rises=F Damp=F + E= -262.703010021740 Delta-E= -0.000004213668 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -262.703010021738 IErMin= 6 ErrMin= 1.11D-04 + NSaved= 6 IEnMin= 6 EnMin= -262.703010021740 IErMin= 6 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-06 BMatP= 9.47D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: 0.480D-03-0.715D-03-0.135D-01-0.110D+00 0.320D+00 0.804D+00 @@ -367,9 +368,9 @@ RMSDP=8.20D-06 MaxDP=2.05D-04 DE=-4.21D-06 OVMax= 2.43D-04 Cycle 7 Pass 1 IDiag 1: - E= -262.703010818904 Delta-E= -0.000000797166 Rises=F Damp=F + E= -262.703010818905 Delta-E= -0.000000797165 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -262.703010818904 IErMin= 7 ErrMin= 2.84D-05 + NSaved= 7 IEnMin= 7 EnMin= -262.703010818905 IErMin= 7 ErrMin= 2.84D-05 ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 2.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-03 0.142D-02 0.102D-01 0.385D-01-0.182D+00-0.564D+00 @@ -381,9 +382,9 @@ RMSDP=4.19D-06 MaxDP=9.27D-05 DE=-7.97D-07 OVMax= 2.33D-04 Cycle 8 Pass 1 IDiag 1: - E= -262.703010942569 Delta-E= -0.000000123665 Rises=F Damp=F + E= -262.703010942567 Delta-E= -0.000000123662 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -262.703010942569 IErMin= 8 ErrMin= 3.14D-06 + NSaved= 8 IEnMin= 8 EnMin= -262.703010942567 IErMin= 8 ErrMin= 3.14D-06 ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-09 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.637D-04-0.399D-03-0.266D-02-0.777D-02 0.480D-01 0.131D+00 @@ -395,9 +396,9 @@ RMSDP=6.56D-07 MaxDP=9.59D-06 DE=-1.24D-07 OVMax= 2.59D-05 Cycle 9 Pass 1 IDiag 1: - E= -262.703010944501 Delta-E= -0.000000001932 Rises=F Damp=F + E= -262.703010944500 Delta-E= -0.000000001933 Rises=F Damp=F DIIS: error= 6.21D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -262.703010944501 IErMin= 9 ErrMin= 6.21D-07 + NSaved= 9 IEnMin= 9 EnMin= -262.703010944500 IErMin= 9 ErrMin= 6.21D-07 ErrMax= 6.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-11 BMatP= 2.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-05 0.344D-04 0.227D-03 0.387D-03-0.390D-02-0.105D-01 @@ -409,9 +410,9 @@ RMSDP=9.60D-08 MaxDP=1.19D-06 DE=-1.93D-09 OVMax= 2.07D-06 Cycle 10 Pass 1 IDiag 1: - E= -262.703010944533 Delta-E= -0.000000000032 Rises=F Damp=F + E= -262.703010944536 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 8.48D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -262.703010944533 IErMin=10 ErrMin= 8.48D-08 + NSaved=10 IEnMin=10 EnMin= -262.703010944536 IErMin=10 ErrMin= 8.48D-08 ErrMax= 8.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 5.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.963D-06 0.506D-05 0.337D-04 0.179D-03-0.733D-03-0.190D-02 @@ -420,12 +421,12 @@ Coeff: 0.485D-02 0.141D-01-0.257D+00 0.124D+01 Gap= 0.451 Goal= None Shift= 0.000 Gap= 0.451 Goal= None Shift= 0.000 - RMSDP=2.20D-08 MaxDP=2.69D-07 DE=-3.19D-11 OVMax= 4.77D-07 + RMSDP=2.20D-08 MaxDP=2.69D-07 DE=-3.66D-11 OVMax= 4.77D-07 Cycle 11 Pass 1 IDiag 1: - E= -262.703010944531 Delta-E= 0.000000000003 Rises=F Damp=F + E= -262.703010944530 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 8.18D-09 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=10 EnMin= -262.703010944533 IErMin=11 ErrMin= 8.18D-09 + NSaved=11 IEnMin=10 EnMin= -262.703010944536 IErMin=11 ErrMin= 8.18D-09 ErrMax= 8.18D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-14 BMatP= 1.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-06-0.208D-05-0.140D-04-0.526D-04 0.270D-03 0.721D-03 @@ -434,7 +435,7 @@ Coeff: -0.240D-02 0.226D-02 0.360D-01-0.287D+00 0.125D+01 Gap= 0.451 Goal= None Shift= 0.000 Gap= 0.451 Goal= None Shift= 0.000 - RMSDP=3.07D-09 MaxDP=4.74D-08 DE= 2.50D-12 OVMax= 6.66D-08 + RMSDP=3.07D-09 MaxDP=4.74D-08 DE= 6.03D-12 OVMax= 6.66D-08 SCF Done: E(UHF) = -262.703010945 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0011 @@ -443,7 +444,7 @@ KE= 2.624197163114D+02 PE=-1.031504678742D+03 EE= 2.972999071092D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Tue Nov 3 17:01:50 2020, MaxMem= 33554432 cpu: 450.4 + Leave Link 502 at Thu Nov 5 15:56:48 2020, MaxMem= 16106127360 cpu: 5.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 @@ -455,18 +456,19 @@ Range of M.O.s used for correlation: 7 104 NBasis= 104 NAE= 21 NBE= 21 NFC= 6 NFV= 0 NROrb= 98 NOA= 15 NOB= 15 NVA= 83 NVB= 83 - Leave Link 801 at Tue Nov 3 17:01:56 2020, MaxMem= 33554432 cpu: 5.7 + Leave Link 801 at Thu Nov 5 15:56:49 2020, MaxMem= 16106127360 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) - Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1. + Open-shell transformation, MDV= 16106127360 ITran=5 ISComp=1. Semi-Direct transformation. - ModeAB= 4 MOrb= 98 LenV= 33091467 + ModeAB= 4 MOrb= 98 LenV= 16105664395 LASXX= 12072271 LTotXX= 12072271 LenRXX= 35604472 LTotAB= 23532201 MaxLAS= 8804565 LenRXY= 0 - NonZer= 47676743 LenScr= 72810496 LnRSAI= 17431260 - LnScr1= 26673152 LExtra= 0 Total= 152519380 + NonZer= 47676743 LenScr= 72089600 LnRSAI= 17431260 + LnScr1= 26673152 LExtra= 0 Total= 151798484 MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 8 JobTyp=1 Pass 1: I= 1 to 98. + (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. @@ -480,7 +482,7 @@ Begin second half transformation for I= 90. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 4 MOrb= 98 LenV= 33091467 + ModeAB= 4 MOrb= 98 LenV= 16105664395 LASXX= 12072271 LTotXX= 12072271 LenRXX= 12072271 LTotAB= 0 MaxLAS= 8804565 LenRXY= 0 NonZer= 24144542 LenScr= 36765696 LnRSAI= 17431260 @@ -488,6 +490,7 @@ MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 8 JobTyp=2 Pass 1: I= 1 to 98. + (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. @@ -509,9 +512,9 @@ E2 = -0.8346177335D+00 EUMP2 = -0.26353762867800D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.26270301094D+03 E(PMP2)= -0.26353762868D+03 - Leave Link 804 at Tue Nov 3 18:03:16 2020, MaxMem= 33554432 cpu: 3679.2 + Leave Link 804 at Thu Nov 5 15:56:55 2020, MaxMem= 16106127360 cpu: 45.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) - CIDS: MDV= 33554432. + CIDS: MDV= 16106127360. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=F. @@ -522,7 +525,7 @@ MP4(D)= -0.22611214D-01 MP4(S)= -0.74838086D-02 MP4(R+Q)= 0.23758498D-01 - Time for triples= 799.03 seconds. + Time for triples= 579.08 seconds. MP4(T)= -0.42915211D-01 E3= -0.19037621D-01 EUMP3= -0.26355666630D+03 E4(DQ)= 0.11472839D-02 UMP4(DQ)= -0.26355551901D+03 @@ -544,18 +547,8515 @@ s+1 to s+5 0.00000 0.00000 -262.703011 s+1 to s+6 0.00000 0.00000 -262.703011 - Leave Link 916 at Tue Nov 3 18:20:14 2020, MaxMem= 33554432 cpu: 1016.8 + Leave Link 916 at Thu Nov 5 15:58:24 2020, MaxMem= 16106127360 cpu: 704.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) - UMP5: MDV= 33554432. + UMP5: MDV=**********. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 MP5 === Saving the triples amplitudes on disk, using 973326060 words of disk space. - Time for triples= 3848.27 seconds. + Time for triples= 3191.29 seconds. Disk space used for TT scratch files : 1929781125 words E5TTaaa = 0.49878697D-05 - Memory failure in Transp: NI= 83 NJ= 23250375 MDV= 33554236. - Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Wed Nov 4 00:26:19 2020. - Job cpu time: 0 days 7 hours 32 minutes 46.3 seconds. - File lengths (MBytes): RWF= 52771 Int= 0 D2E= 0 Chk= 1 Scr= 1 + E5TTaab = -0.14416753D-02 + E5TTabb = -0.14416753D-02 + E5TTbbb = 0.49878697D-05 + E5TT = -0.28733748D-02 + E5TQ2 = 0.10714233D-01 + EQQ2 = -0.66135324D-02 + EMP5QQ(I) = 0.18337422034D-02 + Time for triples= 3798.73 seconds. + EMP5DT = 0.51156380215D-02 + EMP5(ST+TQ(I)) = 0.32682012559D-02 + EMP5DQ = 0.25886070508D-02 + EMP5DD = -0.46990080497D-02 + EMP5SS = -0.15450916145D-02 + EMP5SD = 0.12826118102D-02 + DEMP5 = 0.90720262517D-02 MP5 = -0.26359684601D+03 + Pade Approximates from MP energies + [1,0] = -0.26355711068D+03 + [1,1] = -0.26352563326D+03 + [2,1] = -0.26360073845D+03 + Leave Link 915 at Thu Nov 5 17:54:28 2020, MaxMem= 16106127360 cpu: 53361.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (B1U) (AG) (B2U) (AG) (B1U) (B3G) (AG) (B1U) (B2U) + (AG) (B3G) (AG) (B2U) (B1U) (B2U) (B3U) (B3G) + (B1U) (B2G) (AG) (B1G) + Virtual (B3U) (AU) (AG) (B2U) (B1U) (B3G) (B2G) (AG) (B2U) + (B1U) (B3G) (B1U) (B3G) (AG) (B2U) (B3U) (B2U) + (B1G) (AG) (B2G) (AG) (B1U) (AU) (B3G) (B2U) (B3G) + (B1U) (AG) (B3U) (B1U) (AG) (B3U) (B1U) (B2U) + (B2G) (B3G) (B1G) (B1G) (B1U) (B3G) (B2U) (AU) + (B2G) (B3U) (AG) (B3G) (AG) (B2U) (AG) (AU) (B1U) + (B3G) (AG) (B3U) (B1U) (B2U) (B2G) (B1G) (B1U) + (B2G) (B2U) (B1U) (AG) (B3G) (AU) (B2U) (B3U) + (B3G) (AG) (B1U) (B1G) (B2G) (B2U) (B3G) (AU) + (B1U) (AG) (B2U) (AG) (B1U) (B3G) (B3G) (B1U) + Beta Orbitals: + Occupied (B1U) (AG) (B2U) (AG) (B1U) (B3G) (AG) (B1U) (B2U) + (AG) (B3G) (AG) (B2U) (B1U) (B2U) (B3U) (B3G) + (B1U) (B2G) (AG) (B1G) + Virtual (B3U) (AU) (AG) (B2U) (B1U) (B3G) (B2G) (AG) (B2U) + (B1U) (B3G) (B1U) (B3G) (AG) (B2U) (B3U) (B2U) + (B1G) (AG) (B2G) (AG) (B1U) (AU) (B3G) (B2U) (B3G) + (B1U) (AG) (B3U) (B1U) (AG) (B3U) (B1U) (B2U) + (B2G) (B3G) (B1G) (B1G) (B1U) (B3G) (B2U) (AU) + (B2G) (B3U) (AG) (B3G) (AG) (B2U) (AG) (AU) (B1U) + (B3G) (AG) (B3U) (B1U) (B2U) (B2G) (B1G) (B1U) + (B2G) (B2U) (B1U) (AG) (B3G) (AU) (B2U) (B3U) + (B3G) (AG) (B1U) (B1G) (B2G) (B2U) (B3G) (AU) + (B1U) (AG) (B2U) (AG) (B1U) (B3G) (B3G) (B1U) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -15.59508 -15.59506 -11.28714 -11.28710 -11.28593 + Alpha occ. eigenvalues -- -11.28592 -1.30850 -1.22045 -1.05409 -0.90249 + Alpha occ. eigenvalues -- -0.88781 -0.72631 -0.70201 -0.67648 -0.60892 + Alpha occ. eigenvalues -- -0.57240 -0.54851 -0.49872 -0.43268 -0.40920 + Alpha occ. eigenvalues -- -0.35778 + Alpha virt. eigenvalues -- 0.09274 0.12167 0.19575 0.20894 0.24242 + Alpha virt. eigenvalues -- 0.24715 0.33067 0.33207 0.43413 0.45910 + Alpha virt. eigenvalues -- 0.46370 0.57855 0.60784 0.63275 0.64085 + Alpha virt. eigenvalues -- 0.65510 0.70075 0.70309 0.70971 0.74989 + Alpha virt. eigenvalues -- 0.77172 0.77838 0.80183 0.85822 0.91124 + Alpha virt. eigenvalues -- 0.93816 0.95385 0.97819 1.07219 1.07381 + Alpha virt. eigenvalues -- 1.07693 1.10380 1.10956 1.14433 1.16680 + Alpha virt. eigenvalues -- 1.18292 1.19304 1.25759 1.27572 1.31985 + Alpha virt. eigenvalues -- 1.37971 1.39634 1.41295 1.42795 1.52194 + Alpha virt. eigenvalues -- 1.58356 1.62682 1.74271 1.80678 1.82223 + Alpha virt. eigenvalues -- 1.82529 1.84134 1.88793 1.90607 1.91577 + Alpha virt. eigenvalues -- 1.91778 1.96183 1.97165 2.02626 2.10921 + Alpha virt. eigenvalues -- 2.12410 2.20956 2.23138 2.26127 2.27814 + Alpha virt. eigenvalues -- 2.34749 2.44763 2.47070 2.52761 2.53877 + Alpha virt. eigenvalues -- 2.54889 2.69978 2.81791 2.85145 2.85629 + Alpha virt. eigenvalues -- 2.87712 2.89885 3.13151 3.17666 3.20414 + Alpha virt. eigenvalues -- 3.23599 3.32525 3.77329 + Beta occ. eigenvalues -- -15.59508 -15.59506 -11.28714 -11.28710 -11.28593 + Beta occ. eigenvalues -- -11.28592 -1.30850 -1.22045 -1.05409 -0.90249 + Beta occ. eigenvalues -- -0.88781 -0.72631 -0.70201 -0.67648 -0.60892 + Beta occ. eigenvalues -- -0.57240 -0.54851 -0.49872 -0.43268 -0.40920 + Beta occ. eigenvalues -- -0.35778 + Beta virt. eigenvalues -- 0.09274 0.12167 0.19575 0.20894 0.24242 + Beta virt. eigenvalues -- 0.24715 0.33067 0.33207 0.43413 0.45910 + Beta virt. eigenvalues -- 0.46370 0.57855 0.60784 0.63275 0.64085 + Beta virt. eigenvalues -- 0.65510 0.70075 0.70309 0.70971 0.74989 + Beta virt. eigenvalues -- 0.77172 0.77838 0.80183 0.85822 0.91124 + Beta virt. eigenvalues -- 0.93816 0.95385 0.97819 1.07219 1.07381 + Beta virt. eigenvalues -- 1.07693 1.10380 1.10956 1.14433 1.16680 + Beta virt. eigenvalues -- 1.18292 1.19304 1.25759 1.27572 1.31985 + Beta virt. eigenvalues -- 1.37971 1.39634 1.41295 1.42795 1.52194 + Beta virt. eigenvalues -- 1.58356 1.62682 1.74271 1.80678 1.82223 + Beta virt. eigenvalues -- 1.82529 1.84134 1.88793 1.90607 1.91577 + Beta virt. eigenvalues -- 1.91778 1.96183 1.97165 2.02626 2.10921 + Beta virt. eigenvalues -- 2.12410 2.20956 2.23138 2.26127 2.27814 + Beta virt. eigenvalues -- 2.34749 2.44763 2.47070 2.52761 2.53877 + Beta virt. eigenvalues -- 2.54889 2.69978 2.81791 2.85145 2.85629 + Beta virt. eigenvalues -- 2.87712 2.89885 3.13151 3.17666 3.20414 + Beta virt. eigenvalues -- 3.23599 3.32525 3.77329 + Alpha Molecular Orbital Coefficients: + 1 2 3 4 5 + (B1U)--O (AG)--O (B2U)--O (AG)--O (B1U)--O + Eigenvalues -- -15.59508 -15.59506 -11.28714 -11.28710 -11.28593 + 1 1 C 1S 0.00006 0.00006 0.49855 0.49852 0.49867 + 2 2S 0.00014 -0.00003 0.00892 0.00878 0.00908 + 3 3S 0.00390 0.00140 -0.00187 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0.000000 0.000000 0.000000 + 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 9 10 + 1 C 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 + 3 C 0.000000 0.000000 0.000000 0.000000 + 4 C 0.000000 0.000000 0.000000 0.000000 + 5 N 0.000000 0.000000 0.000000 0.000000 + 6 N 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 + 9 H 0.000000 0.000000 0.000000 0.000000 + 10 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.101542 0.000000 + 2 C 0.101542 0.000000 + 3 C 0.101542 0.000000 + 4 C 0.101542 0.000000 + 5 N -0.291479 0.000000 + 6 N -0.291479 0.000000 + 7 H 0.044198 0.000000 + 8 H 0.044198 0.000000 + 9 H 0.044198 0.000000 + 10 H 0.044198 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.145740 0.000000 + 2 C 0.145740 0.000000 + 3 C 0.145740 0.000000 + 4 C 0.145740 0.000000 + 5 N -0.291479 0.000000 + 6 N -0.291479 0.000000 + Electronic spatial extent (au): = 409.9616 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -36.3790 YY= -26.5574 ZZ= -40.9928 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.7360 YY= 8.0857 ZZ= -6.3497 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -37.4017 YYYY= -225.3489 ZZZZ= -292.3681 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -53.3700 XXZZ= -50.0710 YYZZ= -68.9673 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.090820443772D+02 E-N=-1.031504678613D+03 KE= 2.624197163114D+02 + Symmetry AG KE= 8.921916185484D+01 + Symmetry B1G KE= 2.150008027062D+00 + Symmetry B2G KE= 2.733203365431D+00 + Symmetry B3G KE= 3.827736391577D+01 + Symmetry AU KE= 1.837878654261D-16 + Symmetry B1U KE= 8.677428777313D+01 + Symmetry B2U KE= 4.113960359770D+01 + Symmetry B3U KE= 2.126087777499D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (B1U)--O -15.595084 22.126723 + 2 (AG)--O -15.595063 22.127601 + 3 (B2U)--O -11.287137 16.021168 + 4 (AG)--O -11.287097 16.020659 + 5 (B1U)--O -11.285925 16.030930 + 6 (B3G)--O -11.285915 16.032511 + 7 (AG)--O -1.308504 1.785712 + 8 (B1U)--O -1.220450 2.065640 + 9 (B2U)--O -1.054088 1.652412 + 10 (AG)--O -0.902494 1.717859 + 11 (B3G)--O -0.887805 1.628782 + 12 (AG)--O -0.726312 1.106054 + 13 (B2U)--O -0.702009 1.665390 + 14 (B1U)--O -0.676477 1.257495 + 15 (B2U)--O -0.608919 1.230832 + 16 (B3U)--O -0.572400 1.063044 + 17 (B3G)--O -0.548513 1.477389 + 18 (B1U)--O -0.498722 1.906356 + 19 (B2G)--O -0.432678 1.366602 + 20 (AG)--O -0.409197 1.851695 + 21 (B1G)--O -0.357783 1.075004 + 22 (B3U)--V 0.092744 1.536057 + 23 (AU)--V 0.121671 1.206993 + 24 (AG)--V 0.195746 0.628739 + 25 (B2U)--V 0.208940 0.567510 + 26 (B1U)--V 0.242419 0.643596 + 27 (B3G)--V 0.247151 0.638291 + 28 (B2G)--V 0.330666 1.582029 + 29 (AG)--V 0.332074 1.326905 + 30 (B2U)--V 0.434134 1.161971 + 31 (B1U)--V 0.459097 1.384395 + 32 (B3G)--V 0.463699 1.285266 + 33 (B1U)--V 0.578554 1.816817 + 34 (B3G)--V 0.607843 1.841529 + 35 (AG)--V 0.632750 1.552528 + 36 (B2U)--V 0.640845 1.768697 + 37 (B3U)--V 0.655098 1.877241 + 38 (B2U)--V 0.700749 1.839393 + 39 (B1G)--V 0.703094 1.825485 + 40 (AG)--V 0.709707 1.675727 + 41 (B2G)--V 0.749889 2.092609 + 42 (AG)--V 0.771721 2.717354 + 43 (B1U)--V 0.778377 2.230705 + 44 (AU)--V 0.801831 2.119540 + 45 (B3G)--V 0.858224 2.388055 + 46 (B2U)--V 0.911236 1.929193 + 47 (B3G)--V 0.938163 2.842960 + 48 (B1U)--V 0.953853 3.131298 + 49 (AG)--V 0.978189 2.045385 + 50 (B3U)--V 1.072195 1.792320 + 51 (B1U)--V 1.073806 2.099003 + 52 (AG)--V 1.076926 2.210841 + 53 (B3U)--V 1.103796 2.884713 + 54 (B1U)--V 1.109556 2.396669 + 55 (B2U)--V 1.144334 2.590552 + 56 (B2G)--V 1.166796 2.955587 + 57 (B3G)--V 1.182925 1.994338 + 58 (B1G)--V 1.193036 1.924852 + 59 (B1G)--V 1.257589 1.881804 + 60 (B1U)--V 1.275718 2.453503 + 61 (B3G)--V 1.319853 2.662459 + 62 (B2U)--V 1.379709 2.193853 + 63 (AU)--V 1.396337 2.023410 + 64 (B2G)--V 1.412955 2.009558 + 65 (B3U)--V 1.427948 2.226912 + 66 (AG)--V 1.521943 2.376722 + 67 (B3G)--V 1.583562 2.350776 + 68 (AG)--V 1.626819 2.577532 + 69 (B2U)--V 1.742714 2.498105 + 70 (AG)--V 1.806785 2.906693 + 71 (AU)--V 1.822229 2.534051 + 72 (B1U)--V 1.825294 2.552781 + 73 (B3G)--V 1.841340 2.889399 + 74 (AG)--V 1.887935 2.900487 + 75 (B3U)--V 1.906070 2.408591 + 76 (B1U)--V 1.915766 2.965146 + 77 (B2U)--V 1.917780 2.900111 + 78 (B2G)--V 1.961833 2.756851 + 79 (B1G)--V 1.971649 2.452964 + 80 (B1U)--V 2.026255 3.259907 + 81 (B2G)--V 2.109205 2.715837 + 82 (B2U)--V 2.124097 3.543822 + 83 (B1U)--V 2.209564 3.781931 + 84 (AG)--V 2.231378 3.648457 + 85 (B3G)--V 2.261268 3.394476 + 86 (AU)--V 2.278135 2.803082 + 87 (B2U)--V 2.347495 3.237003 + 88 (B3U)--V 2.447631 3.275988 + 89 (B3G)--V 2.470695 3.818923 + 90 (AG)--V 2.527608 3.957233 + 91 (B1U)--V 2.538766 3.972872 + 92 (B1G)--V 2.548894 3.506079 + 93 (B2G)--V 2.699783 3.493187 + 94 (B2U)--V 2.817905 4.459543 + 95 (B3G)--V 2.851448 4.338339 + 96 (AU)--V 2.856288 3.700859 + 97 (B1U)--V 2.877120 4.362264 + 98 (AG)--V 2.898850 4.243209 + 99 (B2U)--V 3.131507 4.699483 + 100 (AG)--V 3.176663 4.481892 + 101 (B1U)--V 3.204139 4.579406 + 102 (B3G)--V 3.235989 4.829245 + 103 (B3G)--V 3.325247 4.928182 + 104 (B1U)--V 3.773292 5.001748 + Orbital energies and kinetic energies (beta): + 1 2 + 1 (B1U)--O -15.595084 22.126723 + 2 (AG)--O -15.595063 22.127601 + 3 (B2U)--O -11.287137 16.021168 + 4 (AG)--O -11.287097 16.020659 + 5 (B1U)--O -11.285925 16.030930 + 6 (B3G)--O -11.285915 16.032511 + 7 (AG)--O -1.308504 1.785712 + 8 (B1U)--O -1.220450 2.065640 + 9 (B2U)--O -1.054088 1.652412 + 10 (AG)--O -0.902494 1.717859 + 11 (B3G)--O -0.887805 1.628782 + 12 (AG)--O -0.726312 1.106054 + 13 (B2U)--O -0.702009 1.665390 + 14 (B1U)--O -0.676477 1.257495 + 15 (B2U)--O -0.608919 1.230832 + 16 (B3U)--O -0.572400 1.063044 + 17 (B3G)--O -0.548513 1.477389 + 18 (B1U)--O -0.498722 1.906356 + 19 (B2G)--O -0.432678 1.366602 + 20 (AG)--O -0.409197 1.851695 + 21 (B1G)--O -0.357783 1.075004 + 22 (B3U)--V 0.092744 1.536057 + 23 (AU)--V 0.121671 1.206993 + 24 (AG)--V 0.195746 0.628739 + 25 (B2U)--V 0.208940 0.567510 + 26 (B1U)--V 0.242419 0.643596 + 27 (B3G)--V 0.247151 0.638291 + 28 (B2G)--V 0.330666 1.582029 + 29 (AG)--V 0.332074 1.326905 + 30 (B2U)--V 0.434134 1.161971 + 31 (B1U)--V 0.459097 1.384395 + 32 (B3G)--V 0.463699 1.285266 + 33 (B1U)--V 0.578554 1.816817 + 34 (B3G)--V 0.607843 1.841529 + 35 (AG)--V 0.632750 1.552528 + 36 (B2U)--V 0.640845 1.768697 + 37 (B3U)--V 0.655098 1.877241 + 38 (B2U)--V 0.700749 1.839393 + 39 (B1G)--V 0.703094 1.825485 + 40 (AG)--V 0.709707 1.675727 + 41 (B2G)--V 0.749889 2.092609 + 42 (AG)--V 0.771721 2.717354 + 43 (B1U)--V 0.778377 2.230705 + 44 (AU)--V 0.801831 2.119540 + 45 (B3G)--V 0.858224 2.388055 + 46 (B2U)--V 0.911236 1.929193 + 47 (B3G)--V 0.938163 2.842960 + 48 (B1U)--V 0.953853 3.131298 + 49 (AG)--V 0.978189 2.045385 + 50 (B3U)--V 1.072195 1.792320 + 51 (B1U)--V 1.073806 2.099003 + 52 (AG)--V 1.076926 2.210841 + 53 (B3U)--V 1.103796 2.884713 + 54 (B1U)--V 1.109556 2.396669 + 55 (B2U)--V 1.144334 2.590552 + 56 (B2G)--V 1.166796 2.955587 + 57 (B3G)--V 1.182925 1.994338 + 58 (B1G)--V 1.193036 1.924852 + 59 (B1G)--V 1.257589 1.881804 + 60 (B1U)--V 1.275718 2.453503 + 61 (B3G)--V 1.319853 2.662459 + 62 (B2U)--V 1.379709 2.193853 + 63 (AU)--V 1.396337 2.023410 + 64 (B2G)--V 1.412955 2.009558 + 65 (B3U)--V 1.427948 2.226912 + 66 (AG)--V 1.521943 2.376722 + 67 (B3G)--V 1.583562 2.350776 + 68 (AG)--V 1.626819 2.577532 + 69 (B2U)--V 1.742714 2.498105 + 70 (AG)--V 1.806785 2.906693 + 71 (AU)--V 1.822229 2.534051 + 72 (B1U)--V 1.825294 2.552781 + 73 (B3G)--V 1.841340 2.889399 + 74 (AG)--V 1.887935 2.900487 + 75 (B3U)--V 1.906070 2.408591 + 76 (B1U)--V 1.915766 2.965146 + 77 (B2U)--V 1.917780 2.900111 + 78 (B2G)--V 1.961833 2.756851 + 79 (B1G)--V 1.971649 2.452964 + 80 (B1U)--V 2.026255 3.259907 + 81 (B2G)--V 2.109205 2.715837 + 82 (B2U)--V 2.124097 3.543822 + 83 (B1U)--V 2.209564 3.781931 + 84 (AG)--V 2.231378 3.648457 + 85 (B3G)--V 2.261268 3.394476 + 86 (AU)--V 2.278135 2.803082 + 87 (B2U)--V 2.347495 3.237003 + 88 (B3U)--V 2.447631 3.275988 + 89 (B3G)--V 2.470695 3.818923 + 90 (AG)--V 2.527608 3.957233 + 91 (B1U)--V 2.538766 3.972872 + 92 (B1G)--V 2.548894 3.506079 + 93 (B2G)--V 2.699783 3.493187 + 94 (B2U)--V 2.817905 4.459543 + 95 (B3G)--V 2.851448 4.338339 + 96 (AU)--V 2.856288 3.700859 + 97 (B1U)--V 2.877120 4.362264 + 98 (AG)--V 2.898850 4.243209 + 99 (B2U)--V 3.131507 4.699483 + 100 (AG)--V 3.176663 4.481892 + 101 (B1U)--V 3.204139 4.579406 + 102 (B3G)--V 3.235989 4.829245 + 103 (B3G)--V 3.325247 4.928182 + 104 (B1U)--V 3.773292 5.001748 + Total kinetic energy from orbitals= 2.624197163114D+02 + Leave Link 601 at Thu Nov 5 17:54:28 2020, MaxMem= 16106127360 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-3\SP\UMP5-FC\CC-pVDZ\C4H4N2\LOOS\05-Nov-2020\0\\#p + MP5/cc-pvdz pop=full unit=au\\pyrazine\\0,1\C,0,0.,1.1281459376,0.695 + 9255138\C,0,0.,-1.1281459376,0.6959255138\C,0,0.,1.1281459376,-0.69592 + 55138\C,0,0.,-1.1281459376,-0.6959255138\N,0,0.,0.,1.4108928609\N,0,0. + ,0.,-1.4108928609\H,0,0.,2.0571838704,1.2448059108\H,0,0.,-2.057183870 + 4,1.2448059108\H,0,0.,2.0571838704,-1.2448059108\H,0,0.,-2.0571838704, + -1.2448059108\\Version=ES64L-G09RevD.01\State=1-AG\HF=-262.7030109\MP2 + =-263.5376287\MP3=-263.5566663\MP4D=-263.5792775\MP4DQ=-263.555519\MP4 + SDTQ=-263.605918\MP5=-263.596846\PUHF=-262.7030109\PMP2-0=-263.5376287 + \PMP3-0=-263.5566663\S2=0.\S2-1=0.\S2A=0.\RMSD=3.069e-09\PG=D02H [C2"( + N1.N1),SG(C4H4)]\\@ + + + A warm smile is the universal language of kindness. + -- William Arthur Ward + Job cpu time: 0 days 15 hours 2 minutes 5.5 seconds. + File lengths (MBytes): RWF= 73721 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Nov 5 17:54:29 2020. diff --git a/output/MP5/pyridazine_MP5.inp b/output/MP5/pyridazine_MP5.inp index 7554929..45638f2 100644 --- a/output/MP5/pyridazine_MP5.inp +++ b/output/MP5/pyridazine_MP5.inp @@ -1,4 +1,5 @@ %nproc=8 +%mem=120gb #p MP5/cc-pvdz pop=full unit=au pyridazine diff --git a/output/MP5/pyridazine_MP5.out b/output/MP5/pyridazine_MP5.out index 30904f5..a07b883 100644 --- a/output/MP5/pyridazine_MP5.out +++ b/output/MP5/pyridazine_MP5.out @@ -2,8 +2,8 @@ Input=pyridazine_MP5.inp Output=pyridazine_MP5.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145063/Gau-6592.inp" -scrdir="/mnt/beegfs/tmpdir/1145063/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6593. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145421/Gau-19532.inp" -scrdir="/mnt/beegfs/tmpdir/1145421/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 19533. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,10 +76,11 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 3-Nov-2020 + 5-Nov-2020 ****************************************** %nproc=8 Will use up to 8 processors via shared memory. + %mem=120gb ------------------------------- #p MP5/cc-pvdz pop=full unit=au ------------------------------- @@ -92,7 +93,7 @@ 9/5=5/16,15; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Tue Nov 3 16:53:35 2020, MaxMem= 0 cpu: 0.4 + Leave Link 1 at Thu Nov 5 15:57:22 2020, MaxMem= 16106127360 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) ---------- pyridazine @@ -124,7 +125,7 @@ NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Tue Nov 3 16:53:36 2020, MaxMem= 33554432 cpu: 0.5 + Leave Link 101 at Thu Nov 5 15:57:22 2020, MaxMem= 16106127360 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -183,7 +184,7 @@ 10 1 0 0.000000 -1.264794 2.089532 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2828799 5.9942090 3.0675753 - Leave Link 202 at Tue Nov 3 16:53:37 2020, MaxMem= 33554432 cpu: 0.5 + Leave Link 202 at Thu Nov 5 15:57:22 2020, MaxMem= 16106127360 cpu: 0.1 (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. @@ -206,7 +207,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Tue Nov 3 16:53:38 2020, MaxMem= 33554432 cpu: 0.4 + Leave Link 301 at Thu Nov 5 15:57:22 2020, MaxMem= 16106127360 cpu: 0.3 (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. @@ -214,10 +215,10 @@ One-electron integral symmetry used in STVInt NBasis= 104 RedAO= T EigKep= 7.26D-04 NBF= 38 14 14 38 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 38 14 14 38 - Leave Link 302 at Tue Nov 3 16:53:55 2020, MaxMem= 33554432 cpu: 16.5 + Leave Link 302 at Thu Nov 5 15:57:23 2020, MaxMem= 16106127360 cpu: 1.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Tue Nov 3 16:53:57 2020, MaxMem= 33554432 cpu: 1.8 + Leave Link 303 at Thu Nov 5 15:57:23 2020, MaxMem= 16106127360 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. @@ -259,14 +260,14 @@ (B2) (B2) (B2) The electronic state of the initial guess is 1-A1. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Leave Link 401 at Tue Nov 3 16:54:11 2020, MaxMem= 33554432 cpu: 13.6 + Leave Link 401 at Thu Nov 5 15:57:24 2020, MaxMem= 16106127360 cpu: 1.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=18889410. - IVT= 56822 IEndB= 56822 NGot= 33554432 MDV= 25662599 - LenX= 25662599 LenY= 25650058 + IVT= 56822 IEndB= 56822 NGot= 16106127360 MDV= 16098235527 + LenX= 16098235527 LenY= 16098222986 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. @@ -278,9 +279,9 @@ Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -262.509732582655 + E= -262.509732582656 DIIS: error= 5.33D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -262.509732582655 IErMin= 1 ErrMin= 5.33D-02 + NSaved= 1 IEnMin= 1 EnMin= -262.509732582656 IErMin= 1 ErrMin= 5.33D-02 ErrMax= 5.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-01 BMatP= 8.04D-01 IDIUse=3 WtCom= 4.67D-01 WtEn= 5.33D-01 Coeff-Com: 0.100D+01 @@ -292,9 +293,9 @@ RMSDP=5.36D-03 MaxDP=7.67D-02 OVMax= 1.16D-01 Cycle 2 Pass 1 IDiag 1: - E= -262.650260297354 Delta-E= -0.140527714699 Rises=F Damp=F + E= -262.650260297355 Delta-E= -0.140527714699 Rises=F Damp=F DIIS: error= 1.11D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -262.650260297354 IErMin= 2 ErrMin= 1.11D-02 + NSaved= 2 IEnMin= 2 EnMin= -262.650260297355 IErMin= 2 ErrMin= 1.11D-02 ErrMax= 1.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-02 BMatP= 8.04D-01 IDIUse=3 WtCom= 8.89D-01 WtEn= 1.11D-01 Coeff-Com: 0.149D+00 0.851D+00 @@ -305,9 +306,9 @@ RMSDP=1.50D-03 MaxDP=2.05D-02 DE=-1.41D-01 OVMax= 5.18D-02 Cycle 3 Pass 1 IDiag 1: - E= -262.666076086125 Delta-E= -0.015815788771 Rises=F Damp=F + E= -262.666076086122 Delta-E= -0.015815788767 Rises=F Damp=F DIIS: error= 7.06D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -262.666076086125 IErMin= 3 ErrMin= 7.06D-03 + NSaved= 3 IEnMin= 3 EnMin= -262.666076086122 IErMin= 3 ErrMin= 7.06D-03 ErrMax= 7.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 BMatP= 7.81D-02 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.06D-02 Coeff-Com: -0.126D-01 0.272D+00 0.740D+00 @@ -318,9 +319,9 @@ RMSDP=6.35D-04 MaxDP=9.03D-03 DE=-1.58D-02 OVMax= 2.54D-02 Cycle 4 Pass 1 IDiag 1: - E= -262.669593976250 Delta-E= -0.003517890125 Rises=F Damp=F + E= -262.669593976249 Delta-E= -0.003517890127 Rises=F Damp=F DIIS: error= 1.97D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -262.669593976250 IErMin= 4 ErrMin= 1.97D-03 + NSaved= 4 IEnMin= 4 EnMin= -262.669593976249 IErMin= 4 ErrMin= 1.97D-03 ErrMax= 1.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 1.47D-02 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.97D-02 Coeff-Com: -0.104D-01 0.297D-01 0.240D+00 0.740D+00 @@ -344,9 +345,9 @@ RMSDP=5.37D-05 MaxDP=5.98D-04 DE=-2.65D-04 OVMax= 1.28D-03 Cycle 6 Pass 1 IDiag 1: - E= -262.669871641348 Delta-E= -0.000012786061 Rises=F Damp=F + E= -262.669871641347 Delta-E= -0.000012786061 Rises=F Damp=F DIIS: error= 9.70D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -262.669871641348 IErMin= 6 ErrMin= 9.70D-05 + NSaved= 6 IEnMin= 6 EnMin= -262.669871641347 IErMin= 6 ErrMin= 9.70D-05 ErrMax= 9.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 3.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.513D-03-0.169D-02-0.122D-01-0.435D-01-0.346D-01 0.109D+01 @@ -356,9 +357,9 @@ RMSDP=1.49D-05 MaxDP=1.56D-04 DE=-1.28D-05 OVMax= 5.87D-04 Cycle 7 Pass 1 IDiag 1: - E= -262.669872996121 Delta-E= -0.000001354773 Rises=F Damp=F + E= -262.669872996118 Delta-E= -0.000001354771 Rises=F Damp=F DIIS: error= 4.87D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -262.669872996121 IErMin= 7 ErrMin= 4.87D-05 + NSaved= 7 IEnMin= 7 EnMin= -262.669872996118 IErMin= 7 ErrMin= 4.87D-05 ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 1.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-04 0.756D-03 0.160D-02-0.262D-02-0.415D-01-0.347D-02 @@ -370,9 +371,9 @@ RMSDP=4.93D-06 MaxDP=7.41D-05 DE=-1.35D-06 OVMax= 3.36D-04 Cycle 8 Pass 1 IDiag 1: - E= -262.669873292997 Delta-E= -0.000000296876 Rises=F Damp=F + E= -262.669873292998 Delta-E= -0.000000296881 Rises=F Damp=F DIIS: error= 3.61D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -262.669873292997 IErMin= 8 ErrMin= 3.61D-05 + NSaved= 8 IEnMin= 8 EnMin= -262.669873292998 IErMin= 8 ErrMin= 3.61D-05 ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-08 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-03 0.633D-03 0.441D-02 0.152D-01 0.137D-01-0.397D+00 @@ -384,9 +385,9 @@ RMSDP=4.99D-06 MaxDP=7.75D-05 DE=-2.97D-07 OVMax= 3.38D-04 Cycle 9 Pass 1 IDiag 1: - E= -262.669873434521 Delta-E= -0.000000141524 Rises=F Damp=F + E= -262.669873434520 Delta-E= -0.000000141522 Rises=F Damp=F DIIS: error= 7.78D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -262.669873434521 IErMin= 9 ErrMin= 7.78D-06 + NSaved= 9 IEnMin= 9 EnMin= -262.669873434520 IErMin= 9 ErrMin= 7.78D-06 ErrMax= 7.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-09 BMatP= 7.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.654D-04-0.330D-03-0.173D-02-0.606D-02 0.168D-02 0.148D+00 @@ -398,9 +399,9 @@ RMSDP=1.57D-06 MaxDP=2.29D-05 DE=-1.42D-07 OVMax= 1.06D-04 Cycle 10 Pass 1 IDiag 1: - E= -262.669873445215 Delta-E= -0.000000010694 Rises=F Damp=F + E= -262.669873445218 Delta-E= -0.000000010698 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -262.669873445215 IErMin=10 ErrMin= 1.01D-06 + NSaved=10 IEnMin=10 EnMin= -262.669873445218 IErMin=10 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-10 BMatP= 6.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-04 0.965D-04 0.540D-03 0.146D-02-0.111D-02-0.420D-01 @@ -412,9 +413,9 @@ RMSDP=2.98D-07 MaxDP=4.26D-06 DE=-1.07D-08 OVMax= 1.87D-05 Cycle 11 Pass 1 IDiag 1: - E= -262.669873445634 Delta-E= -0.000000000419 Rises=F Damp=F + E= -262.669873445636 Delta-E= -0.000000000419 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -262.669873445634 IErMin=11 ErrMin= 2.12D-07 + NSaved=11 IEnMin=11 EnMin= -262.669873445636 IErMin=11 ErrMin= 2.12D-07 ErrMax= 2.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 4.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-05 0.538D-05 0.394D-04 0.131D-03 0.262D-03-0.359D-02 @@ -426,7 +427,7 @@ RMSDP=5.99D-08 MaxDP=1.04D-06 DE=-4.19D-10 OVMax= 2.40D-06 Cycle 12 Pass 1 IDiag 1: - E= -262.669873445653 Delta-E= -0.000000000019 Rises=F Damp=F + E= -262.669873445653 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 4.31D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -262.669873445653 IErMin=12 ErrMin= 4.31D-08 ErrMax= 4.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-13 BMatP= 2.38D-11 @@ -437,7 +438,7 @@ Coeff: -0.184D-02-0.103D-01 0.259D-01-0.837D-02-0.243D+00 0.124D+01 Gap= 0.473 Goal= None Shift= 0.000 Gap= 0.473 Goal= None Shift= 0.000 - RMSDP=9.69D-09 MaxDP=1.44D-07 DE=-1.89D-11 OVMax= 4.36D-07 + RMSDP=9.69D-09 MaxDP=1.44D-07 DE=-1.61D-11 OVMax= 4.36D-07 SCF Done: E(UHF) = -262.669873446 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0011 @@ -446,7 +447,7 @@ KE= 2.623847730579D+02 PE=-1.029813881154D+03 EE= 2.964889415650D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Tue Nov 3 16:58:55 2020, MaxMem= 33554432 cpu: 283.1 + Leave Link 502 at Thu Nov 5 15:57:25 2020, MaxMem= 16106127360 cpu: 7.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 @@ -458,18 +459,19 @@ Range of M.O.s used for correlation: 7 104 NBasis= 104 NAE= 21 NBE= 21 NFC= 6 NFV= 0 NROrb= 98 NOA= 15 NOB= 15 NVA= 83 NVB= 83 - Leave Link 801 at Tue Nov 3 16:59:00 2020, MaxMem= 33554432 cpu: 5.5 + Leave Link 801 at Thu Nov 5 15:57:25 2020, MaxMem= 16106127360 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) - Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1. + Open-shell transformation, MDV= 16106127360 ITran=5 ISComp=1. Semi-Direct transformation. - ModeAB= 4 MOrb= 98 LenV= 33095741 + ModeAB= 4 MOrb= 98 LenV= 16105668669 LASXX= 12072271 LTotXX= 12072271 LenRXX= 35604472 LTotAB= 23532201 MaxLAS= 15576561 LenRXY= 0 - NonZer= 47676743 LenScr= 72810496 LnRSAI= 30838444 - LnScr1= 46858240 LExtra= 0 Total= 186111652 + NonZer= 47676743 LenScr= 72089600 LnRSAI= 30838444 + LnScr1= 46858240 LExtra= 0 Total= 185390756 MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 8 JobTyp=1 Pass 1: I= 1 to 98. + (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. @@ -483,7 +485,7 @@ Begin second half transformation for I= 90. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 4 MOrb= 98 LenV= 33095741 + ModeAB= 4 MOrb= 98 LenV= 16105668669 LASXX= 12072271 LTotXX= 12072271 LenRXX= 12072271 LTotAB= 0 MaxLAS= 15576561 LenRXY= 0 NonZer= 24144542 LenScr= 36765696 LnRSAI= 30838444 @@ -491,6 +493,7 @@ MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 8 JobTyp=2 Pass 1: I= 1 to 98. + (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. @@ -512,9 +515,9 @@ E2 = -0.8387405805D+00 EUMP2 = -0.26350861402616D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.26266987345D+03 E(PMP2)= -0.26350861403D+03 - Leave Link 804 at Tue Nov 3 18:00:51 2020, MaxMem= 33554432 cpu: 3709.6 + Leave Link 804 at Thu Nov 5 15:57:34 2020, MaxMem= 16106127360 cpu: 61.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) - CIDS: MDV= 33554432. + CIDS: MDV= 16106127360. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=F. @@ -525,7 +528,7 @@ MP4(D)= -0.23459448D-01 MP4(S)= -0.77144520D-02 MP4(R+Q)= 0.24477376D-01 - Time for triples= 793.63 seconds. + Time for triples= 577.91 seconds. MP4(T)= -0.43953384D-01 E3= -0.18535299D-01 EUMP3= -0.26352714933D+03 E4(DQ)= 0.10179277D-02 UMP4(DQ)= -0.26352613140D+03 @@ -547,18 +550,8508 @@ s+1 to s+5 0.00000 0.00000 -262.669873 s+1 to s+6 0.00000 0.00000 -262.669873 - Leave Link 916 at Tue Nov 3 18:17:43 2020, MaxMem= 33554432 cpu: 1012.1 + Leave Link 916 at Thu Nov 5 15:59:04 2020, MaxMem= 16106127360 cpu: 708.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) - UMP5: MDV= 33554432. + UMP5: MDV=**********. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 MP5 === Saving the triples amplitudes on disk, using 973326060 words of disk space. - Time for triples= 3896.08 seconds. + Time for triples= 3207.61 seconds. Disk space used for TT scratch files : 1929781125 words E5TTaaa = 0.66338190D-05 - Memory failure in Transp: NI= 83 NJ= 23250375 MDV= 33554236. - Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Wed Nov 4 00:21:47 2020. - Job cpu time: 0 days 7 hours 28 minutes 8.8 seconds. - File lengths (MBytes): RWF= 52771 Int= 0 D2E= 0 Chk= 1 Scr= 1 + E5TTaab = -0.14703590D-02 + E5TTabb = -0.14703590D-02 + E5TTbbb = 0.66338190D-05 + E5TT = -0.29274503D-02 + E5TQ2 = 0.11066611D-01 + EQQ2 = -0.69348304D-02 + EMP5QQ(I) = 0.18981921670D-02 + Time for triples= 4533.02 seconds. + EMP5DT = 0.54580403203D-02 + EMP5(ST+TQ(I)) = 0.33793824712D-02 + EMP5DQ = 0.26574422108D-02 + EMP5DD = -0.46941943382D-02 + EMP5SS = -0.16122977554D-02 + EMP5SD = 0.13761714972D-02 + DEMP5 = 0.96670670655D-02 MP5 = -0.26356813217D+03 + Pade Approximates from MP energies + [1,0] = -0.26352756819D+03 + [1,1] = -0.26349791617D+03 + [2,1] = -0.26357225964D+03 + Leave Link 915 at Thu Nov 5 18:25:13 2020, MaxMem= 16106127360 cpu: 66010.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) + (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) + (A2) + Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) + (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) + (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) + (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) + (B1) (B2) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) + (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) + (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) + (B2) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) + (B2) (B2) (B2) + Beta Orbitals: + Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) + (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) + (A2) + Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) + (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) + (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) + (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) + (B1) (B2) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) + (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) + (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) + (B2) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) + (B2) (B2) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -15.61101 -15.61022 -11.28694 -11.28692 -11.27506 + Alpha occ. eigenvalues -- -11.27377 -1.34489 -1.11620 -1.11399 -0.90153 + Alpha occ. eigenvalues -- -0.88646 -0.72981 -0.69685 -0.66603 -0.60023 + Alpha occ. eigenvalues -- -0.58737 -0.57436 -0.47637 -0.40276 -0.40241 + Alpha occ. eigenvalues -- -0.38244 + Alpha virt. eigenvalues -- 0.09082 0.11722 0.17505 0.20815 0.23400 + Alpha virt. eigenvalues -- 0.24561 0.32680 0.37408 0.39699 0.44228 + Alpha virt. eigenvalues -- 0.46959 0.59200 0.60837 0.63212 0.65544 + Alpha virt. eigenvalues -- 0.67670 0.70742 0.71559 0.71566 0.74767 + Alpha virt. eigenvalues -- 0.75879 0.81035 0.82663 0.84774 0.91639 + Alpha virt. eigenvalues -- 0.92924 0.95512 0.96460 1.02732 1.03580 + Alpha virt. eigenvalues -- 1.07831 1.08743 1.11105 1.17379 1.17690 + Alpha virt. eigenvalues -- 1.20570 1.21280 1.24574 1.27792 1.28467 + Alpha virt. eigenvalues -- 1.34715 1.40788 1.42471 1.49223 1.55497 + Alpha virt. eigenvalues -- 1.65050 1.70018 1.73165 1.73568 1.82247 + Alpha virt. eigenvalues -- 1.83826 1.85323 1.87829 1.91199 1.91792 + Alpha virt. eigenvalues -- 1.94021 1.97829 1.97830 2.03823 2.12270 + Alpha virt. eigenvalues -- 2.16690 2.17451 2.18666 2.20313 2.26264 + Alpha virt. eigenvalues -- 2.31734 2.35971 2.38650 2.44709 2.65698 + Alpha virt. eigenvalues -- 2.69594 2.70103 2.70824 2.77948 2.79459 + Alpha virt. eigenvalues -- 2.94553 3.00320 3.00838 3.03059 3.20512 + Alpha virt. eigenvalues -- 3.31100 3.45932 3.91230 + Beta occ. eigenvalues -- -15.61101 -15.61022 -11.28694 -11.28692 -11.27506 + Beta occ. eigenvalues -- -11.27377 -1.34489 -1.11620 -1.11399 -0.90153 + Beta occ. eigenvalues -- -0.88646 -0.72981 -0.69685 -0.66603 -0.60023 + Beta occ. eigenvalues -- -0.58737 -0.57436 -0.47637 -0.40276 -0.40241 + Beta occ. eigenvalues -- -0.38244 + Beta virt. eigenvalues -- 0.09082 0.11722 0.17505 0.20815 0.23400 + Beta virt. eigenvalues -- 0.24561 0.32680 0.37408 0.39699 0.44228 + Beta virt. eigenvalues -- 0.46959 0.59200 0.60837 0.63212 0.65544 + Beta virt. eigenvalues -- 0.67670 0.70742 0.71559 0.71566 0.74767 + Beta virt. eigenvalues -- 0.75879 0.81035 0.82663 0.84774 0.91639 + Beta virt. eigenvalues -- 0.92924 0.95512 0.96460 1.02732 1.03580 + Beta virt. eigenvalues -- 1.07831 1.08743 1.11105 1.17379 1.17690 + Beta virt. eigenvalues -- 1.20570 1.21280 1.24574 1.27792 1.28467 + Beta virt. eigenvalues -- 1.34715 1.40788 1.42471 1.49223 1.55497 + Beta virt. eigenvalues -- 1.65050 1.70018 1.73165 1.73568 1.82247 + Beta virt. eigenvalues -- 1.83826 1.85323 1.87829 1.91199 1.91792 + Beta virt. eigenvalues -- 1.94021 1.97829 1.97830 2.03823 2.12270 + Beta virt. eigenvalues -- 2.16690 2.17451 2.18666 2.20313 2.26264 + Beta virt. eigenvalues -- 2.31734 2.35971 2.38650 2.44709 2.65698 + Beta virt. eigenvalues -- 2.69594 2.70103 2.70824 2.77948 2.79459 + Beta virt. eigenvalues -- 2.94553 3.00320 3.00838 3.03059 3.20512 + Beta virt. eigenvalues -- 3.31100 3.45932 3.91230 + Alpha Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (B2)--O (B2)--O (A1)--O (A1)--O + Eigenvalues -- -15.61101 -15.61022 -11.28694 -11.28692 -11.27506 + 1 1 C 1S 0.00000 0.00004 0.03148 0.03461 0.70419 + 2 2S -0.00008 0.00024 0.00057 0.00035 0.01275 + 3 3S -0.00065 -0.00405 -0.00218 0.00154 -0.00537 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY -0.00008 -0.00005 -0.00004 -0.00013 0.00005 + 6 4PZ 0.00016 0.00004 0.00007 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0.586132 0.000035 -0.005797 -0.000089 + 8 H 0.000035 0.586132 -0.000089 -0.005797 + 9 H -0.005797 -0.000089 0.603129 -0.007906 + 10 H -0.000089 -0.005797 -0.007906 0.603129 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 9 10 + 1 C 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 + 3 C 0.000000 0.000000 0.000000 0.000000 + 4 C 0.000000 0.000000 0.000000 0.000000 + 5 N 0.000000 0.000000 0.000000 0.000000 + 6 N 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 + 9 H 0.000000 0.000000 0.000000 0.000000 + 10 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.042035 0.000000 + 2 C -0.042035 0.000000 + 3 C 0.144680 0.000000 + 4 C 0.144680 0.000000 + 5 N -0.196427 0.000000 + 6 N -0.196427 0.000000 + 7 H 0.050446 0.000000 + 8 H 0.050446 0.000000 + 9 H 0.043336 0.000000 + 10 H 0.043336 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.001300 0.000000 + 2 C 0.001300 0.000000 + 3 C 0.195126 0.000000 + 4 C 0.195126 0.000000 + 5 N -0.196427 0.000000 + 6 N -0.196427 0.000000 + Electronic spatial extent (au): = 413.2154 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 4.2892 Tot= 4.2892 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -36.5876 YY= -29.3445 ZZ= -37.8784 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.9841 YY= 5.2590 ZZ= -3.2749 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 18.3099 XYY= 0.0000 + XXY= 0.0000 XXZ= -2.1935 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 4.8683 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -37.9245 YYYY= -222.0252 ZZZZ= -262.9049 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -52.7605 XXZZ= -51.8497 YYZZ= -86.7786 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.082702930851D+02 E-N=-1.029813880730D+03 KE= 2.623847730579D+02 + Symmetry A1 KE= 1.303567460579D+02 + Symmetry A2 KE= 2.385341689026D+00 + Symmetry B1 KE= 4.633453011304D+00 + Symmetry B2 KE= 1.250092322997D+02 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -15.611013 22.127409 + 2 (B2)--O -15.610220 22.131960 + 3 (B2)--O -11.286942 16.025604 + 4 (A1)--O -11.286917 16.025839 + 5 (A1)--O -11.275063 16.020310 + 6 (B2)--O -11.273771 16.032294 + 7 (A1)--O -1.344893 1.933449 + 8 (B2)--O -1.116195 1.911842 + 9 (A1)--O -1.113991 1.656304 + 10 (B2)--O -0.901529 1.675035 + 11 (A1)--O -0.886463 1.633116 + 12 (A1)--O -0.729806 1.040042 + 13 (A1)--O -0.696848 1.624835 + 14 (B2)--O -0.666034 1.343472 + 15 (B2)--O -0.600228 1.301584 + 16 (A1)--O -0.587366 1.395344 + 17 (B1)--O -0.574364 1.119862 + 18 (A1)--O -0.476365 1.721725 + 19 (B2)--O -0.402758 2.082824 + 20 (B1)--O -0.402408 1.196864 + 21 (A2)--O -0.382436 1.192671 + 22 (A2)--V 0.090819 1.449557 + 23 (B1)--V 0.117221 1.289252 + 24 (A1)--V 0.175054 0.604603 + 25 (B2)--V 0.208146 0.598586 + 26 (A1)--V 0.234003 0.648356 + 27 (B2)--V 0.245608 0.635843 + 28 (A2)--V 0.326804 1.609173 + 29 (B2)--V 0.374080 1.383968 + 30 (A1)--V 0.396990 1.352998 + 31 (A1)--V 0.442281 1.189324 + 32 (B2)--V 0.469585 1.684611 + 33 (B2)--V 0.592003 1.896968 + 34 (A1)--V 0.608370 1.450825 + 35 (A1)--V 0.632118 1.740634 + 36 (B1)--V 0.655443 1.831847 + 37 (B2)--V 0.676700 2.257848 + 38 (A2)--V 0.707422 1.872268 + 39 (B2)--V 0.715589 2.030521 + 40 (A1)--V 0.715663 1.888715 + 41 (B1)--V 0.747666 2.003140 + 42 (A1)--V 0.758788 2.490452 + 43 (B2)--V 0.810348 2.197291 + 44 (A2)--V 0.826634 2.237067 + 45 (A1)--V 0.847739 2.168319 + 46 (A1)--V 0.916386 2.213527 + 47 (B2)--V 0.929243 2.655346 + 48 (B2)--V 0.955119 2.964051 + 49 (A1)--V 0.964605 2.020950 + 50 (B2)--V 1.027322 2.084333 + 51 (B1)--V 1.035796 2.387900 + 52 (B2)--V 1.078315 2.387508 + 53 (B1)--V 1.087429 2.222279 + 54 (A1)--V 1.111048 2.047566 + 55 (A2)--V 1.173793 2.954412 + 56 (B1)--V 1.176898 1.905716 + 57 (A1)--V 1.205697 2.186774 + 58 (B2)--V 1.212805 2.615323 + 59 (A2)--V 1.245738 1.911424 + 60 (B2)--V 1.277917 2.482829 + 61 (A1)--V 1.284671 2.401752 + 62 (B1)--V 1.347146 1.991051 + 63 (B2)--V 1.407885 2.221787 + 64 (A2)--V 1.424710 2.084838 + 65 (B2)--V 1.492233 2.398481 + 66 (A1)--V 1.554972 2.370676 + 67 (A1)--V 1.650500 2.568811 + 68 (B1)--V 1.700180 2.523710 + 69 (A2)--V 1.731648 2.329862 + 70 (A1)--V 1.735685 2.621523 + 71 (B2)--V 1.822474 2.764502 + 72 (A1)--V 1.838262 2.568616 + 73 (B1)--V 1.853232 2.430588 + 74 (A1)--V 1.878291 3.000093 + 75 (B2)--V 1.911994 2.766730 + 76 (A1)--V 1.917923 3.009365 + 77 (B1)--V 1.940214 2.607850 + 78 (A2)--V 1.978286 2.475600 + 79 (B2)--V 1.978305 2.968712 + 80 (B2)--V 2.038229 3.181796 + 81 (A1)--V 2.122702 3.539274 + 82 (A2)--V 2.166900 2.942922 + 83 (A1)--V 2.174506 3.192447 + 84 (B2)--V 2.186665 3.662706 + 85 (B1)--V 2.203133 2.847127 + 86 (B2)--V 2.262644 3.597417 + 87 (B2)--V 2.317336 3.431819 + 88 (A2)--V 2.359713 2.962809 + 89 (A1)--V 2.386499 3.543905 + 90 (B1)--V 2.447088 3.267144 + 91 (A1)--V 2.656982 4.178478 + 92 (B2)--V 2.695939 4.181087 + 93 (A2)--V 2.701033 3.513641 + 94 (A1)--V 2.708241 4.353683 + 95 (B2)--V 2.779481 4.304817 + 96 (A1)--V 2.794595 4.350895 + 97 (A2)--V 2.945535 3.851860 + 98 (B2)--V 3.003203 4.226967 + 99 (A1)--V 3.008383 4.327467 + 100 (B2)--V 3.030593 4.253781 + 101 (A1)--V 3.205119 4.647312 + 102 (B2)--V 3.311002 4.855316 + 103 (B2)--V 3.459323 4.955341 + 104 (B2)--V 3.912297 5.220528 + Orbital energies and kinetic energies (beta): + 1 2 + 1 (A1)--O -15.611013 22.127409 + 2 (B2)--O -15.610220 22.131960 + 3 (B2)--O -11.286942 16.025604 + 4 (A1)--O -11.286917 16.025839 + 5 (A1)--O -11.275063 16.020310 + 6 (B2)--O -11.273771 16.032294 + 7 (A1)--O -1.344893 1.933449 + 8 (B2)--O -1.116195 1.911842 + 9 (A1)--O -1.113991 1.656304 + 10 (B2)--O -0.901529 1.675035 + 11 (A1)--O -0.886463 1.633116 + 12 (A1)--O -0.729806 1.040042 + 13 (A1)--O -0.696848 1.624835 + 14 (B2)--O -0.666034 1.343472 + 15 (B2)--O -0.600228 1.301584 + 16 (A1)--O -0.587366 1.395344 + 17 (B1)--O -0.574364 1.119862 + 18 (A1)--O -0.476365 1.721725 + 19 (B2)--O -0.402758 2.082824 + 20 (B1)--O -0.402408 1.196864 + 21 (A2)--O -0.382436 1.192671 + 22 (A2)--V 0.090819 1.449557 + 23 (B1)--V 0.117221 1.289252 + 24 (A1)--V 0.175054 0.604603 + 25 (B2)--V 0.208146 0.598586 + 26 (A1)--V 0.234003 0.648356 + 27 (B2)--V 0.245608 0.635843 + 28 (A2)--V 0.326804 1.609173 + 29 (B2)--V 0.374080 1.383968 + 30 (A1)--V 0.396990 1.352998 + 31 (A1)--V 0.442281 1.189324 + 32 (B2)--V 0.469585 1.684611 + 33 (B2)--V 0.592003 1.896968 + 34 (A1)--V 0.608370 1.450825 + 35 (A1)--V 0.632118 1.740634 + 36 (B1)--V 0.655443 1.831847 + 37 (B2)--V 0.676700 2.257848 + 38 (A2)--V 0.707422 1.872268 + 39 (B2)--V 0.715589 2.030521 + 40 (A1)--V 0.715663 1.888715 + 41 (B1)--V 0.747666 2.003140 + 42 (A1)--V 0.758788 2.490452 + 43 (B2)--V 0.810348 2.197291 + 44 (A2)--V 0.826634 2.237067 + 45 (A1)--V 0.847739 2.168319 + 46 (A1)--V 0.916386 2.213527 + 47 (B2)--V 0.929243 2.655346 + 48 (B2)--V 0.955119 2.964051 + 49 (A1)--V 0.964605 2.020950 + 50 (B2)--V 1.027322 2.084333 + 51 (B1)--V 1.035796 2.387900 + 52 (B2)--V 1.078315 2.387508 + 53 (B1)--V 1.087429 2.222279 + 54 (A1)--V 1.111048 2.047566 + 55 (A2)--V 1.173793 2.954412 + 56 (B1)--V 1.176898 1.905716 + 57 (A1)--V 1.205697 2.186774 + 58 (B2)--V 1.212805 2.615323 + 59 (A2)--V 1.245738 1.911424 + 60 (B2)--V 1.277917 2.482829 + 61 (A1)--V 1.284671 2.401752 + 62 (B1)--V 1.347146 1.991051 + 63 (B2)--V 1.407885 2.221787 + 64 (A2)--V 1.424710 2.084838 + 65 (B2)--V 1.492233 2.398481 + 66 (A1)--V 1.554972 2.370676 + 67 (A1)--V 1.650500 2.568811 + 68 (B1)--V 1.700180 2.523710 + 69 (A2)--V 1.731648 2.329862 + 70 (A1)--V 1.735685 2.621523 + 71 (B2)--V 1.822474 2.764502 + 72 (A1)--V 1.838262 2.568616 + 73 (B1)--V 1.853232 2.430588 + 74 (A1)--V 1.878291 3.000093 + 75 (B2)--V 1.911994 2.766730 + 76 (A1)--V 1.917923 3.009365 + 77 (B1)--V 1.940214 2.607850 + 78 (A2)--V 1.978286 2.475600 + 79 (B2)--V 1.978305 2.968712 + 80 (B2)--V 2.038229 3.181796 + 81 (A1)--V 2.122702 3.539274 + 82 (A2)--V 2.166900 2.942922 + 83 (A1)--V 2.174506 3.192447 + 84 (B2)--V 2.186665 3.662706 + 85 (B1)--V 2.203133 2.847127 + 86 (B2)--V 2.262644 3.597417 + 87 (B2)--V 2.317336 3.431819 + 88 (A2)--V 2.359713 2.962809 + 89 (A1)--V 2.386499 3.543905 + 90 (B1)--V 2.447088 3.267144 + 91 (A1)--V 2.656982 4.178478 + 92 (B2)--V 2.695939 4.181087 + 93 (A2)--V 2.701033 3.513641 + 94 (A1)--V 2.708241 4.353683 + 95 (B2)--V 2.779481 4.304817 + 96 (A1)--V 2.794595 4.350895 + 97 (A2)--V 2.945535 3.851860 + 98 (B2)--V 3.003203 4.226967 + 99 (A1)--V 3.008383 4.327467 + 100 (B2)--V 3.030593 4.253781 + 101 (A1)--V 3.205119 4.647312 + 102 (B2)--V 3.311002 4.855316 + 103 (B2)--V 3.459323 4.955341 + 104 (B2)--V 3.912297 5.220528 + Total kinetic energy from orbitals= 2.623847730579D+02 + Leave Link 601 at Thu Nov 5 18:25:14 2020, MaxMem= 16106127360 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\UMP5-FC\CC-pVDZ\C4H4N2\LOOS\05-Nov-2020\0\\#p + MP5/cc-pvdz pop=full unit=au\\pyridazine\\0,1\C,0,0.,0.6887286614,-1. + 2253249874\C,0,0.,-0.6887286614,-1.2253249874\C,0,0.,1.3190901193,0.01 + 85921967\C,0,0.,-1.3190901193,0.0185921967\N,0,0.,0.6679711351,1.18061 + 91443\N,0,0.,-0.6679711351,1.1806191443\H,0,0.,2.3961364778,0.10212977 + 78\H,0,0.,-2.3961364778,0.1021297778\H,0,0.,1.2647943627,-2.1377050143 + \H,0,0.,-1.2647943627,-2.1377050143\\Version=ES64L-G09RevD.01\State=1- + A1\HF=-262.6698734\MP2=-263.508614\MP3=-263.5271493\MP4D=-263.5506088\ + MP4DQ=-263.5261314\MP4SDTQ=-263.5777992\MP5=-263.5681322\PUHF=-262.669 + 8734\PMP2-0=-263.508614\PMP3-0=-263.5271493\S2=0.\S2-1=0.\S2A=0.\RMSD= + 9.687e-09\PG=C02V [SGV(C4H4N2)]\\@ + + + EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. + Job cpu time: 0 days 18 hours 33 minutes 16.4 seconds. + File lengths (MBytes): RWF= 73721 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Nov 5 18:25:14 2020. diff --git a/output/MP5/pyridine_MP5.inp b/output/MP5/pyridine_MP5.inp index 8adc90f..c0c3a2b 100644 --- a/output/MP5/pyridine_MP5.inp +++ b/output/MP5/pyridine_MP5.inp @@ -1,4 +1,5 @@ %nproc=8 +%mem=120gb #p MP5/cc-pvdz pop=full unit=au pyridine diff --git a/output/MP5/pyridine_MP5.out b/output/MP5/pyridine_MP5.out index 2dea71b..3b4bee9 100644 --- a/output/MP5/pyridine_MP5.out +++ b/output/MP5/pyridine_MP5.out @@ -2,8 +2,8 @@ Input=pyridine_MP5.inp Output=pyridine_MP5.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145062/Gau-6504.inp" -scrdir="/mnt/beegfs/tmpdir/1145062/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6505. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145422/Gau-18305.inp" -scrdir="/mnt/beegfs/tmpdir/1145422/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 18306. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,10 +76,11 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 3-Nov-2020 + 5-Nov-2020 ****************************************** %nproc=8 Will use up to 8 processors via shared memory. + %mem=120gb ------------------------------- #p MP5/cc-pvdz pop=full unit=au ------------------------------- @@ -92,7 +93,7 @@ 9/5=5/16,15; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Tue Nov 3 16:53:30 2020, MaxMem= 0 cpu: 0.3 + Leave Link 1 at Thu Nov 5 15:57:59 2020, MaxMem= 16106127360 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -------- pyridine @@ -134,7 +135,7 @@ NQMom= 0.0000000 NMagM= 2.7928460 AtZNuc= 1.0000000 - Leave Link 101 at Tue Nov 3 16:53:31 2020, MaxMem= 33554432 cpu: 0.4 + Leave Link 101 at Thu Nov 5 15:57:59 2020, MaxMem= 16106127360 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -199,7 +200,7 @@ 11 1 0 0.000000 -2.053520 1.299711 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0780465 5.8379033 2.9777775 - Leave Link 202 at Tue Nov 3 16:53:32 2020, MaxMem= 33554432 cpu: 0.5 + Leave Link 202 at Thu Nov 5 15:58:00 2020, MaxMem= 16106127360 cpu: 0.1 (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. @@ -222,7 +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 Nov 3 16:53:32 2020, MaxMem= 33554432 cpu: 0.3 + Leave Link 301 at Thu Nov 5 15:58:00 2020, MaxMem= 16106127360 cpu: 0.3 (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. @@ -230,10 +231,10 @@ One-electron integral symmetry used in STVInt NBasis= 109 RedAO= T EigKep= 9.27D-04 NBF= 45 12 17 35 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 17 35 - Leave Link 302 at Tue Nov 3 16:53:48 2020, MaxMem= 33554432 cpu: 16.0 + Leave Link 302 at Thu Nov 5 15:58:00 2020, MaxMem= 16106127360 cpu: 1.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Tue Nov 3 16:53:50 2020, MaxMem= 33554432 cpu: 1.7 + Leave Link 303 at Thu Nov 5 15:58:01 2020, MaxMem= 16106127360 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. @@ -275,14 +276,14 @@ (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Leave Link 401 at Tue Nov 3 16:54:04 2020, MaxMem= 33554432 cpu: 13.7 + Leave Link 401 at Thu Nov 5 15:58:01 2020, MaxMem= 16106127360 cpu: 1.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=22777050. - IVT= 60291 IEndB= 60291 NGot= 33554432 MDV= 24021451 - LenX= 24021451 LenY= 24007785 + IVT= 60291 IEndB= 60291 NGot= 16106127360 MDV= 16096594379 + LenX= 16096594379 LenY= 16096580713 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. @@ -308,9 +309,9 @@ RMSDP=5.87D-03 MaxDP=8.71D-02 OVMax= 1.23D-01 Cycle 2 Pass 1 IDiag 1: - E= -246.692482748205 Delta-E= -0.173478987061 Rises=F Damp=F + E= -246.692482748203 Delta-E= -0.173478987059 Rises=F Damp=F DIIS: error= 1.36D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -246.692482748205 IErMin= 2 ErrMin= 1.36D-02 + NSaved= 2 IEnMin= 2 EnMin= -246.692482748203 IErMin= 2 ErrMin= 1.36D-02 ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-02 BMatP= 8.94D-01 IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 Coeff-Com: 0.171D+00 0.829D+00 @@ -321,9 +322,9 @@ RMSDP=1.52D-03 MaxDP=2.06D-02 DE=-1.73D-01 OVMax= 3.87D-02 Cycle 3 Pass 1 IDiag 1: - E= -246.713502274048 Delta-E= -0.021019525843 Rises=F Damp=F + E= -246.713502274050 Delta-E= -0.021019525847 Rises=F Damp=F DIIS: error= 3.38D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -246.713502274048 IErMin= 3 ErrMin= 3.38D-03 + NSaved= 3 IEnMin= 3 EnMin= -246.713502274050 IErMin= 3 ErrMin= 3.38D-03 ErrMax= 3.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-03 BMatP= 9.08D-02 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.38D-02 Coeff-Com: -0.198D-01 0.161D+00 0.859D+00 @@ -334,9 +335,9 @@ RMSDP=3.47D-04 MaxDP=6.19D-03 DE=-2.10D-02 OVMax= 1.12D-02 Cycle 4 Pass 1 IDiag 1: - E= -246.715095807515 Delta-E= -0.001593533467 Rises=F Damp=F + E= -246.715095807514 Delta-E= -0.001593533464 Rises=F Damp=F DIIS: error= 9.01D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -246.715095807515 IErMin= 4 ErrMin= 9.01D-04 + NSaved= 4 IEnMin= 4 EnMin= -246.715095807514 IErMin= 4 ErrMin= 9.01D-04 ErrMax= 9.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-04 BMatP= 6.24D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.01D-03 Coeff-Com: -0.722D-02 0.884D-02 0.156D+00 0.843D+00 @@ -347,9 +348,9 @@ RMSDP=1.03D-04 MaxDP=1.98D-03 DE=-1.59D-03 OVMax= 4.15D-03 Cycle 5 Pass 1 IDiag 1: - E= -246.715167647144 Delta-E= -0.000071839629 Rises=F Damp=F + E= -246.715167647141 Delta-E= -0.000071839627 Rises=F Damp=F DIIS: error= 5.22D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -246.715167647144 IErMin= 5 ErrMin= 5.22D-04 + NSaved= 5 IEnMin= 5 EnMin= -246.715167647141 IErMin= 5 ErrMin= 5.22D-04 ErrMax= 5.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-05 BMatP= 2.65D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.22D-03 Coeff-Com: -0.108D-03-0.144D-01-0.463D-01 0.247D+00 0.814D+00 @@ -360,7 +361,7 @@ RMSDP=4.53D-05 MaxDP=7.43D-04 DE=-7.18D-05 OVMax= 1.72D-03 Cycle 6 Pass 1 IDiag 1: - E= -246.715182824042 Delta-E= -0.000015176898 Rises=F Damp=F + E= -246.715182824042 Delta-E= -0.000015176901 Rises=F Damp=F DIIS: error= 7.26D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -246.715182824042 IErMin= 6 ErrMin= 7.26D-05 ErrMax= 7.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 4.70D-05 @@ -372,9 +373,9 @@ RMSDP=1.38D-05 MaxDP=2.08D-04 DE=-1.52D-05 OVMax= 5.80D-04 Cycle 7 Pass 1 IDiag 1: - E= -246.715184234289 Delta-E= -0.000001410247 Rises=F Damp=F + E= -246.715184234287 Delta-E= -0.000001410245 Rises=F Damp=F DIIS: error= 4.18D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -246.715184234289 IErMin= 7 ErrMin= 4.18D-05 + NSaved= 7 IEnMin= 7 EnMin= -246.715184234287 IErMin= 7 ErrMin= 4.18D-05 ErrMax= 4.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-07 BMatP= 2.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-04 0.673D-03 0.120D-02-0.128D-01-0.309D-01 0.160D-01 @@ -386,7 +387,7 @@ RMSDP=4.73D-06 MaxDP=8.98D-05 DE=-1.41D-06 OVMax= 3.05D-04 Cycle 8 Pass 1 IDiag 1: - E= -246.715184531435 Delta-E= -0.000000297146 Rises=F Damp=F + E= -246.715184531435 Delta-E= -0.000000297147 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -246.715184531435 IErMin= 8 ErrMin= 2.57D-05 ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 3.17D-07 @@ -400,9 +401,9 @@ RMSDP=5.20D-06 MaxDP=1.13D-04 DE=-2.97D-07 OVMax= 3.17D-04 Cycle 9 Pass 1 IDiag 1: - E= -246.715184694226 Delta-E= -0.000000162791 Rises=F Damp=F + E= -246.715184694227 Delta-E= -0.000000162792 Rises=F Damp=F DIIS: error= 7.51D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -246.715184694226 IErMin= 9 ErrMin= 7.51D-06 + NSaved= 9 IEnMin= 9 EnMin= -246.715184694227 IErMin= 9 ErrMin= 7.51D-06 ErrMax= 7.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-09 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.919D-04-0.359D-03-0.283D-02-0.116D-01 0.923D-02 0.187D+00 @@ -428,9 +429,9 @@ RMSDP=2.37D-07 MaxDP=5.88D-06 DE=-1.22D-08 OVMax= 8.81D-06 Cycle 11 Pass 1 IDiag 1: - E= -246.715184706817 Delta-E= -0.000000000373 Rises=F Damp=F + E= -246.715184706819 Delta-E= -0.000000000375 Rises=F Damp=F DIIS: error= 4.61D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -246.715184706817 IErMin=11 ErrMin= 4.61D-07 + NSaved=11 IEnMin=11 EnMin= -246.715184706819 IErMin=11 ErrMin= 4.61D-07 ErrMax= 4.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-11 BMatP= 5.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-04 0.534D-04 0.423D-03 0.162D-02-0.121D-02-0.286D-01 @@ -439,12 +440,12 @@ Coeff: 0.127D-01 0.990D-01-0.271D+00 0.178D+00 0.101D+01 Gap= 0.463 Goal= None Shift= 0.000 Gap= 0.463 Goal= None Shift= 0.000 - RMSDP=1.18D-07 MaxDP=3.12D-06 DE=-3.73D-10 OVMax= 6.57D-06 + RMSDP=1.18D-07 MaxDP=3.12D-06 DE=-3.75D-10 OVMax= 6.57D-06 Cycle 12 Pass 1 IDiag 1: - E= -246.715184706876 Delta-E= -0.000000000059 Rises=F Damp=F + E= -246.715184706879 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 8.79D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -246.715184706876 IErMin=12 ErrMin= 8.79D-08 + NSaved=12 IEnMin=12 EnMin= -246.715184706879 IErMin=12 ErrMin= 8.79D-08 ErrMax= 8.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-12 BMatP= 8.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-05-0.131D-04-0.103D-03-0.386D-03 0.381D-03 0.682D-02 @@ -453,12 +454,12 @@ Coeff: -0.394D-02-0.253D-01 0.815D-01-0.150D+00-0.129D+00 0.122D+01 Gap= 0.463 Goal= None Shift= 0.000 Gap= 0.463 Goal= None Shift= 0.000 - RMSDP=2.04D-08 MaxDP=3.26D-07 DE=-5.95D-11 OVMax= 6.01D-07 + RMSDP=2.04D-08 MaxDP=3.26D-07 DE=-6.04D-11 OVMax= 6.01D-07 Cycle 13 Pass 1 IDiag 1: - E= -246.715184706878 Delta-E= -0.000000000001 Rises=F Damp=F + E= -246.715184706876 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 1.07D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -246.715184706878 IErMin=13 ErrMin= 1.07D-08 + NSaved=13 IEnMin=12 EnMin= -246.715184706879 IErMin=13 ErrMin= 1.07D-08 ErrMax= 1.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-14 BMatP= 3.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-06 0.527D-06 0.502D-05 0.138D-04-0.310D-04-0.272D-03 @@ -469,7 +470,7 @@ Coeff: 0.122D+01 Gap= 0.463 Goal= None Shift= 0.000 Gap= 0.463 Goal= None Shift= 0.000 - RMSDP=3.52D-09 MaxDP=7.43D-08 DE=-1.42D-12 OVMax= 8.38D-08 + RMSDP=3.52D-09 MaxDP=7.43D-08 DE= 2.73D-12 OVMax= 8.38D-08 SCF Done: E(UHF) = -246.715184707 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0009 @@ -478,7 +479,7 @@ KE= 2.464834063967D+02 PE=-9.882484914200D+02 EE= 2.885279229645D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Tue Nov 3 16:59:08 2020, MaxMem= 33554432 cpu: 302.8 + Leave Link 502 at Thu Nov 5 15:58:03 2020, MaxMem= 16106127360 cpu: 10.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 @@ -490,18 +491,19 @@ Range of M.O.s used for correlation: 7 109 NBasis= 109 NAE= 21 NBE= 21 NFC= 6 NFV= 0 NROrb= 103 NOA= 15 NOB= 15 NVA= 88 NVB= 88 - Leave Link 801 at Tue Nov 3 16:59:14 2020, MaxMem= 33554432 cpu: 5.6 + Leave Link 801 at Thu Nov 5 15:58:03 2020, MaxMem= 16106127360 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) - Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1. + Open-shell transformation, MDV= 16106127360 ITran=5 ISComp=1. Semi-Direct transformation. - ModeAB= 4 MOrb= 103 LenV= 33061025 + ModeAB= 4 MOrb= 103 LenV= 16105633953 LASXX= 14670171 LTotXX= 14670171 LenRXX= 43356907 LTotAB= 28686736 MaxLAS= 20379580 LenRXY= 0 - NonZer= 58027078 LenScr= 88080384 LnRSAI= 40367245 - LnScr1= 61603840 LExtra= 0 Total= 233408376 + NonZer= 58027078 LenScr= 87556096 LnRSAI= 40367245 + LnScr1= 60948480 LExtra= 0 Total= 232228728 MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 8 JobTyp=1 Pass 1: I= 1 to 103. + (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. @@ -516,14 +518,15 @@ Begin second half transformation for I= 100. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 4 MOrb= 103 LenV= 33061025 + ModeAB= 4 MOrb= 103 LenV= 16105633953 LASXX= 14670171 LTotXX= 14670171 LenRXX= 14670171 LTotAB= 0 MaxLAS= 20379580 LenRXY= 0 NonZer= 29340342 LenScr= 44695552 LnRSAI= 40367245 - LnScr1= 61603840 LExtra= 0 Total= 161336808 + LnScr1= 60948480 LExtra= 0 Total= 160681448 MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 8 JobTyp=2 Pass 1: I= 1 to 103. + (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. @@ -546,9 +549,9 @@ E2 = -0.8074718266D+00 EUMP2 = -0.24752265653344D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.24671518471D+03 E(PMP2)= -0.24752265653D+03 - Leave Link 804 at Tue Nov 3 18:06:40 2020, MaxMem= 33554432 cpu: 4045.9 + Leave Link 804 at Thu Nov 5 15:58:13 2020, MaxMem= 16106127360 cpu: 76.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) - CIDS: MDV= 33554432. + CIDS: MDV= 16106127360. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=F. @@ -559,7 +562,7 @@ MP4(D)= -0.21411591D-01 MP4(S)= -0.67581571D-02 MP4(R+Q)= 0.22705955D-01 - Time for triples= 900.22 seconds. + Time for triples= 653.06 seconds. MP4(T)= -0.40424463D-01 E3= -0.26563513D-01 EUMP3= -0.24754922005D+03 E4(DQ)= 0.12943632D-02 UMP4(DQ)= -0.24754792568D+03 @@ -581,18 +584,9297 @@ s+1 to s+5 0.00000 0.00000 -246.715185 s+1 to s+6 0.00000 0.00000 -246.715185 - Leave Link 916 at Tue Nov 3 18:25:13 2020, MaxMem= 33554432 cpu: 1112.6 + Leave Link 916 at Thu Nov 5 15:59:54 2020, MaxMem= 16106127360 cpu: 793.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) - UMP5: MDV= 33554432. + UMP5: MDV=**********. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 MP5 === Saving the triples amplitudes on disk, using 1160981360 words of disk space. - Time for triples= 4217.22 seconds. + Time for triples= 3399.18 seconds. Disk space used for TT scratch files : 2299968000 words E5TTaaa = -0.51743421D-05 - Memory failure in Transp: NI= 88 NJ= 26136000 MDV= 33554226. - Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Wed Nov 4 02:04:47 2020. - Job cpu time: 0 days 9 hours 11 minutes 15.3 seconds. - File lengths (MBytes): RWF= 62950 Int= 0 D2E= 0 Chk= 1 Scr= 1 + E5TTaab = -0.14556021D-02 + E5TTabb = -0.14556021D-02 + E5TTbbb = -0.51743421D-05 + E5TT = -0.29215528D-02 + E5TQ2 = 0.97890491D-02 + EQQ2 = -0.58140914D-02 + EMP5QQ(I) = 0.18687849513D-02 + Time for triples= 4052.30 seconds. + EMP5DT = 0.38145322043D-02 + EMP5(ST+TQ(I)) = 0.28461753753D-02 + EMP5DQ = 0.28087219839D-02 + EMP5DD = -0.48454155911D-02 + EMP5SS = -0.14514240271D-02 + EMP5SD = 0.95376972205D-03 + DEMP5 = 0.70485494881D-02 MP5 = -0.24758805975D+03 + Pade Approximates from MP energies + [1,0] = -0.24755012364D+03 + [1,1] = -0.24748614271D+03 + [2,1] = -0.24759142276D+03 + Leave Link 915 at Thu Nov 5 18:50:00 2020, MaxMem= 16106127360 cpu: 76966.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) + (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) + (A2) + Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) + (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) + (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) + (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) + (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) + (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) + (B1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) + (A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) + (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) + Beta Orbitals: + Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) + (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) + (A2) + Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) + (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) + (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) + (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) + (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) + (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) + (B1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) + (A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) + (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -15.56578 -11.27652 -11.27651 -11.26189 -11.24422 + Alpha occ. eigenvalues -- -11.24417 -1.25702 -1.08942 -1.03313 -0.85743 + Alpha occ. eigenvalues -- -0.85449 -0.71941 -0.65771 -0.65177 -0.59580 + Alpha occ. eigenvalues -- -0.57394 -0.53841 -0.51673 -0.41437 -0.38059 + Alpha occ. eigenvalues -- -0.34533 + Alpha virt. eigenvalues -- 0.11721 0.13162 0.18316 0.21462 0.22924 + Alpha virt. eigenvalues -- 0.25352 0.26092 0.34171 0.38308 0.43561 + Alpha virt. eigenvalues -- 0.46716 0.47308 0.55242 0.57645 0.63740 + Alpha virt. eigenvalues -- 0.66677 0.68756 0.71819 0.72450 0.72704 + Alpha virt. eigenvalues -- 0.73077 0.73368 0.78997 0.80621 0.81367 + Alpha virt. eigenvalues -- 0.84853 0.85077 0.87826 0.94507 0.96946 + Alpha virt. eigenvalues -- 0.99233 1.05752 1.08512 1.08741 1.13954 + Alpha virt. eigenvalues -- 1.16194 1.16739 1.19376 1.21619 1.22472 + Alpha virt. eigenvalues -- 1.24567 1.27507 1.31457 1.34709 1.37207 + Alpha virt. eigenvalues -- 1.43832 1.49972 1.50933 1.56188 1.74368 + Alpha virt. eigenvalues -- 1.74711 1.74822 1.76940 1.84412 1.84550 + Alpha virt. eigenvalues -- 1.88947 1.89999 1.91163 1.92276 1.96997 + Alpha virt. eigenvalues -- 1.99406 2.02176 2.02617 2.06663 2.13164 + Alpha virt. eigenvalues -- 2.16326 2.17636 2.22261 2.23627 2.27421 + Alpha virt. eigenvalues -- 2.27565 2.29470 2.36215 2.42896 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0.02164 0.00000 + 55 6D+2 0.01385 0.00692 0.00692 0.00000 + 56 6D-2 0.01285 0.00642 0.00642 0.00000 + 57 5 C 1S 1.99859 0.99930 0.99930 0.00000 + 58 2S 0.67990 0.33995 0.33995 0.00000 + 59 3S 0.36274 0.18137 0.18137 0.00000 + 60 4PX 0.50157 0.25079 0.25079 0.00000 + 61 4PY 0.71834 0.35917 0.35917 0.00000 + 62 4PZ 0.75110 0.37555 0.37555 0.00000 + 63 5PX 0.39612 0.19806 0.19806 0.00000 + 64 5PY 0.16557 0.08278 0.08278 0.00000 + 65 5PZ 0.12581 0.06290 0.06290 0.00000 + 66 6D 0 0.02865 0.01433 0.01433 0.00000 + 67 6D+1 0.01520 0.00760 0.00760 0.00000 + 68 6D-1 0.04327 0.02164 0.02164 0.00000 + 69 6D+2 0.01385 0.00692 0.00692 0.00000 + 70 6D-2 0.01285 0.00642 0.00642 0.00000 + 71 6 N 1S 1.99897 0.99948 0.99948 0.00000 + 72 2S 0.77811 0.38905 0.38905 0.00000 + 73 3S 0.78272 0.39136 0.39136 0.00000 + 74 4PX 0.59747 0.29873 0.29873 0.00000 + 75 4PY 0.73934 0.36967 0.36967 0.00000 + 76 4PZ 0.95549 0.47774 0.47774 0.00000 + 77 5PX 0.51490 0.25745 0.25745 0.00000 + 78 5PY 0.29730 0.14865 0.14865 0.00000 + 79 5PZ 0.64294 0.32147 0.32147 0.00000 + 80 6D 0 0.00545 0.00272 0.00272 0.00000 + 81 6D+1 0.00677 0.00339 0.00339 0.00000 + 82 6D-1 0.02021 0.01010 0.01010 0.00000 + 83 6D+2 0.00709 0.00354 0.00354 0.00000 + 84 6D-2 0.00724 0.00362 0.00362 0.00000 + 85 7 H 1S 0.76110 0.38055 0.38055 0.00000 + 86 2S 0.17209 0.08605 0.08605 0.00000 + 87 3PX 0.00517 0.00259 0.00259 0.00000 + 88 3PY 0.00398 0.00199 0.00199 0.00000 + 89 3PZ 0.02272 0.01136 0.01136 0.00000 + 90 8 H 1S 0.76005 0.38003 0.38003 0.00000 + 91 2S 0.17973 0.08986 0.08986 0.00000 + 92 3PX 0.00597 0.00298 0.00298 0.00000 + 93 3PY 0.01843 0.00922 0.00922 0.00000 + 94 3PZ 0.00783 0.00391 0.00391 0.00000 + 95 9 H 1S 0.76005 0.38003 0.38003 0.00000 + 96 2S 0.17973 0.08986 0.08986 0.00000 + 97 3PX 0.00597 0.00298 0.00298 0.00000 + 98 3PY 0.01843 0.00922 0.00922 0.00000 + 99 3PZ 0.00783 0.00391 0.00391 0.00000 + 100 10 H 1S 0.76547 0.38274 0.38274 0.00000 + 101 2S 0.16422 0.08211 0.08211 0.00000 + 102 3PX 0.00490 0.00245 0.00245 0.00000 + 103 3PY 0.01665 0.00832 0.00832 0.00000 + 104 3PZ 0.00941 0.00470 0.00470 0.00000 + 105 11 H 1S 0.76547 0.38274 0.38274 0.00000 + 106 2S 0.16422 0.08211 0.08211 0.00000 + 107 3PX 0.00490 0.00245 0.00245 0.00000 + 108 3PY 0.01665 0.00832 0.00832 0.00000 + 109 3PZ 0.00941 0.00470 0.00470 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.630955 0.546385 0.546385 -0.060578 -0.060578 -0.034881 + 2 C 0.546385 4.818850 -0.044916 0.544735 -0.030540 -0.047120 + 3 C 0.546385 -0.044916 4.818850 -0.030540 0.544735 -0.047120 + 4 C -0.060578 0.544735 -0.030540 4.517149 -0.109710 0.544988 + 5 C -0.060578 -0.030540 0.544735 -0.109710 4.517149 0.544988 + 6 N -0.034881 -0.047120 -0.047120 0.544988 0.544988 6.431619 + 7 H 0.429407 -0.037038 -0.037038 0.005213 0.005213 -0.000737 + 8 H -0.033813 0.416613 0.006118 -0.029208 -0.000182 0.004488 + 9 H -0.033813 0.006118 0.416613 -0.000182 -0.029208 0.004488 + 10 H 0.004426 -0.047983 -0.000026 0.428391 0.003313 -0.023362 + 11 H 0.004426 -0.000026 -0.047983 0.003313 0.428391 -0.023362 + 7 8 9 10 11 + 1 C 0.429407 -0.033813 -0.033813 0.004426 0.004426 + 2 C -0.037038 0.416613 0.006118 -0.047983 -0.000026 + 3 C -0.037038 0.006118 0.416613 -0.000026 -0.047983 + 4 C 0.005213 -0.029208 -0.000182 0.428391 0.003313 + 5 C 0.005213 -0.000182 -0.029208 0.003313 0.428391 + 6 N -0.000737 0.004488 0.004488 -0.023362 -0.023362 + 7 H 0.617134 -0.008380 -0.008380 -0.000163 -0.000163 + 8 H -0.008380 0.622279 -0.000110 -0.005851 0.000056 + 9 H -0.008380 -0.000110 0.622279 0.000056 -0.005851 + 10 H -0.000163 -0.005851 0.000056 0.602181 -0.000335 + 11 H -0.000163 0.000056 -0.005851 -0.000335 0.602181 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 9 10 11 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.061676 0.000000 + 2 C -0.125079 0.000000 + 3 C -0.125079 0.000000 + 4 C 0.186428 0.000000 + 5 C 0.186428 0.000000 + 6 N -0.353991 0.000000 + 7 H 0.034935 0.000000 + 8 H 0.027990 0.000000 + 9 H 0.027990 0.000000 + 10 H 0.039350 0.000000 + 11 H 0.039350 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.096611 0.000000 + 2 C -0.097089 0.000000 + 3 C -0.097089 0.000000 + 4 C 0.225779 0.000000 + 5 C 0.225779 0.000000 + 6 N -0.353991 0.000000 + Electronic spatial extent (au): = 433.1170 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.2087 Tot= 2.2087 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -38.2959 YY= -29.2409 ZZ= -36.1272 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -3.7412 YY= 5.3138 ZZ= -1.5726 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -14.7621 XYY= 0.0000 + XXY= 0.0000 XXZ= 1.7022 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 2.8062 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -41.6390 YYYY= -247.3173 ZZZZ= -278.0620 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -58.1172 XXZZ= -55.9251 YYZZ= -79.1909 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.065219773519D+02 E-N=-9.882484915118D+02 KE= 2.464834063967D+02 + Symmetry A1 KE= 1.612569811794D+02 + Symmetry A2 KE= 2.103829958171D+00 + Symmetry B1 KE= 4.375034697179D+00 + Symmetry B2 KE= 7.874756056200D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -15.565782 22.126581 + 2 (B2)--O -11.276524 16.027591 + 3 (A1)--O -11.276508 16.026254 + 4 (A1)--O -11.261886 16.025910 + 5 (B2)--O -11.244217 16.025859 + 6 (A1)--O -11.244168 16.026416 + 7 (A1)--O -1.257017 1.802908 + 8 (A1)--O -1.089422 1.670734 + 9 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+ 58 (A2)--V 1.167385 1.848758 + 59 (B2)--V 1.193760 1.953322 + 60 (A1)--V 1.216191 2.058316 + 61 (B2)--V 1.224723 2.559750 + 62 (A2)--V 1.245673 1.866274 + 63 (B1)--V 1.275071 1.897530 + 64 (A1)--V 1.314573 2.477482 + 65 (B2)--V 1.347091 2.150334 + 66 (A2)--V 1.372072 2.008369 + 67 (B1)--V 1.438320 2.115712 + 68 (A1)--V 1.499717 2.217105 + 69 (A1)--V 1.509335 2.293065 + 70 (B2)--V 1.561880 2.295634 + 71 (B1)--V 1.743680 2.296251 + 72 (A1)--V 1.747109 2.570327 + 73 (B2)--V 1.748219 2.627476 + 74 (A2)--V 1.769399 2.420311 + 75 (A1)--V 1.844121 2.756424 + 76 (B2)--V 1.845502 2.624384 + 77 (B1)--V 1.889475 2.359689 + 78 (A1)--V 1.899988 2.557620 + 79 (B2)--V 1.911626 2.847169 + 80 (A1)--V 1.922759 2.901365 + 81 (A2)--V 1.969969 2.427545 + 82 (B1)--V 1.994062 2.547341 + 83 (B2)--V 2.021763 2.928065 + 84 (A1)--V 2.026169 3.163107 + 85 (B1)--V 2.066632 2.794071 + 86 (B2)--V 2.131640 3.179429 + 87 (B2)--V 2.163262 3.529688 + 88 (A1)--V 2.176359 3.769120 + 89 (A2)--V 2.222606 2.970070 + 90 (A1)--V 2.236268 3.618739 + 91 (B2)--V 2.274206 3.242125 + 92 (A2)--V 2.275649 2.788426 + 93 (A1)--V 2.294698 3.334831 + 94 (B1)--V 2.362154 2.966845 + 95 (B2)--V 2.428960 3.584656 + 96 (A1)--V 2.541839 3.919758 + 97 (B1)--V 2.649348 3.393054 + 98 (A1)--V 2.733609 4.351385 + 99 (B2)--V 2.774092 4.329529 + 100 (A2)--V 2.790759 3.616727 + 101 (A1)--V 2.805194 4.220791 + 102 (B2)--V 2.822160 4.347214 + 103 (A1)--V 2.911206 4.194457 + 104 (B2)--V 3.051542 4.263389 + 105 (A1)--V 3.094145 4.343031 + 106 (B2)--V 3.219946 4.774772 + 107 (A1)--V 3.272319 4.650095 + 108 (B2)--V 3.302832 4.806752 + 109 (A1)--V 3.912625 5.190541 + Total kinetic energy from orbitals= 2.464834063967D+02 + Leave Link 601 at Thu Nov 5 18:50:01 2020, MaxMem= 16106127360 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\UMP5-FC\CC-pVDZ\C5H5N1\LOOS\05-Nov-2020\0\\#p + MP5/cc-pvdz pop=full unit=au\\pyridine\\0,1\C,0,0.,0.,-1.4099986996\C + ,0,0.,1.1932680671,-0.698883752\C,0,0.,-1.1932680671,-0.698883752\C,0, + 0.,1.1398402671,0.6914739111\C,0,0.,-1.1398402671,0.6914739111\N,0,0., + 0.,1.3905662171\H,0,0.,0.,-2.4905276368\H,0,0.,2.1472344587,-1.2045419 + 6\H,0,0.,-2.1472344587,-1.20454196\H,0,0.,2.0535202019,1.2718328694\H, + 0,0.,-2.0535202019,1.2718328694\\Version=ES64L-G09RevD.01\State=1-A1\H + F=-246.7151847\MP2=-247.5226565\MP3=-247.54922\MP4D=-247.5706316\MP4DQ + =-247.5479257\MP4SDTQ=-247.5951083\MP5=-247.5880598\PUHF=-246.7151847\ + PMP2-0=-247.5226565\PMP3-0=-247.54922\S2=0.\S2-1=0.\S2A=0.\RMSD=3.517e + -09\PG=C02V [C2(H1C1N1),SGV(C4H4)]\\@ + + + HEAVEN'S NET CASTS WIDE. + THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. + + -- LAO-TSU + Job cpu time: 0 days 21 hours 37 minutes 35.7 seconds. + File lengths (MBytes): RWF= 87873 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Nov 5 18:50:01 2020. diff --git a/output/MP5/pyrimidine_MP5.inp b/output/MP5/pyrimidine_MP5.inp index 3210bfd..644865f 100644 --- a/output/MP5/pyrimidine_MP5.inp +++ b/output/MP5/pyrimidine_MP5.inp @@ -1,4 +1,5 @@ %nproc=8 +%mem=120gb #p MP5/cc-pvdz pop=full unit=au pyrimidine diff --git a/output/MP5/pyrimidine_MP5.out b/output/MP5/pyrimidine_MP5.out index 2e5949c..ed993a5 100644 --- a/output/MP5/pyrimidine_MP5.out +++ b/output/MP5/pyrimidine_MP5.out @@ -2,8 +2,8 @@ Input=pyrimidine_MP5.inp Output=pyrimidine_MP5.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145064/Gau-5208.inp" -scrdir="/mnt/beegfs/tmpdir/1145064/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5209. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145462/Gau-21445.inp" -scrdir="/mnt/beegfs/tmpdir/1145462/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 21446. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,10 +76,11 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 3-Nov-2020 + 5-Nov-2020 ****************************************** %nproc=8 Will use up to 8 processors via shared memory. + %mem=120gb ------------------------------- #p MP5/cc-pvdz pop=full unit=au ------------------------------- @@ -92,7 +93,7 @@ 9/5=5/16,15; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Tue Nov 3 16:53:41 2020, MaxMem= 0 cpu: 0.3 + Leave Link 1 at Thu Nov 5 20:37:56 2020, MaxMem= 16106127360 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) ---------- pyrimidine @@ -124,7 +125,7 @@ NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Tue Nov 3 16:53:42 2020, MaxMem= 33554432 cpu: 0.4 + Leave Link 101 at Thu Nov 5 20:37:56 2020, MaxMem= 16106127360 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -183,7 +184,7 @@ 10 1 0 0.000000 -2.143958 1.116642 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3139900 6.0962112 3.1015949 - Leave Link 202 at Tue Nov 3 16:53:42 2020, MaxMem= 33554432 cpu: 0.5 + Leave Link 202 at Thu Nov 5 20:37:56 2020, MaxMem= 16106127360 cpu: 0.1 (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. @@ -206,7 +207,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Tue Nov 3 16:53:43 2020, MaxMem= 33554432 cpu: 0.4 + Leave Link 301 at Thu Nov 5 20:37:57 2020, MaxMem= 16106127360 cpu: 0.3 (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. @@ -214,10 +215,10 @@ One-electron integral symmetry used in STVInt NBasis= 104 RedAO= T EigKep= 1.90D-03 NBF= 44 11 17 32 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 44 11 17 32 - Leave Link 302 at Tue Nov 3 16:54:00 2020, MaxMem= 33554432 cpu: 16.2 + Leave Link 302 at Thu Nov 5 20:37:57 2020, MaxMem= 16106127360 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Tue Nov 3 16:54:02 2020, MaxMem= 33554432 cpu: 1.7 + Leave Link 303 at Thu Nov 5 20:37:57 2020, MaxMem= 16106127360 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. @@ -259,14 +260,14 @@ (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Leave Link 401 at Tue Nov 3 16:54:17 2020, MaxMem= 33554432 cpu: 13.8 + Leave Link 401 at Thu Nov 5 20:37:57 2020, MaxMem= 16106127360 cpu: 1.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=18895679. - IVT= 56822 IEndB= 56822 NGot= 33554432 MDV= 25650669 - LenX= 25650669 LenY= 25638128 + IVT= 56822 IEndB= 56822 NGot= 16106127360 MDV= 16098223597 + LenX= 16098223597 LenY= 16098211056 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. @@ -292,9 +293,9 @@ RMSDP=5.11D-03 MaxDP=8.41D-02 OVMax= 1.13D-01 Cycle 2 Pass 1 IDiag 1: - E= -262.699698759483 Delta-E= -0.138184084750 Rises=F Damp=F + E= -262.699698759482 Delta-E= -0.138184084749 Rises=F Damp=F DIIS: error= 9.00D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -262.699698759483 IErMin= 2 ErrMin= 9.00D-03 + NSaved= 2 IEnMin= 2 EnMin= -262.699698759482 IErMin= 2 ErrMin= 9.00D-03 ErrMax= 9.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-02 BMatP= 7.99D-01 IDIUse=3 WtCom= 9.10D-01 WtEn= 9.00D-02 Coeff-Com: 0.122D+00 0.878D+00 @@ -305,7 +306,7 @@ RMSDP=1.30D-03 MaxDP=2.15D-02 DE=-1.38D-01 OVMax= 3.97D-02 Cycle 3 Pass 1 IDiag 1: - E= -262.712289478188 Delta-E= -0.012590718704 Rises=F Damp=F + E= -262.712289478188 Delta-E= -0.012590718706 Rises=F Damp=F DIIS: error= 2.96D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -262.712289478188 IErMin= 3 ErrMin= 2.96D-03 ErrMax= 2.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-03 BMatP= 5.79D-02 @@ -318,9 +319,9 @@ RMSDP=3.02D-04 MaxDP=6.36D-03 DE=-1.26D-02 OVMax= 1.01D-02 Cycle 4 Pass 1 IDiag 1: - E= -262.713573868681 Delta-E= -0.001284390493 Rises=F Damp=F + E= -262.713573868680 Delta-E= -0.001284390491 Rises=F Damp=F DIIS: error= 9.57D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -262.713573868681 IErMin= 4 ErrMin= 9.57D-04 + NSaved= 4 IEnMin= 4 EnMin= -262.713573868680 IErMin= 4 ErrMin= 9.57D-04 ErrMax= 9.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 5.32D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.57D-03 Coeff-Com: -0.554D-02 0.305D-02 0.107D+00 0.896D+00 @@ -331,9 +332,9 @@ RMSDP=8.49D-05 MaxDP=2.06D-03 DE=-1.28D-03 OVMax= 4.50D-03 Cycle 5 Pass 1 IDiag 1: - E= -262.713633844662 Delta-E= -0.000059975982 Rises=F Damp=F + E= -262.713633844664 Delta-E= -0.000059975985 Rises=F Damp=F DIIS: error= 3.29D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -262.713633844662 IErMin= 5 ErrMin= 3.29D-04 + NSaved= 5 IEnMin= 5 EnMin= -262.713633844664 IErMin= 5 ErrMin= 3.29D-04 ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-05 BMatP= 1.76D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 Coeff-Com: 0.561D-03-0.155D-01-0.584D-01 0.214D+00 0.860D+00 @@ -344,7 +345,7 @@ RMSDP=3.99D-05 MaxDP=6.20D-04 DE=-6.00D-05 OVMax= 1.89D-03 Cycle 6 Pass 1 IDiag 1: - E= -262.713648112065 Delta-E= -0.000014267402 Rises=F Damp=F + E= -262.713648112065 Delta-E= -0.000014267400 Rises=F Damp=F DIIS: error= 1.57D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -262.713648112065 IErMin= 6 ErrMin= 1.57D-04 ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-06 BMatP= 3.37D-05 @@ -371,9 +372,9 @@ RMSDP=1.06D-05 MaxDP=2.14D-04 DE=-3.21D-06 OVMax= 6.50D-04 Cycle 8 Pass 1 IDiag 1: - E= -262.713652442762 Delta-E= -0.000001118927 Rises=F Damp=F + E= -262.713652442767 Delta-E= -0.000001118931 Rises=F Damp=F DIIS: error= 3.37D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -262.713652442762 IErMin= 8 ErrMin= 3.37D-05 + NSaved= 8 IEnMin= 8 EnMin= -262.713652442767 IErMin= 8 ErrMin= 3.37D-05 ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-07 BMatP= 8.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-03 0.809D-03 0.607D-02 0.344D-01-0.193D-01-0.498D+00 @@ -385,9 +386,9 @@ RMSDP=8.14D-06 MaxDP=1.68D-04 DE=-1.12D-06 OVMax= 4.85D-04 Cycle 9 Pass 1 IDiag 1: - E= -262.713652785341 Delta-E= -0.000000342579 Rises=F Damp=F + E= -262.713652785338 Delta-E= -0.000000342572 Rises=F Damp=F DIIS: error= 4.56D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -262.713652785341 IErMin= 9 ErrMin= 4.56D-06 + NSaved= 9 IEnMin= 9 EnMin= -262.713652785338 IErMin= 9 ErrMin= 4.56D-06 ErrMax= 4.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 3.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-04-0.277D-03-0.157D-02-0.300D-02 0.118D-01 0.647D-01 @@ -399,9 +400,9 @@ RMSDP=1.60D-06 MaxDP=3.09D-05 DE=-3.43D-07 OVMax= 8.74D-05 Cycle 10 Pass 1 IDiag 1: - E= -262.713652796080 Delta-E= -0.000000010739 Rises=F Damp=F + E= -262.713652796082 Delta-E= -0.000000010744 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -262.713652796080 IErMin=10 ErrMin= 1.65D-06 + NSaved=10 IEnMin=10 EnMin= -262.713652796082 IErMin=10 ErrMin= 1.65D-06 ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-04-0.157D-03-0.108D-02-0.411D-02 0.582D-02 0.663D-01 @@ -413,9 +414,9 @@ RMSDP=3.05D-07 MaxDP=4.97D-06 DE=-1.07D-08 OVMax= 6.43D-06 Cycle 11 Pass 1 IDiag 1: - E= -262.713652796598 Delta-E= -0.000000000518 Rises=F Damp=F + E= -262.713652796600 Delta-E= -0.000000000518 Rises=F Damp=F DIIS: error= 5.06D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -262.713652796598 IErMin=11 ErrMin= 5.06D-07 + NSaved=11 IEnMin=11 EnMin= -262.713652796600 IErMin=11 ErrMin= 5.06D-07 ErrMax= 5.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-11 BMatP= 1.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-04 0.630D-04 0.428D-03 0.132D-02-0.242D-02-0.247D-01 @@ -427,9 +428,9 @@ RMSDP=1.28D-07 MaxDP=1.91D-06 DE=-5.18D-10 OVMax= 4.77D-06 Cycle 12 Pass 1 IDiag 1: - E= -262.713652796659 Delta-E= -0.000000000061 Rises=F Damp=F + E= -262.713652796660 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 6.87D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -262.713652796659 IErMin=12 ErrMin= 6.87D-08 + NSaved=12 IEnMin=12 EnMin= -262.713652796660 IErMin=12 ErrMin= 6.87D-08 ErrMax= 6.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 7.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-05-0.152D-04-0.101D-03-0.309D-03 0.656D-03 0.571D-02 @@ -438,12 +439,12 @@ Coeff: -0.421D-02-0.174D-01 0.513D-01 0.540D-01-0.444D+00 0.135D+01 Gap= 0.480 Goal= None Shift= 0.000 Gap= 0.480 Goal= None Shift= 0.000 - RMSDP=1.93D-08 MaxDP=3.63D-07 DE=-6.09D-11 OVMax= 6.38D-07 + RMSDP=1.93D-08 MaxDP=3.63D-07 DE=-6.01D-11 OVMax= 6.38D-07 Cycle 13 Pass 1 IDiag 1: - E= -262.713652796663 Delta-E= -0.000000000004 Rises=F Damp=F + E= -262.713652796661 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.00D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -262.713652796663 IErMin=13 ErrMin= 1.00D-08 + NSaved=13 IEnMin=13 EnMin= -262.713652796661 IErMin=13 ErrMin= 1.00D-08 ErrMax= 1.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-14 BMatP= 2.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-06 0.122D-05 0.877D-05 0.212D-04-0.668D-04-0.419D-03 @@ -454,7 +455,7 @@ Coeff: 0.127D+01 Gap= 0.480 Goal= None Shift= 0.000 Gap= 0.480 Goal= None Shift= 0.000 - RMSDP=3.52D-09 MaxDP=5.01D-08 DE=-4.32D-12 OVMax= 1.34D-07 + RMSDP=3.52D-09 MaxDP=5.01D-08 DE=-1.48D-12 OVMax= 1.34D-07 SCF Done: E(UHF) = -262.713652797 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0011 @@ -463,7 +464,7 @@ KE= 2.624194631982D+02 PE=-1.031928947216D+03 EE= 2.975442909994D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Tue Nov 3 16:59:24 2020, MaxMem= 33554432 cpu: 306.0 + Leave Link 502 at Thu Nov 5 20:37:58 2020, MaxMem= 16106127360 cpu: 8.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 @@ -475,18 +476,19 @@ Range of M.O.s used for correlation: 7 104 NBasis= 104 NAE= 21 NBE= 21 NFC= 6 NFV= 0 NROrb= 98 NOA= 15 NOB= 15 NVA= 83 NVB= 83 - Leave Link 801 at Tue Nov 3 16:59:30 2020, MaxMem= 33554432 cpu: 5.5 + Leave Link 801 at Thu Nov 5 20:37:58 2020, MaxMem= 16106127360 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) - Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1. + Open-shell transformation, MDV= 16106127360 ITran=5 ISComp=1. Semi-Direct transformation. - ModeAB= 4 MOrb= 98 LenV= 33094562 + ModeAB= 4 MOrb= 98 LenV= 16105667490 LASXX= 12072271 LTotXX= 12072271 LenRXX= 35604472 LTotAB= 23532201 MaxLAS= 17516961 LenRXY= 0 - NonZer= 47676743 LenScr= 72810496 LnRSAI= 34680044 - LnScr1= 53346304 LExtra= 0 Total= 196441316 + NonZer= 47676743 LenScr= 72089600 LnRSAI= 34680044 + LnScr1= 52625408 LExtra= 0 Total= 194999524 MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 8 JobTyp=1 Pass 1: I= 1 to 98. + (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. @@ -500,14 +502,15 @@ Begin second half transformation for I= 90. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 4 MOrb= 98 LenV= 33094562 + ModeAB= 4 MOrb= 98 LenV= 16105667490 LASXX= 12072271 LTotXX= 12072271 LenRXX= 12072271 LTotAB= 0 MaxLAS= 17516961 LenRXY= 0 NonZer= 24144542 LenScr= 36765696 LnRSAI= 34680044 - LnScr1= 53346304 LExtra= 0 Total= 136864315 + LnScr1= 52625408 LExtra= 0 Total= 136143419 MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 8 JobTyp=2 Pass 1: I= 1 to 98. + (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. @@ -526,12 +529,12 @@ alpha-beta T2 = 0.2142197392D+00 E2= -0.6051324881D+00 beta-beta T2 = 0.4202471513D-01 E2= -0.1124625019D+00 ANorm= 0.1139416153D+01 - E2 = -0.8300574918D+00 EUMP2 = -0.26354371028849D+03 + E2 = -0.8300574918D+00 EUMP2 = -0.26354371028848D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.26271365280D+03 E(PMP2)= -0.26354371029D+03 - Leave Link 804 at Tue Nov 3 18:00:13 2020, MaxMem= 33554432 cpu: 3642.2 + Leave Link 804 at Thu Nov 5 20:38:06 2020, MaxMem= 16106127360 cpu: 60.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) - CIDS: MDV= 33554432. + CIDS: MDV= 16106127360. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=F. @@ -542,7 +545,7 @@ MP4(D)= -0.21764519D-01 MP4(S)= -0.83655564D-02 MP4(R+Q)= 0.22803319D-01 - Time for triples= 799.69 seconds. + Time for triples= 580.07 seconds. MP4(T)= -0.42327664D-01 E3= -0.19554720D-01 EUMP3= -0.26356326501D+03 E4(DQ)= 0.10387994D-02 UMP4(DQ)= -0.26356222621D+03 @@ -564,18 +567,8508 @@ s+1 to s+5 0.00000 0.00000 -262.713653 s+1 to s+6 0.00000 0.00000 -262.713653 - Leave Link 916 at Tue Nov 3 18:17:12 2020, MaxMem= 33554432 cpu: 1018.5 + Leave Link 916 at Thu Nov 5 20:39:35 2020, MaxMem= 16106127360 cpu: 706.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) - UMP5: MDV= 33554432. + UMP5: MDV=**********. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 MP5 === Saving the triples amplitudes on disk, using 973326060 words of disk space. - Time for triples= 4165.89 seconds. + Time for triples= 3298.61 seconds. Disk space used for TT scratch files : 1929781125 words E5TTaaa = 0.94476671D-05 - Memory failure in Transp: NI= 83 NJ= 23250375 MDV= 33554236. - Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Wed Nov 4 00:19:43 2020. - Job cpu time: 0 days 7 hours 25 minutes 59.5 seconds. - File lengths (MBytes): RWF= 52771 Int= 0 D2E= 0 Chk= 1 Scr= 1 + E5TTaab = -0.13524814D-02 + E5TTabb = -0.13524814D-02 + E5TTbbb = 0.94476671D-05 + E5TT = -0.26860674D-02 + E5TQ2 = 0.10497723D-01 + EQQ2 = -0.62885481D-02 + EMP5QQ(I) = 0.17693542720D-02 + Time for triples= 3770.40 seconds. + EMP5DT = 0.48738603331D-02 + EMP5(ST+TQ(I)) = 0.36492970898D-02 + EMP5DQ = 0.24855382693D-02 + EMP5DD = -0.45008776373D-02 + EMP5SS = -0.19193474091D-02 + EMP5SD = 0.13945321662D-02 + DEMP5 = 0.92754642823D-02 MP5 = -0.26360364396D+03 + Pade Approximates from MP energies + [1,0] = -0.26356373680D+03 + [1,1] = -0.26353100627D+03 + [2,1] = -0.26360764125D+03 + Leave Link 915 at Thu Nov 5 22:53:49 2020, MaxMem= 16106127360 cpu: 61038.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) + (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) + (B1) + Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) + (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) + (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) + (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) + (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (B2) + (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) + (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) + (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) + (A1) (B2) (A1) + Beta Orbitals: + Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) + (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) + (B1) + Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) + (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) + (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) + (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) + (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (B2) + (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) + (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) + (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) + (A1) (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -15.57598 -15.57596 -11.31693 -11.30233 -11.30232 + Alpha occ. eigenvalues -- -11.25268 -1.31298 -1.19585 -1.07562 -0.89453 + Alpha occ. eigenvalues -- -0.88999 -0.73741 -0.69908 -0.65019 -0.59354 + Alpha occ. eigenvalues -- -0.58409 -0.57365 -0.47057 -0.41854 -0.41258 + Alpha occ. eigenvalues -- -0.37562 + Alpha virt. eigenvalues -- 0.10404 0.11839 0.18598 0.22188 0.23113 + Alpha virt. eigenvalues -- 0.24770 0.32782 0.38097 0.38122 0.46976 + Alpha virt. eigenvalues -- 0.49427 0.50857 0.53769 0.64679 0.65244 + Alpha virt. eigenvalues -- 0.69416 0.71501 0.71556 0.72541 0.72795 + Alpha virt. eigenvalues -- 0.74373 0.81420 0.81921 0.83159 0.91803 + Alpha virt. eigenvalues -- 0.94734 0.94935 0.97837 1.05910 1.06760 + Alpha virt. eigenvalues -- 1.07336 1.08958 1.14299 1.15436 1.18869 + Alpha virt. eigenvalues -- 1.18877 1.23059 1.25217 1.29692 1.30073 + Alpha virt. eigenvalues -- 1.30440 1.36956 1.41331 1.51473 1.52254 + Alpha virt. eigenvalues -- 1.56029 1.68204 1.72268 1.76127 1.76428 + Alpha virt. eigenvalues -- 1.81504 1.81623 1.90165 1.90472 1.93010 + Alpha virt. eigenvalues -- 1.93550 1.98890 1.98964 2.04510 2.10375 + Alpha virt. eigenvalues -- 2.14145 2.14887 2.25120 2.26534 2.30938 + Alpha virt. eigenvalues -- 2.40506 2.45804 2.47155 2.49624 2.51158 + Alpha virt. eigenvalues -- 2.57249 2.67824 2.74661 2.80796 2.88872 + Alpha virt. eigenvalues -- 2.89724 3.02272 3.06779 3.13412 3.21299 + Alpha virt. eigenvalues -- 3.27569 3.30007 3.77174 + Beta occ. eigenvalues -- -15.57598 -15.57596 -11.31693 -11.30233 -11.30232 + Beta occ. eigenvalues -- -11.25268 -1.31298 -1.19585 -1.07562 -0.89453 + Beta occ. eigenvalues -- -0.88999 -0.73741 -0.69908 -0.65019 -0.59354 + Beta occ. eigenvalues -- -0.58409 -0.57365 -0.47057 -0.41854 -0.41258 + Beta occ. eigenvalues -- -0.37562 + Beta virt. eigenvalues -- 0.10404 0.11839 0.18598 0.22188 0.23113 + Beta virt. eigenvalues -- 0.24770 0.32782 0.38097 0.38122 0.46976 + Beta virt. eigenvalues -- 0.49427 0.50857 0.53769 0.64679 0.65244 + Beta virt. eigenvalues -- 0.69416 0.71501 0.71556 0.72541 0.72795 + Beta virt. eigenvalues -- 0.74373 0.81420 0.81921 0.83159 0.91803 + Beta virt. eigenvalues -- 0.94734 0.94935 0.97837 1.05910 1.06760 + Beta virt. eigenvalues -- 1.07336 1.08958 1.14299 1.15436 1.18869 + Beta virt. eigenvalues -- 1.18877 1.23059 1.25217 1.29692 1.30073 + Beta virt. eigenvalues -- 1.30440 1.36956 1.41331 1.51473 1.52254 + Beta virt. eigenvalues -- 1.56029 1.68204 1.72268 1.76127 1.76428 + Beta virt. eigenvalues -- 1.81504 1.81623 1.90165 1.90472 1.93010 + Beta virt. eigenvalues -- 1.93550 1.98890 1.98964 2.04510 2.10375 + Beta virt. eigenvalues -- 2.14145 2.14887 2.25120 2.26534 2.30938 + Beta virt. eigenvalues -- 2.40506 2.45804 2.47155 2.49624 2.51158 + Beta virt. eigenvalues -- 2.57249 2.67824 2.74661 2.80796 2.88872 + Beta virt. eigenvalues -- 2.89724 3.02272 3.06779 3.13412 3.21299 + Beta virt. eigenvalues -- 3.27569 3.30007 3.77174 + Alpha Molecular Orbital Coefficients: + 1 2 3 4 5 + (B2)--O (A1)--O (A1)--O (A1)--O (B2)--O + Eigenvalues -- -15.57598 -15.57596 -11.31693 -11.30233 -11.30232 + 1 1 C 1S 0.00000 0.00016 0.99727 0.00040 0.00000 + 2 2S 0.00000 0.00033 0.01775 0.00004 0.00000 + 3 3S 0.00000 0.00342 -0.00268 0.00193 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY -0.00003 0.00000 0.00000 0.00000 0.00002 + 6 4PZ 0.00000 0.00000 0.00055 0.00008 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0.213685 0.000000 + 5 N -0.365243 0.000000 + 6 N -0.365243 0.000000 + 7 H 0.054356 0.000000 + 8 H 0.033734 0.000000 + 9 H 0.049956 0.000000 + 10 H 0.049956 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.341508 0.000000 + 2 C -0.138303 0.000000 + 3 C 0.263641 0.000000 + 4 C 0.263641 0.000000 + 5 N -0.365243 0.000000 + 6 N -0.365243 0.000000 + Electronic spatial extent (au): = 409.2304 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 2.2967 Tot= 2.2967 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -36.2155 YY= -36.7666 ZZ= -30.5297 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.7116 YY= -2.2627 ZZ= 3.9742 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1243 XYY= 0.0000 + XXY= 0.0000 XXZ= -1.7590 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 14.4263 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -36.8928 YYYY= -250.3650 ZZZZ= -223.1328 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -50.2793 XXZZ= -52.5680 YYZZ= -89.0201 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.092515402214D+02 E-N=-1.031928947317D+03 KE= 2.624194631982D+02 + Symmetry A1 KE= 1.618779906249D+02 + Symmetry A2 KE= 2.693320239177D+00 + Symmetry B1 KE= 4.414802943052D+00 + Symmetry B2 KE= 9.343334939104D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (B2)--O -15.575983 22.125783 + 2 (A1)--O -15.575958 22.126287 + 3 (A1)--O -11.316931 16.028465 + 4 (A1)--O -11.302335 16.026954 + 5 (B2)--O -11.302321 16.028120 + 6 (A1)--O -11.252680 16.024890 + 7 (A1)--O -1.312975 1.802345 + 8 (B2)--O -1.195846 2.052797 + 9 (A1)--O -1.075618 1.668047 + 10 (B2)--O -0.894534 1.642160 + 11 (A1)--O -0.889993 1.645626 + 12 (A1)--O -0.737409 1.041422 + 13 (B2)--O -0.699083 1.649275 + 14 (A1)--O -0.650192 1.296741 + 15 (B2)--O -0.593543 1.351167 + 16 (A1)--O -0.584085 1.453677 + 17 (B1)--O -0.573650 1.081436 + 18 (A1)--O -0.470567 1.824540 + 19 (A2)--O -0.418542 1.346660 + 20 (B2)--O -0.412581 1.867373 + 21 (B1)--O -0.375625 1.125966 + 22 (A2)--V 0.104040 1.406300 + 23 (B1)--V 0.118388 1.277537 + 24 (A1)--V 0.185978 0.605715 + 25 (B2)--V 0.221881 0.614020 + 26 (A1)--V 0.231130 0.615997 + 27 (A1)--V 0.247702 0.648281 + 28 (B1)--V 0.327819 1.563608 + 29 (A1)--V 0.380972 1.284075 + 30 (B2)--V 0.381220 1.371254 + 31 (B2)--V 0.469760 1.067381 + 32 (A1)--V 0.494272 1.428372 + 33 (B2)--V 0.508570 1.103691 + 34 (A1)--V 0.537687 2.059243 + 35 (A1)--V 0.646786 1.585143 + 36 (B1)--V 0.652438 1.913890 + 37 (B2)--V 0.694157 1.972657 + 38 (B1)--V 0.715014 1.915113 + 39 (A1)--V 0.715562 2.018650 + 40 (A2)--V 0.725410 1.944507 + 41 (A1)--V 0.727947 1.849525 + 42 (B2)--V 0.743735 2.412473 + 43 (B1)--V 0.814196 2.176397 + 44 (B2)--V 0.819214 2.247555 + 45 (A1)--V 0.831591 2.614499 + 46 (A1)--V 0.918029 1.891642 + 47 (B2)--V 0.947337 2.913512 + 48 (A1)--V 0.949350 2.898612 + 49 (A1)--V 0.978366 2.319908 + 50 (B2)--V 1.059103 2.099979 + 51 (A1)--V 1.067596 2.118922 + 52 (B1)--V 1.073360 1.732285 + 53 (A2)--V 1.089580 2.881791 + 54 (A1)--V 1.142991 2.645747 + 55 (B2)--V 1.154359 2.299537 + 56 (A2)--V 1.188688 1.902280 + 57 (B1)--V 1.188769 2.999410 + 58 (B2)--V 1.230586 2.397134 + 59 (A1)--V 1.252171 2.317842 + 60 (B1)--V 1.296922 1.898042 + 61 (A2)--V 1.300731 1.925751 + 62 (A1)--V 1.304398 2.164256 + 63 (B2)--V 1.369563 2.339144 + 64 (B1)--V 1.413307 2.076627 + 65 (A2)--V 1.514729 2.355493 + 66 (A1)--V 1.522540 2.370774 + 67 (A1)--V 1.560285 2.341045 + 68 (A1)--V 1.682037 2.504013 + 69 (B2)--V 1.722683 2.798657 + 70 (B1)--V 1.761275 2.425920 + 71 (B2)--V 1.764279 2.763335 + 72 (B2)--V 1.815038 2.867637 + 73 (A1)--V 1.816232 2.545312 + 74 (B1)--V 1.901647 2.409260 + 75 (B2)--V 1.904725 2.798213 + 76 (A1)--V 1.930105 2.975960 + 77 (B2)--V 1.935503 3.065472 + 78 (B1)--V 1.988899 2.518545 + 79 (A2)--V 1.989644 2.576351 + 80 (A1)--V 2.045099 3.304002 + 81 (A2)--V 2.103746 2.840336 + 82 (A1)--V 2.141450 3.572202 + 83 (B2)--V 2.148867 3.678975 + 84 (B2)--V 2.251200 3.435307 + 85 (A1)--V 2.265337 3.374535 + 86 (B1)--V 2.309380 2.875769 + 87 (A1)--V 2.405056 3.888962 + 88 (B2)--V 2.458045 3.715334 + 89 (A2)--V 2.471554 3.250661 + 90 (B1)--V 2.496235 3.439576 + 91 (A1)--V 2.511585 3.940268 + 92 (B2)--V 2.572489 3.896568 + 93 (B1)--V 2.678236 3.490944 + 94 (A1)--V 2.746614 4.382946 + 95 (A1)--V 2.807963 4.188804 + 96 (A2)--V 2.888715 3.744500 + 97 (B2)--V 2.897241 4.465746 + 98 (A1)--V 3.022718 4.598748 + 99 (B2)--V 3.067791 4.343656 + 100 (A1)--V 3.134123 4.507413 + 101 (B2)--V 3.212994 4.709254 + 102 (A1)--V 3.275686 4.783418 + 103 (B2)--V 3.300075 4.793851 + 104 (A1)--V 3.771740 5.044165 + Orbital energies and kinetic energies (beta): + 1 2 + 1 (B2)--O -15.575983 22.125783 + 2 (A1)--O -15.575958 22.126287 + 3 (A1)--O -11.316931 16.028465 + 4 (A1)--O -11.302335 16.026954 + 5 (B2)--O -11.302321 16.028120 + 6 (A1)--O -11.252680 16.024890 + 7 (A1)--O -1.312975 1.802345 + 8 (B2)--O -1.195846 2.052797 + 9 (A1)--O -1.075618 1.668047 + 10 (B2)--O -0.894534 1.642160 + 11 (A1)--O -0.889993 1.645626 + 12 (A1)--O -0.737409 1.041422 + 13 (B2)--O -0.699083 1.649275 + 14 (A1)--O -0.650192 1.296741 + 15 (B2)--O -0.593543 1.351167 + 16 (A1)--O -0.584085 1.453677 + 17 (B1)--O -0.573650 1.081436 + 18 (A1)--O -0.470567 1.824540 + 19 (A2)--O -0.418542 1.346660 + 20 (B2)--O -0.412581 1.867373 + 21 (B1)--O -0.375625 1.125966 + 22 (A2)--V 0.104040 1.406300 + 23 (B1)--V 0.118388 1.277537 + 24 (A1)--V 0.185978 0.605715 + 25 (B2)--V 0.221881 0.614020 + 26 (A1)--V 0.231130 0.615997 + 27 (A1)--V 0.247702 0.648281 + 28 (B1)--V 0.327819 1.563608 + 29 (A1)--V 0.380972 1.284075 + 30 (B2)--V 0.381220 1.371254 + 31 (B2)--V 0.469760 1.067381 + 32 (A1)--V 0.494272 1.428372 + 33 (B2)--V 0.508570 1.103691 + 34 (A1)--V 0.537687 2.059243 + 35 (A1)--V 0.646786 1.585143 + 36 (B1)--V 0.652438 1.913890 + 37 (B2)--V 0.694157 1.972657 + 38 (B1)--V 0.715014 1.915113 + 39 (A1)--V 0.715562 2.018650 + 40 (A2)--V 0.725410 1.944507 + 41 (A1)--V 0.727947 1.849525 + 42 (B2)--V 0.743735 2.412473 + 43 (B1)--V 0.814196 2.176397 + 44 (B2)--V 0.819214 2.247555 + 45 (A1)--V 0.831591 2.614499 + 46 (A1)--V 0.918029 1.891642 + 47 (B2)--V 0.947337 2.913512 + 48 (A1)--V 0.949350 2.898612 + 49 (A1)--V 0.978366 2.319908 + 50 (B2)--V 1.059103 2.099979 + 51 (A1)--V 1.067596 2.118922 + 52 (B1)--V 1.073360 1.732285 + 53 (A2)--V 1.089580 2.881791 + 54 (A1)--V 1.142991 2.645747 + 55 (B2)--V 1.154359 2.299537 + 56 (A2)--V 1.188688 1.902280 + 57 (B1)--V 1.188769 2.999410 + 58 (B2)--V 1.230586 2.397134 + 59 (A1)--V 1.252171 2.317842 + 60 (B1)--V 1.296922 1.898042 + 61 (A2)--V 1.300731 1.925751 + 62 (A1)--V 1.304398 2.164256 + 63 (B2)--V 1.369563 2.339144 + 64 (B1)--V 1.413307 2.076627 + 65 (A2)--V 1.514729 2.355493 + 66 (A1)--V 1.522540 2.370774 + 67 (A1)--V 1.560285 2.341045 + 68 (A1)--V 1.682037 2.504013 + 69 (B2)--V 1.722683 2.798657 + 70 (B1)--V 1.761275 2.425920 + 71 (B2)--V 1.764279 2.763335 + 72 (B2)--V 1.815038 2.867637 + 73 (A1)--V 1.816232 2.545312 + 74 (B1)--V 1.901647 2.409260 + 75 (B2)--V 1.904725 2.798213 + 76 (A1)--V 1.930105 2.975960 + 77 (B2)--V 1.935503 3.065472 + 78 (B1)--V 1.988899 2.518545 + 79 (A2)--V 1.989644 2.576351 + 80 (A1)--V 2.045099 3.304002 + 81 (A2)--V 2.103746 2.840336 + 82 (A1)--V 2.141450 3.572202 + 83 (B2)--V 2.148867 3.678975 + 84 (B2)--V 2.251200 3.435307 + 85 (A1)--V 2.265337 3.374535 + 86 (B1)--V 2.309380 2.875769 + 87 (A1)--V 2.405056 3.888962 + 88 (B2)--V 2.458045 3.715334 + 89 (A2)--V 2.471554 3.250661 + 90 (B1)--V 2.496235 3.439576 + 91 (A1)--V 2.511585 3.940268 + 92 (B2)--V 2.572489 3.896568 + 93 (B1)--V 2.678236 3.490944 + 94 (A1)--V 2.746614 4.382946 + 95 (A1)--V 2.807963 4.188804 + 96 (A2)--V 2.888715 3.744500 + 97 (B2)--V 2.897241 4.465746 + 98 (A1)--V 3.022718 4.598748 + 99 (B2)--V 3.067791 4.343656 + 100 (A1)--V 3.134123 4.507413 + 101 (B2)--V 3.212994 4.709254 + 102 (A1)--V 3.275686 4.783418 + 103 (B2)--V 3.300075 4.793851 + 104 (A1)--V 3.771740 5.044165 + Total kinetic energy from orbitals= 2.624194631982D+02 + Leave Link 601 at Thu Nov 5 22:53:49 2020, MaxMem= 16106127360 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-3\SP\UMP5-FC\CC-pVDZ\C4H4N2\LOOS\05-Nov-2020\0\\#p + MP5/cc-pvdz pop=full unit=au\\pyrimidine\\0,1\C,0,0.,0.,1.2780600628\ + C,0,0.,0.,-1.3780350521\C,0,0.,1.1815075058,-0.6501968717\C,0,0.,-1.18 + 15075058,-0.6501968717\N,0,0.,1.1970739678,0.6859181325\N,0,0.,-1.1970 + 739678,0.6859181325\H,0,0.,0.,2.3589675151\H,0,0.,0.,-2.4560222454\H,0 + ,0.,2.1439579733,-1.1448841408\H,0,0.,-2.1439579733,-1.1448841408\\Ver + sion=ES64L-G09RevD.01\State=1-A1\HF=-262.7136528\MP2=-263.5437103\MP3= + -263.563265\MP4D=-263.5850295\MP4DQ=-263.5622262\MP4SDTQ=-263.6129194\ + MP5=-263.603644\PUHF=-262.7136528\PMP2-0=-263.5437103\PMP3-0=-263.5632 + 65\S2=0.\S2-1=0.\S2A=0.\RMSD=3.522e-09\PG=C02V [C2(H1C1C1H1),SGV(C2H2N + 2)]\\@ + + + OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE + Job cpu time: 0 days 17 hours 10 minutes 21.7 seconds. + File lengths (MBytes): RWF= 73721 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Nov 5 22:53:49 2020. diff --git a/output/MP5/run_g09.sh b/output/MP5/run_g09.sh index be60520..f61da63 100644 --- a/output/MP5/run_g09.sh +++ b/output/MP5/run_g09.sh @@ -1,5 +1,6 @@ #! /bin/bash -#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1 +#SBATCH -p xeonv1_mono -c 8 -n 1 -N 1 +#SBATCH --mem 120000 module load g09/d01 diff --git a/output/MP5/tetrazine_MP5.inp b/output/MP5/tetrazine_MP5.inp index d4eef03..e4c0ec6 100644 --- a/output/MP5/tetrazine_MP5.inp +++ b/output/MP5/tetrazine_MP5.inp @@ -1,4 +1,5 @@ %nproc=8 +%mem=120gb #p MP5/cc-pvdz pop=full unit=au tetrazine diff --git a/output/MP5/tetrazine_MP5.out b/output/MP5/tetrazine_MP5.out index 45c8202..357dad2 100644 --- a/output/MP5/tetrazine_MP5.out +++ b/output/MP5/tetrazine_MP5.out @@ -2,8 +2,8 @@ Input=tetrazine_MP5.inp Output=tetrazine_MP5.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145065/Gau-5276.inp" -scrdir="/mnt/beegfs/tmpdir/1145065/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5277. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145463/Gau-20952.inp" -scrdir="/mnt/beegfs/tmpdir/1145463/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 20953. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,10 +76,11 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 3-Nov-2020 + 5-Nov-2020 ****************************************** %nproc=8 Will use up to 8 processors via shared memory. + %mem=120gb ------------------------------- #p MP5/cc-pvdz pop=full unit=au ------------------------------- @@ -92,7 +93,7 @@ 9/5=5/16,15; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Tue Nov 3 16:53:46 2020, MaxMem= 0 cpu: 0.4 + Leave Link 1 at Thu Nov 5 20:38:03 2020, MaxMem= 16106127360 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) --------- tetrazine @@ -122,7 +123,7 @@ NQMom= 0.0000000 0.0000000 2.0440000 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.4037610 0.4037610 0.4037610 0.4037610 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 7.0000000 7.0000000 7.0000000 7.0000000 1.0000000 1.0000000 - Leave Link 101 at Tue Nov 3 16:53:47 2020, MaxMem= 33554432 cpu: 0.5 + Leave Link 101 at Thu Nov 5 20:38:03 2020, MaxMem= 16106127360 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -173,7 +174,7 @@ 8 1 0 0.000000 0.000000 -2.338174 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8616833 6.3266151 3.2916475 - Leave Link 202 at Tue Nov 3 16:53:47 2020, MaxMem= 33554432 cpu: 0.5 + Leave Link 202 at Thu Nov 5 20:38:03 2020, MaxMem= 16106127360 cpu: 0.1 (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. @@ -204,7 +205,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Tue Nov 3 16:53:48 2020, MaxMem= 33554432 cpu: 0.4 + Leave Link 301 at Thu Nov 5 20:38:03 2020, MaxMem= 16106127360 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -212,10 +213,10 @@ One-electron integral symmetry used in STVInt NBasis= 94 RedAO= T EigKep= 2.15D-03 NBF= 20 5 8 14 5 20 14 8 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 20 5 8 14 5 20 14 8 - Leave Link 302 at Tue Nov 3 16:54:07 2020, MaxMem= 33554432 cpu: 18.5 + Leave Link 302 at Thu Nov 5 20:38:03 2020, MaxMem= 16106127360 cpu: 1.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Tue Nov 3 16:54:09 2020, MaxMem= 33554432 cpu: 1.8 + Leave Link 303 at Thu Nov 5 20:38:03 2020, MaxMem= 16106127360 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. @@ -257,14 +258,14 @@ (AU) (AG) (B1U) (B1U) (B3G) (B3G) (B1U) The electronic state of the initial guess is 1-AG. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Leave Link 401 at Tue Nov 3 16:54:23 2020, MaxMem= 33554432 cpu: 14.0 + Leave Link 401 at Thu Nov 5 20:38:03 2020, MaxMem= 16106127360 cpu: 1.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11339634. - IVT= 50706 IEndB= 50706 NGot= 33554432 MDV= 30879505 - LenX= 30879505 LenY= 30869064 + IVT= 50706 IEndB= 50706 NGot= 16106127360 MDV= 16103452433 + LenX= 16103452433 LenY= 16103441992 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. @@ -276,9 +277,9 @@ Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -294.526372633994 + E= -294.526372633995 DIIS: error= 4.48D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -294.526372633994 IErMin= 1 ErrMin= 4.48D-02 + NSaved= 1 IEnMin= 1 EnMin= -294.526372633995 IErMin= 1 ErrMin= 4.48D-02 ErrMax= 4.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-01 BMatP= 6.37D-01 IDIUse=3 WtCom= 5.52D-01 WtEn= 4.48D-01 Coeff-Com: 0.100D+01 @@ -290,9 +291,9 @@ RMSDP=3.73D-03 MaxDP=4.46D-02 OVMax= 6.91D-02 Cycle 2 Pass 1 IDiag 1: - E= -294.612876483142 Delta-E= -0.086503849147 Rises=F Damp=F + E= -294.612876483141 Delta-E= -0.086503849146 Rises=F Damp=F DIIS: error= 5.41D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -294.612876483142 IErMin= 2 ErrMin= 5.41D-03 + NSaved= 2 IEnMin= 2 EnMin= -294.612876483141 IErMin= 2 ErrMin= 5.41D-03 ErrMax= 5.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 6.37D-01 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.41D-02 Coeff-Com: -0.218D-01 0.102D+01 @@ -303,9 +304,9 @@ RMSDP=7.24D-04 MaxDP=9.11D-03 DE=-8.65D-02 OVMax= 1.04D-02 Cycle 3 Pass 1 IDiag 1: - E= -294.615467440880 Delta-E= -0.002590957738 Rises=F Damp=F + E= -294.615467440877 Delta-E= -0.002590957737 Rises=F Damp=F DIIS: error= 1.47D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -294.615467440880 IErMin= 3 ErrMin= 1.47D-03 + NSaved= 3 IEnMin= 3 EnMin= -294.615467440877 IErMin= 3 ErrMin= 1.47D-03 ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-04 BMatP= 1.23D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 Coeff-Com: -0.148D-01 0.114D+00 0.901D+00 @@ -316,9 +317,9 @@ RMSDP=1.69D-04 MaxDP=2.77D-03 DE=-2.59D-03 OVMax= 3.71D-03 Cycle 4 Pass 1 IDiag 1: - E= -294.615707191040 Delta-E= -0.000239750160 Rises=F Damp=F + E= -294.615707191043 Delta-E= -0.000239750166 Rises=F Damp=F DIIS: error= 6.77D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -294.615707191040 IErMin= 4 ErrMin= 6.77D-04 + NSaved= 4 IEnMin= 4 EnMin= -294.615707191043 IErMin= 4 ErrMin= 6.77D-04 ErrMax= 6.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 8.97D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.77D-03 Coeff-Com: -0.229D-02-0.277D-01 0.176D+00 0.854D+00 @@ -329,7 +330,7 @@ RMSDP=5.43D-05 MaxDP=8.35D-04 DE=-2.40D-04 OVMax= 2.03D-03 Cycle 5 Pass 1 IDiag 1: - E= -294.615739433274 Delta-E= -0.000032242234 Rises=F Damp=F + E= -294.615739433274 Delta-E= -0.000032242230 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -294.615739433274 IErMin= 5 ErrMin= 1.50D-04 ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-06 BMatP= 1.14D-04 @@ -342,9 +343,9 @@ RMSDP=2.17D-05 MaxDP=3.37D-04 DE=-3.22D-05 OVMax= 4.92D-04 Cycle 6 Pass 1 IDiag 1: - E= -294.615742799297 Delta-E= -0.000003366023 Rises=F Damp=F + E= -294.615742799296 Delta-E= -0.000003366023 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -294.615742799297 IErMin= 6 ErrMin= 3.73D-05 + NSaved= 6 IEnMin= 6 EnMin= -294.615742799296 IErMin= 6 ErrMin= 3.73D-05 ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-07 BMatP= 9.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-03-0.256D-03-0.177D-01-0.141D-01 0.763D-01 0.955D+00 @@ -354,9 +355,9 @@ RMSDP=4.44D-06 MaxDP=6.86D-05 DE=-3.37D-06 OVMax= 2.01D-04 Cycle 7 Pass 1 IDiag 1: - E= -294.615743025930 Delta-E= -0.000000226633 Rises=F Damp=F + E= -294.615743025928 Delta-E= -0.000000226632 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -294.615743025930 IErMin= 7 ErrMin= 1.55D-05 + NSaved= 7 IEnMin= 7 EnMin= -294.615743025928 IErMin= 7 ErrMin= 1.55D-05 ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-08 BMatP= 4.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-03 0.152D-02 0.116D-01 0.479D-02-0.156D+00-0.242D+00 @@ -368,7 +369,7 @@ RMSDP=2.76D-06 MaxDP=4.89D-05 DE=-2.27D-07 OVMax= 1.01D-04 Cycle 8 Pass 1 IDiag 1: - E= -294.615743072650 Delta-E= -0.000000046720 Rises=F Damp=F + E= -294.615743072650 Delta-E= -0.000000046721 Rises=F Damp=F DIIS: error= 3.24D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -294.615743072650 IErMin= 8 ErrMin= 3.24D-06 ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 7.57D-08 @@ -382,7 +383,7 @@ RMSDP=5.16D-07 MaxDP=7.95D-06 DE=-4.67D-08 OVMax= 1.44D-05 Cycle 9 Pass 1 IDiag 1: - E= -294.615743073675 Delta-E= -0.000000001025 Rises=F Damp=F + E= -294.615743073675 Delta-E= -0.000000001026 Rises=F Damp=F DIIS: error= 4.41D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -294.615743073675 IErMin= 9 ErrMin= 4.41D-07 ErrMax= 4.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-11 BMatP= 1.58D-09 @@ -396,9 +397,9 @@ RMSDP=7.51D-08 MaxDP=8.61D-07 DE=-1.03D-09 OVMax= 1.44D-06 Cycle 10 Pass 1 IDiag 1: - E= -294.615743073705 Delta-E= -0.000000000029 Rises=F Damp=F + E= -294.615743073702 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 4.65D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -294.615743073705 IErMin=10 ErrMin= 4.65D-08 + NSaved=10 IEnMin=10 EnMin= -294.615743073702 IErMin=10 ErrMin= 4.65D-08 ErrMax= 4.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-13 BMatP= 3.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-05 0.933D-05 0.745D-04 0.332D-04-0.960D-03-0.186D-02 @@ -407,12 +408,12 @@ Coeff: 0.854D-02 0.764D-02-0.264D+00 0.125D+01 Gap= 0.451 Goal= None Shift= 0.000 Gap= 0.451 Goal= None Shift= 0.000 - RMSDP=1.52D-08 MaxDP=1.21D-07 DE=-2.92D-11 OVMax= 3.20D-07 + RMSDP=1.52D-08 MaxDP=1.21D-07 DE=-2.64D-11 OVMax= 3.20D-07 Cycle 11 Pass 1 IDiag 1: - E= -294.615743073695 Delta-E= 0.000000000010 Rises=F Damp=F + E= -294.615743073694 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 5.15D-09 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=10 EnMin= -294.615743073705 IErMin=11 ErrMin= 5.15D-09 + NSaved=11 IEnMin=10 EnMin= -294.615743073702 IErMin=11 ErrMin= 5.15D-09 ErrMax= 5.15D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-14 BMatP= 8.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-06-0.252D-05-0.189D-04-0.373D-05 0.252D-03 0.373D-03 @@ -421,7 +422,7 @@ Coeff: -0.232D-02 0.198D-02 0.414D-01-0.297D+00 0.126D+01 Gap= 0.451 Goal= None Shift= 0.000 Gap= 0.451 Goal= None Shift= 0.000 - RMSDP=2.27D-09 MaxDP=2.30D-08 DE= 9.55D-12 OVMax= 4.31D-08 + RMSDP=2.27D-09 MaxDP=2.30D-08 DE= 7.28D-12 OVMax= 4.31D-08 SCF Done: E(UHF) = -294.615743074 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0015 @@ -430,7 +431,7 @@ KE= 2.941834373279D+02 PE=-1.114834701625D+03 EE= 3.131778464127D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Tue Nov 3 16:59:29 2020, MaxMem= 33554432 cpu: 305.4 + Leave Link 502 at Thu Nov 5 20:38:04 2020, MaxMem= 16106127360 cpu: 5.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 @@ -442,11 +443,11 @@ Range of M.O.s used for correlation: 7 94 NBasis= 94 NAE= 21 NBE= 21 NFC= 6 NFV= 0 NROrb= 88 NOA= 15 NOB= 15 NVA= 73 NVB= 73 - Leave Link 801 at Tue Nov 3 16:59:35 2020, MaxMem= 33554432 cpu: 5.2 + Leave Link 801 at Thu Nov 5 20:38:04 2020, MaxMem= 16106127360 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) - Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1. + Open-shell transformation, MDV= 16106127360 ITran=5 ISComp=1. Semi-Direct transformation. - ModeAB= 4 MOrb= 88 LenV= 33155626 + ModeAB= 4 MOrb= 88 LenV= 16105728554 LASXX= 7927671 LTotXX= 7927671 LenRXX= 23262727 LTotAB= 15335056 MaxLAS= 6375248 LenRXY= 0 NonZer= 31190398 LenScr= 47185920 LnRSAI= 12607232 @@ -467,7 +468,7 @@ Begin second half transformation for I= 80. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 4 MOrb= 88 LenV= 33155626 + ModeAB= 4 MOrb= 88 LenV= 16105728554 LASXX= 7927671 LTotXX= 7927671 LenRXX= 7927671 LTotAB= 0 MaxLAS= 6375248 LenRXY= 0 NonZer= 15855342 LenScr= 24248320 LnRSAI= 12607232 @@ -496,9 +497,9 @@ E2 = -0.8959229893D+00 EUMP2 = -0.29551166606300D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.29461574307D+03 E(PMP2)= -0.29551166606D+03 - Leave Link 804 at Tue Nov 3 17:49:15 2020, MaxMem= 33554432 cpu: 2980.1 + Leave Link 804 at Thu Nov 5 20:38:09 2020, MaxMem= 16106127360 cpu: 31.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) - CIDS: MDV= 33554432. + CIDS: MDV= 16106127360. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=F. @@ -509,7 +510,7 @@ MP4(D)= -0.26355576D-01 MP4(S)= -0.97631282D-02 MP4(R+Q)= 0.27330193D-01 - Time for triples= 517.98 seconds. + Time for triples= 355.99 seconds. MP4(T)= -0.50324862D-01 E3= -0.35339684D-02 EUMP3= -0.29551520003D+03 E4(DQ)= 0.97461708D-03 UMP4(DQ)= -0.29551422541D+03 @@ -531,18 +532,7043 @@ s+1 to s+5 0.00000 0.00000 -294.615743 s+1 to s+6 0.00000 0.00000 -294.615743 - Leave Link 916 at Tue Nov 3 18:01:04 2020, MaxMem= 33554432 cpu: 707.9 + Leave Link 916 at Thu Nov 5 20:39:08 2020, MaxMem= 16106127360 cpu: 467.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) - UMP5: MDV= 33554432. + UMP5: MDV=**********. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 MP5 === Saving the triples amplitudes on disk, using 660906960 words of disk space. - Time for triples= 2488.49 seconds. + Time for triples= 2116.80 seconds. Disk space used for TT scratch files : 1312932375 words E5TTaaa = 0.32030945D-04 - Memory failure in Transp: NI= 73 NJ= 17985375 MDV= 33554256. - Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Tue Nov 3 20:11:07 2020. - Job cpu time: 0 days 3 hours 17 minutes 20.3 seconds. - File lengths (MBytes): RWF= 35841 Int= 0 D2E= 0 Chk= 1 Scr= 1 + E5TTaab = -0.14452382D-02 + E5TTabb = -0.14452382D-02 + E5TTbbb = 0.32030945D-04 + E5TT = -0.28264146D-02 + E5TQ2 = 0.13378446D-01 + EQQ2 = -0.87466060D-02 + EMP5QQ(I) = 0.17918963576D-02 + Time for triples= 3982.55 seconds. + EMP5DT = 0.85215156989D-02 + EMP5(ST+TQ(I)) = 0.44399101101D-02 + EMP5DQ = 0.20588605584D-02 + EMP5DD = -0.44263044811D-02 + EMP5SS = -0.20413091982D-02 + EMP5SD = 0.21509517229D-02 + DEMP5 = 0.14300945755D-01 MP5 = -0.29556001246D+03 + Pade Approximates from MP energies + [1,0] = -0.29551521403D+03 + [1,1] = -0.29551144136D+03 + [2,1] = -0.29556554030D+03 + Leave Link 915 at Thu Nov 5 22:16:07 2020, MaxMem= 16106127360 cpu: 43633.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (B2U) (AG) (B3G) (B1U) (B1U) (AG) (AG) (B2U) (B1U) + (B3G) (AG) (B2U) (AG) (B1U) (B3U) (B2U) (B1U) + (AG) (B1G) (B2G) (B3G) + Virtual (AU) (B3U) (B1U) (AG) (B2G) (B3G) (AG) (B2U) (B1U) + (B1U) (B3G) (B3U) (B2G) (AG) (B2U) (AG) (B1U) + (B2U) (B3G) (B1U) (AG) (AG) (B1U) (B1G) (B3G) + (B3U) (AU) (AG) (B1U) (B2U) (B3U) (B2G) (B1G) + (B2G) (B3G) (B1U) (AU) (B2U) (AG) (AG) (B3G) (B3U) + (B2U) (B1G) (B3G) (B2U) (AG) (B1U) (B2G) (B3U) + (B1U) (B1U) (B2U) (B3U) (AG) (B3G) (B1G) (AU) + (B2G) (AG) (B2U) (B1U) (B3G) (AG) (B2G) (AU) (B2U) + (AG) (B1U) (B1U) (B3G) (B3G) (B1U) + Beta Orbitals: + Occupied (B2U) (AG) (B3G) (B1U) (B1U) (AG) (AG) (B2U) (B1U) + (B3G) (AG) (B2U) (AG) (B1U) (B3U) (B2U) (B1U) + (AG) (B1G) (B2G) (B3G) + Virtual (AU) (B3U) (B1U) (AG) (B2G) (B3G) (AG) (B2U) (B1U) + (B1U) (B3G) (B3U) (B2G) (AG) (B2U) (AG) (B1U) + (B2U) (B3G) (B1U) (AG) (AG) (B1U) (B1G) (B3G) + (B3U) (AU) (AG) (B1U) (B2U) (B3U) (B2G) (B1G) + (B2G) (B3G) (B1U) (AU) (B2U) (AG) (AG) (B3G) (B3U) + (B2U) (B1G) (B3G) (B2U) (AG) (B1U) (B2G) (B3U) + (B1U) (B1U) (B2U) (B3U) (AG) (B3G) (B1G) (AU) + (B2G) (AG) (B2U) (B1U) (B3G) (AG) (B2G) (AU) (B2U) + (AG) (B1U) (B1U) (B3G) (B3G) (B1U) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -15.66322 -15.66319 -15.66235 -15.66235 -11.34361 + Alpha occ. eigenvalues -- -11.34357 -1.44331 -1.33884 -1.19289 -1.02653 + Alpha occ. eigenvalues -- -0.96009 -0.78979 -0.75033 -0.69891 -0.64524 + Alpha occ. eigenvalues -- -0.56292 -0.53184 -0.52472 -0.49474 -0.43314 + Alpha occ. eigenvalues -- -0.41619 + Alpha virt. eigenvalues -- 0.03523 0.08577 0.20498 0.20513 0.29366 + Alpha virt. eigenvalues -- 0.32588 0.35353 0.43327 0.48268 0.51321 + Alpha virt. eigenvalues -- 0.60619 0.64646 0.68436 0.69138 0.69270 + Alpha virt. eigenvalues -- 0.72478 0.83202 0.87211 0.89848 0.91353 + Alpha virt. eigenvalues -- 0.91401 0.96359 0.97374 0.97798 1.02637 + Alpha virt. eigenvalues -- 1.03564 1.06904 1.09392 1.09639 1.13872 + Alpha virt. eigenvalues -- 1.16099 1.17680 1.27904 1.29213 1.35012 + Alpha virt. eigenvalues -- 1.38233 1.47488 1.54369 1.57601 1.62225 + Alpha virt. eigenvalues -- 1.66383 1.69047 1.72519 1.78833 1.79688 + Alpha virt. eigenvalues -- 1.86355 1.89485 1.89884 1.97973 1.98312 + Alpha virt. eigenvalues -- 2.02406 2.18253 2.31677 2.36442 2.36552 + Alpha virt. eigenvalues -- 2.41289 2.44666 2.51908 2.55265 2.60774 + Alpha virt. eigenvalues -- 2.63835 2.66536 2.75444 2.76997 2.81341 + Alpha virt. eigenvalues -- 3.00858 3.01115 3.08034 3.10869 3.20188 + Alpha virt. eigenvalues -- 3.22141 3.43104 3.76514 + Beta occ. eigenvalues -- -15.66322 -15.66319 -15.66235 -15.66235 -11.34361 + Beta occ. eigenvalues -- -11.34357 -1.44331 -1.33884 -1.19289 -1.02653 + Beta occ. eigenvalues -- -0.96009 -0.78979 -0.75033 -0.69891 -0.64524 + Beta occ. eigenvalues -- -0.56292 -0.53184 -0.52472 -0.49474 -0.43314 + Beta occ. eigenvalues -- -0.41619 + Beta virt. eigenvalues -- 0.03523 0.08577 0.20498 0.20513 0.29366 + Beta virt. eigenvalues -- 0.32588 0.35353 0.43327 0.48268 0.51321 + Beta virt. eigenvalues -- 0.60619 0.64646 0.68436 0.69138 0.69270 + Beta virt. eigenvalues -- 0.72478 0.83202 0.87211 0.89848 0.91353 + Beta virt. eigenvalues -- 0.91401 0.96359 0.97374 0.97798 1.02637 + Beta virt. eigenvalues -- 1.03564 1.06904 1.09392 1.09639 1.13872 + Beta virt. eigenvalues -- 1.16099 1.17680 1.27904 1.29213 1.35012 + Beta virt. eigenvalues -- 1.38233 1.47488 1.54369 1.57601 1.62225 + Beta virt. eigenvalues -- 1.66383 1.69047 1.72519 1.78833 1.79688 + Beta virt. eigenvalues -- 1.86355 1.89485 1.89884 1.97973 1.98312 + 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0.01511 0.00755 0.00755 0.00000 + 69 6D+2 0.00882 0.00441 0.00441 0.00000 + 70 6D-2 0.00785 0.00393 0.00393 0.00000 + 71 6 N 1S 1.99892 0.99946 0.99946 0.00000 + 72 2S 0.81157 0.40579 0.40579 0.00000 + 73 3S 0.79819 0.39909 0.39909 0.00000 + 74 4PX 0.54996 0.27498 0.27498 0.00000 + 75 4PY 0.93105 0.46552 0.46552 0.00000 + 76 4PZ 0.74865 0.37432 0.37432 0.00000 + 77 5PX 0.46709 0.23354 0.23354 0.00000 + 78 5PY 0.51506 0.25753 0.25753 0.00000 + 79 5PZ 0.28502 0.14251 0.14251 0.00000 + 80 6D 0 0.02129 0.01064 0.01064 0.00000 + 81 6D+1 0.00953 0.00476 0.00476 0.00000 + 82 6D-1 0.01511 0.00755 0.00755 0.00000 + 83 6D+2 0.00882 0.00441 0.00441 0.00000 + 84 6D-2 0.00785 0.00393 0.00393 0.00000 + 85 7 H 1S 0.75790 0.37895 0.37895 0.00000 + 86 2S 0.12568 0.06284 0.06284 0.00000 + 87 3PX 0.00477 0.00238 0.00238 0.00000 + 88 3PY 0.00256 0.00128 0.00128 0.00000 + 89 3PZ 0.02474 0.01237 0.01237 0.00000 + 90 8 H 1S 0.75790 0.37895 0.37895 0.00000 + 91 2S 0.12568 0.06284 0.06284 0.00000 + 92 3PX 0.00477 0.00238 0.00238 0.00000 + 93 3PY 0.00256 0.00128 0.00128 0.00000 + 94 3PZ 0.02474 0.01237 0.01237 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.469182 -0.023485 0.521560 0.521560 -0.082574 -0.082574 + 2 C -0.023485 4.469182 -0.082574 -0.082574 0.521560 0.521560 + 3 N 0.521560 -0.082574 6.461579 -0.048736 0.349263 -0.011188 + 4 N 0.521560 -0.082574 -0.048736 6.461579 -0.011188 0.349263 + 5 N -0.082574 0.521560 0.349263 -0.011188 6.461579 -0.048736 + 6 N -0.082574 0.521560 -0.011188 0.349263 -0.048736 6.461579 + 7 H 0.425109 -0.000602 -0.024827 -0.024827 0.003008 0.003008 + 8 H -0.000602 0.425109 0.003008 0.003008 -0.024827 -0.024827 + 7 8 + 1 C 0.425109 -0.000602 + 2 C -0.000602 0.425109 + 3 N -0.024827 0.003008 + 4 N -0.024827 0.003008 + 5 N 0.003008 -0.024827 + 6 N 0.003008 -0.024827 + 7 H 0.534764 0.000021 + 8 H 0.000021 0.534764 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + 3 N 0.000000 0.000000 + 4 N 0.000000 0.000000 + 5 N 0.000000 0.000000 + 6 N 0.000000 0.000000 + 7 H 0.000000 0.000000 + 8 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.251825 0.000000 + 2 C 0.251825 0.000000 + 3 N -0.168085 0.000000 + 4 N -0.168085 0.000000 + 5 N -0.168085 0.000000 + 6 N -0.168085 0.000000 + 7 H 0.084345 0.000000 + 8 H 0.084345 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.336170 0.000000 + 2 C 0.336170 0.000000 + 3 N -0.168085 0.000000 + 4 N -0.168085 0.000000 + 5 N -0.168085 0.000000 + 6 N -0.168085 0.000000 + Electronic spatial extent (au): = 371.5689 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -33.0773 YY= -44.0438 ZZ= -27.9260 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.9384 YY= -9.0281 ZZ= 7.0897 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -30.2809 YYYY= -257.4886 ZZZZ= -180.6402 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -41.8895 XXZZ= -44.2537 YYZZ= -88.3808 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.128576748110D+02 E-N=-1.114834701630D+03 KE= 2.941834373279D+02 + Symmetry AG KE= 8.995058700796D+01 + Symmetry B1G KE= 3.040541852211D+00 + Symmetry B2G KE= 2.589740750057D+00 + Symmetry B3G KE= 5.292761442196D+01 + Symmetry AU KE= 2.129422857642D-17 + Symmetry B1U KE= 8.733934581213D+01 + Symmetry B2U KE= 5.591891564446D+01 + Symmetry B3U KE= 2.416691839096D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (B2U)--O -15.663225 22.126678 + 2 (AG)--O -15.663188 22.127684 + 3 (B3G)--O -15.662354 22.131742 + 4 (B1U)--O -15.662351 22.132098 + 5 (B1U)--O -11.343606 16.026064 + 6 (AG)--O -11.343571 16.026499 + 7 (AG)--O -1.443313 1.898515 + 8 (B2U)--O -1.338839 2.179792 + 9 (B1U)--O -1.192893 1.995512 + 10 (B3G)--O -1.026530 2.159583 + 11 (AG)--O -0.960094 1.805912 + 12 (B2U)--O -0.789794 1.848573 + 13 (AG)--O -0.750326 1.292410 + 14 (B1U)--O -0.698910 1.368272 + 15 (B3U)--O -0.645238 1.208346 + 16 (B2U)--O -0.562920 1.804414 + 17 (B1U)--O -0.531837 2.147726 + 18 (AG)--O -0.524718 1.824273 + 19 (B1G)--O -0.494740 1.520271 + 20 (B2G)--O -0.433141 1.294870 + 21 (B3G)--O -0.416195 2.172482 + 22 (AU)--V 0.035234 1.824348 + 23 (B3U)--V 0.085765 1.438911 + 24 (B1U)--V 0.204981 0.612724 + 25 (AG)--V 0.205132 0.641099 + 26 (B2G)--V 0.293657 1.911716 + 27 (B3G)--V 0.325884 1.660355 + 28 (AG)--V 0.353526 1.657892 + 29 (B2U)--V 0.433271 1.133510 + 30 (B1U)--V 0.482675 2.380637 + 31 (B1U)--V 0.513205 1.898162 + 32 (B3G)--V 0.606188 2.270439 + 33 (B3U)--V 0.646460 1.965619 + 34 (B2G)--V 0.684359 1.965246 + 35 (AG)--V 0.691377 2.149893 + 36 (B2U)--V 0.692705 2.661543 + 37 (AG)--V 0.724781 2.197325 + 38 (B1U)--V 0.832016 2.612587 + 39 (B2U)--V 0.872111 2.086775 + 40 (B3G)--V 0.898481 3.183945 + 41 (B1U)--V 0.913528 3.076833 + 42 (AG)--V 0.914008 2.398543 + 43 (AG)--V 0.963592 2.151961 + 44 (B1U)--V 0.973735 2.060135 + 45 (B1G)--V 0.977976 2.750579 + 46 (B3G)--V 1.026374 2.371511 + 47 (B3U)--V 1.035639 2.931376 + 48 (AU)--V 1.069042 2.935656 + 49 (AG)--V 1.093922 2.202717 + 50 (B1U)--V 1.096387 2.725228 + 51 (B2U)--V 1.138721 2.373524 + 52 (B3U)--V 1.160992 1.837025 + 53 (B2G)--V 1.176804 2.951337 + 54 (B1G)--V 1.279040 2.168425 + 55 (B2G)--V 1.292134 1.914458 + 56 (B3G)--V 1.350117 2.924321 + 57 (B1U)--V 1.382330 2.151257 + 58 (AU)--V 1.474876 2.325529 + 59 (B2U)--V 1.543690 2.990595 + 60 (AG)--V 1.576008 2.626899 + 61 (AG)--V 1.622255 2.496371 + 62 (B3G)--V 1.663829 2.847807 + 63 (B3U)--V 1.690468 2.558928 + 64 (B2U)--V 1.725189 2.623889 + 65 (B1G)--V 1.788330 2.804668 + 66 (B3G)--V 1.796877 2.955500 + 67 (B2U)--V 1.863549 3.473201 + 68 (AG)--V 1.894851 3.255747 + 69 (B1U)--V 1.898837 2.803451 + 70 (B2G)--V 1.979726 2.579025 + 71 (B3U)--V 1.983119 2.708508 + 72 (B1U)--V 2.024064 3.369052 + 73 (B1U)--V 2.182533 3.622306 + 74 (B2U)--V 2.316771 3.521103 + 75 (B3U)--V 2.364415 3.202882 + 76 (AG)--V 2.365524 3.690919 + 77 (B3G)--V 2.412894 3.997689 + 78 (B1G)--V 2.446662 3.361301 + 79 (AU)--V 2.519076 3.410121 + 80 (B2G)--V 2.552651 3.549031 + 81 (AG)--V 2.607741 4.357379 + 82 (B2U)--V 2.638352 4.264153 + 83 (B1U)--V 2.665355 4.269746 + 84 (B3G)--V 2.754438 3.911267 + 85 (AG)--V 2.769968 4.471897 + 86 (B2G)--V 2.813408 3.743570 + 87 (AU)--V 3.008577 3.963912 + 88 (B2U)--V 3.011147 4.522327 + 89 (AG)--V 3.080338 4.495459 + 90 (B1U)--V 3.108690 4.466776 + 91 (B1U)--V 3.201884 4.865156 + 92 (B3G)--V 3.221412 4.736350 + 93 (B3G)--V 3.431041 5.007556 + 94 (B1U)--V 3.765135 5.119809 + Orbital energies and kinetic energies (beta): + 1 2 + 1 (B2U)--O -15.663225 22.126678 + 2 (AG)--O -15.663188 22.127684 + 3 (B3G)--O -15.662354 22.131742 + 4 (B1U)--O -15.662351 22.132098 + 5 (B1U)--O -11.343606 16.026064 + 6 (AG)--O -11.343571 16.026499 + 7 (AG)--O -1.443313 1.898515 + 8 (B2U)--O -1.338839 2.179792 + 9 (B1U)--O -1.192893 1.995512 + 10 (B3G)--O -1.026530 2.159583 + 11 (AG)--O -0.960094 1.805912 + 12 (B2U)--O -0.789794 1.848573 + 13 (AG)--O -0.750326 1.292410 + 14 (B1U)--O -0.698910 1.368272 + 15 (B3U)--O -0.645238 1.208346 + 16 (B2U)--O -0.562920 1.804414 + 17 (B1U)--O -0.531837 2.147726 + 18 (AG)--O -0.524718 1.824273 + 19 (B1G)--O -0.494740 1.520271 + 20 (B2G)--O -0.433141 1.294870 + 21 (B3G)--O -0.416195 2.172482 + 22 (AU)--V 0.035234 1.824348 + 23 (B3U)--V 0.085765 1.438911 + 24 (B1U)--V 0.204981 0.612724 + 25 (AG)--V 0.205132 0.641099 + 26 (B2G)--V 0.293657 1.911716 + 27 (B3G)--V 0.325884 1.660355 + 28 (AG)--V 0.353526 1.657892 + 29 (B2U)--V 0.433271 1.133510 + 30 (B1U)--V 0.482675 2.380637 + 31 (B1U)--V 0.513205 1.898162 + 32 (B3G)--V 0.606188 2.270439 + 33 (B3U)--V 0.646460 1.965619 + 34 (B2G)--V 0.684359 1.965246 + 35 (AG)--V 0.691377 2.149893 + 36 (B2U)--V 0.692705 2.661543 + 37 (AG)--V 0.724781 2.197325 + 38 (B1U)--V 0.832016 2.612587 + 39 (B2U)--V 0.872111 2.086775 + 40 (B3G)--V 0.898481 3.183945 + 41 (B1U)--V 0.913528 3.076833 + 42 (AG)--V 0.914008 2.398543 + 43 (AG)--V 0.963592 2.151961 + 44 (B1U)--V 0.973735 2.060135 + 45 (B1G)--V 0.977976 2.750579 + 46 (B3G)--V 1.026374 2.371511 + 47 (B3U)--V 1.035639 2.931376 + 48 (AU)--V 1.069042 2.935656 + 49 (AG)--V 1.093922 2.202717 + 50 (B1U)--V 1.096387 2.725228 + 51 (B2U)--V 1.138721 2.373524 + 52 (B3U)--V 1.160992 1.837025 + 53 (B2G)--V 1.176804 2.951337 + 54 (B1G)--V 1.279040 2.168425 + 55 (B2G)--V 1.292134 1.914458 + 56 (B3G)--V 1.350117 2.924321 + 57 (B1U)--V 1.382330 2.151257 + 58 (AU)--V 1.474876 2.325529 + 59 (B2U)--V 1.543690 2.990595 + 60 (AG)--V 1.576008 2.626899 + 61 (AG)--V 1.622255 2.496371 + 62 (B3G)--V 1.663829 2.847807 + 63 (B3U)--V 1.690468 2.558928 + 64 (B2U)--V 1.725189 2.623889 + 65 (B1G)--V 1.788330 2.804668 + 66 (B3G)--V 1.796877 2.955500 + 67 (B2U)--V 1.863549 3.473201 + 68 (AG)--V 1.894851 3.255747 + 69 (B1U)--V 1.898837 2.803451 + 70 (B2G)--V 1.979726 2.579025 + 71 (B3U)--V 1.983119 2.708508 + 72 (B1U)--V 2.024064 3.369052 + 73 (B1U)--V 2.182533 3.622306 + 74 (B2U)--V 2.316771 3.521103 + 75 (B3U)--V 2.364415 3.202882 + 76 (AG)--V 2.365524 3.690919 + 77 (B3G)--V 2.412894 3.997689 + 78 (B1G)--V 2.446662 3.361301 + 79 (AU)--V 2.519076 3.410121 + 80 (B2G)--V 2.552651 3.549031 + 81 (AG)--V 2.607741 4.357379 + 82 (B2U)--V 2.638352 4.264153 + 83 (B1U)--V 2.665355 4.269746 + 84 (B3G)--V 2.754438 3.911267 + 85 (AG)--V 2.769968 4.471897 + 86 (B2G)--V 2.813408 3.743570 + 87 (AU)--V 3.008577 3.963912 + 88 (B2U)--V 3.011147 4.522327 + 89 (AG)--V 3.080338 4.495459 + 90 (B1U)--V 3.108690 4.466776 + 91 (B1U)--V 3.201884 4.865156 + 92 (B3G)--V 3.221412 4.736350 + 93 (B3G)--V 3.431041 5.007556 + 94 (B1U)--V 3.765135 5.119809 + Total kinetic energy from orbitals= 2.941834373279D+02 + Leave Link 601 at Thu Nov 5 22:16:08 2020, MaxMem= 16106127360 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\UMP5-FC\CC-pVDZ\C2H2N4\LOOS\05-Nov-2020\0\\#p + MP5/cc-pvdz pop=full unit=au\\tetrazine\\0,1\C,0,0.,0.,1.2605433129\C + ,0,0.,0.,-1.2605433129\N,0,1.1942113731,0.,0.661330014\N,0,-1.19421137 + 31,0.,0.661330014\N,0,1.1942113731,0.,-0.661330014\N,0,-1.1942113731,0 + .,-0.661330014\H,0,0.,0.,2.338174264\H,0,0.,0.,-2.338174264\\Version=E + S64L-G09RevD.01\State=1-AG\HF=-294.6157431\MP2=-295.5116661\MP3=-295.5 + 152\MP4D=-295.5415556\MP4DQ=-295.5142254\MP4SDTQ=-295.5743134\MP5=-295 + .5600125\PUHF=-294.6157431\PMP2-0=-295.5116661\PMP3-0=-295.5152\S2=0.\ + S2-1=0.\S2A=0.\RMSD=2.273e-09\PG=D02H [C2"(H1C1.C1H1),SG(N4)]\\@ + + + HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. + Job cpu time: 0 days 12 hours 15 minutes 45.7 seconds. + File lengths (MBytes): RWF= 50147 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Nov 5 22:16:08 2020. diff --git a/output/MP5/triazine_MP5.inp b/output/MP5/triazine_MP5.inp index 429394f..cdee781 100644 --- a/output/MP5/triazine_MP5.inp +++ b/output/MP5/triazine_MP5.inp @@ -1,4 +1,5 @@ %nproc=8 +%mem=120gb #p MP5/cc-pvdz pop=full unit=au triazine diff --git a/output/MP5/triazine_MP5.out b/output/MP5/triazine_MP5.out index d432cb3..5305b78 100644 --- a/output/MP5/triazine_MP5.out +++ b/output/MP5/triazine_MP5.out @@ -2,8 +2,8 @@ Input=triazine_MP5.inp Output=triazine_MP5.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145066/Gau-5343.inp" -scrdir="/mnt/beegfs/tmpdir/1145066/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5344. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145464/Gau-19781.inp" -scrdir="/mnt/beegfs/tmpdir/1145464/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 19782. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,10 +76,11 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 3-Nov-2020 + 5-Nov-2020 ****************************************** %nproc=8 Will use up to 8 processors via shared memory. + %mem=120gb ------------------------------- #p MP5/cc-pvdz pop=full unit=au ------------------------------- @@ -92,7 +93,7 @@ 9/5=5/16,15; 6/7=3/1; 99/5=1,9=1/99; - Leave Link 1 at Tue Nov 3 16:53:50 2020, MaxMem= 0 cpu: 0.3 + Leave Link 1 at Thu Nov 5 20:38:09 2020, MaxMem= 16106127360 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -------- triazine @@ -123,7 +124,7 @@ NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Tue Nov 3 16:53:51 2020, MaxMem= 33554432 cpu: 0.4 + Leave Link 101 at Thu Nov 5 20:38:09 2020, MaxMem= 16106127360 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -178,7 +179,7 @@ 9 1 0 2.054778 -1.186326 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4692960 6.4692960 3.2346480 - Leave Link 202 at Tue Nov 3 16:53:51 2020, MaxMem= 33554432 cpu: 0.3 + Leave Link 202 at Thu Nov 5 20:38:10 2020, MaxMem= 16106127360 cpu: 0.1 (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. @@ -201,7 +202,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Tue Nov 3 16:53:52 2020, MaxMem= 33554432 cpu: 0.4 + Leave Link 301 at Thu Nov 5 20:38:10 2020, MaxMem= 16106127360 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -209,10 +210,10 @@ One-electron integral symmetry used in STVInt NBasis= 99 RedAO= T EigKep= 6.27D-03 NBF= 41 11 31 16 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 41 11 31 16 - Leave Link 302 at Tue Nov 3 16:54:26 2020, MaxMem= 33554432 cpu: 33.6 + Leave Link 302 at Thu Nov 5 20:38:10 2020, MaxMem= 16106127360 cpu: 1.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Tue Nov 3 16:54:28 2020, MaxMem= 33554432 cpu: 1.5 + Leave Link 303 at Thu Nov 5 20:38:10 2020, MaxMem= 16106127360 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. @@ -254,14 +255,14 @@ (E') (E') (A2') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Leave Link 401 at Tue Nov 3 16:54:57 2020, MaxMem= 33554432 cpu: 28.9 + Leave Link 401 at Thu Nov 5 20:38:10 2020, MaxMem= 16106127360 cpu: 2.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=15530025. - IVT= 53863 IEndB= 53863 NGot= 33554432 MDV= 27068203 - LenX= 27068203 LenY= 27056737 + IVT= 53863 IEndB= 53863 NGot= 16106127360 MDV= 16099641131 + LenX= 16099641131 LenY= 16099629665 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. @@ -273,9 +274,9 @@ Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: - E= -278.599169043170 + E= -278.599169043171 DIIS: error= 3.06D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -278.599169043170 IErMin= 1 ErrMin= 3.06D-02 + NSaved= 1 IEnMin= 1 EnMin= -278.599169043171 IErMin= 1 ErrMin= 3.06D-02 ErrMax= 3.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-01 BMatP= 7.46D-01 IDIUse=3 WtCom= 6.94D-01 WtEn= 3.06D-01 Coeff-Com: 0.100D+01 @@ -287,9 +288,9 @@ RMSDP=4.47D-03 MaxDP=6.46D-02 OVMax= 8.26D-02 Cycle 2 Pass 1 IDiag 1: - E= -278.707202398900 Delta-E= -0.108033355730 Rises=F Damp=F + E= -278.707202398901 Delta-E= -0.108033355731 Rises=F Damp=F DIIS: error= 7.13D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -278.707202398900 IErMin= 2 ErrMin= 7.13D-03 + NSaved= 2 IEnMin= 2 EnMin= -278.707202398901 IErMin= 2 ErrMin= 7.13D-03 ErrMax= 7.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-02 BMatP= 7.46D-01 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.13D-02 Coeff-Com: 0.940D-01 0.906D+00 @@ -300,9 +301,9 @@ RMSDP=1.13D-03 MaxDP=1.89D-02 DE=-1.08D-01 OVMax= 2.82D-02 Cycle 3 Pass 1 IDiag 1: - E= -278.715901925053 Delta-E= -0.008699526154 Rises=F Damp=F + E= -278.715901925052 Delta-E= -0.008699526151 Rises=F Damp=F DIIS: error= 3.25D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -278.715901925053 IErMin= 3 ErrMin= 3.25D-03 + NSaved= 3 IEnMin= 3 EnMin= -278.715901925052 IErMin= 3 ErrMin= 3.25D-03 ErrMax= 3.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-03 BMatP= 4.56D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.25D-02 Coeff-Com: -0.258D-01 0.237D+00 0.789D+00 @@ -313,9 +314,9 @@ RMSDP=2.75D-04 MaxDP=5.56D-03 DE=-8.70D-03 OVMax= 6.37D-03 Cycle 4 Pass 1 IDiag 1: - E= -278.717242545569 Delta-E= -0.001340620516 Rises=F Damp=F + E= -278.717242545568 Delta-E= -0.001340620515 Rises=F Damp=F DIIS: error= 6.25D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -278.717242545569 IErMin= 4 ErrMin= 6.25D-04 + NSaved= 4 IEnMin= 4 EnMin= -278.717242545568 IErMin= 4 ErrMin= 6.25D-04 ErrMax= 6.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-05 BMatP= 6.91D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.25D-03 Coeff-Com: -0.289D-02-0.966D-02 0.174D-01 0.995D+00 @@ -326,9 +327,9 @@ RMSDP=7.48D-05 MaxDP=1.51D-03 DE=-1.34D-03 OVMax= 3.19D-03 Cycle 5 Pass 1 IDiag 1: - E= -278.717299084105 Delta-E= -0.000056538535 Rises=F Damp=F + E= -278.717299084107 Delta-E= -0.000056538539 Rises=F Damp=F DIIS: error= 2.17D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -278.717299084105 IErMin= 5 ErrMin= 2.17D-04 + NSaved= 5 IEnMin= 5 EnMin= -278.717299084107 IErMin= 5 ErrMin= 2.17D-04 ErrMax= 2.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-05 BMatP= 9.85D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03 Coeff-Com: 0.139D-02-0.159D-01-0.738D-01 0.102D+00 0.987D+00 @@ -339,9 +340,9 @@ RMSDP=3.37D-05 MaxDP=5.08D-04 DE=-5.65D-05 OVMax= 1.40D-03 Cycle 6 Pass 1 IDiag 1: - E= -278.717313335750 Delta-E= -0.000014251645 Rises=F Damp=F + E= -278.717313335747 Delta-E= -0.000014251640 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -278.717313335750 IErMin= 6 ErrMin= 1.60D-04 + NSaved= 6 IEnMin= 6 EnMin= -278.717313335747 IErMin= 6 ErrMin= 1.60D-04 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-06 BMatP= 2.77D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: 0.298D-03 0.369D-02-0.463D-02-0.793D-01-0.219D+00 0.130D+01 @@ -352,7 +353,7 @@ RMSDP=2.19D-05 MaxDP=4.05D-04 DE=-1.43D-05 OVMax= 1.19D-03 Cycle 7 Pass 1 IDiag 1: - E= -278.717318061825 Delta-E= -0.000004726075 Rises=F Damp=F + E= -278.717318061825 Delta-E= -0.000004726078 Rises=F Damp=F DIIS: error= 7.18D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -278.717318061825 IErMin= 7 ErrMin= 7.18D-05 ErrMax= 7.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 4.62D-06 @@ -394,9 +395,9 @@ RMSDP=2.28D-07 MaxDP=2.39D-06 DE=-1.78D-08 OVMax= 7.97D-06 Cycle 10 Pass 1 IDiag 1: - E= -278.717319389289 Delta-E= -0.000000000162 Rises=F Damp=F + E= -278.717319389291 Delta-E= -0.000000000165 Rises=F Damp=F DIIS: error= 5.35D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -278.717319389289 IErMin=10 ErrMin= 5.35D-08 + NSaved=10 IEnMin=10 EnMin= -278.717319389291 IErMin=10 ErrMin= 5.35D-08 ErrMax= 5.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-12 BMatP= 2.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-05-0.407D-04-0.228D-03-0.525D-03 0.285D-02 0.905D-02 @@ -405,12 +406,12 @@ Coeff: -0.310D-01 0.826D-01-0.318D+00 0.126D+01 Gap= 0.533 Goal= None Shift= 0.000 Gap= 0.533 Goal= None Shift= 0.000 - RMSDP=2.55D-08 MaxDP=2.40D-07 DE=-1.62D-10 OVMax= 7.17D-07 + RMSDP=2.55D-08 MaxDP=2.40D-07 DE=-1.65D-10 OVMax= 7.17D-07 Cycle 11 Pass 1 IDiag 1: - E= -278.717319389288 Delta-E= 0.000000000001 Rises=F Damp=F + E= -278.717319389288 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 7.66D-09 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=10 EnMin= -278.717319389289 IErMin=11 ErrMin= 7.66D-09 + NSaved=11 IEnMin=10 EnMin= -278.717319389291 IErMin=11 ErrMin= 7.66D-09 ErrMax= 7.66D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-14 BMatP= 2.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.891D-06 0.638D-05 0.365D-04 0.704D-04-0.446D-03-0.129D-02 @@ -419,7 +420,7 @@ Coeff: 0.464D-02-0.129D-01 0.545D-01-0.301D+00 0.126D+01 Gap= 0.533 Goal= None Shift= 0.000 Gap= 0.533 Goal= None Shift= 0.000 - RMSDP=3.52D-09 MaxDP=4.37D-08 DE= 1.48D-12 OVMax= 5.81D-08 + RMSDP=3.52D-09 MaxDP=4.37D-08 DE= 3.47D-12 OVMax= 5.81D-08 SCF Done: E(UHF) = -278.717319389 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0013 @@ -428,7 +429,7 @@ KE= 2.783547094860D+02 PE=-1.075797213163D+03 EE= 3.066174577640D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Tue Nov 3 17:03:47 2020, MaxMem= 33554432 cpu: 529.9 + Leave Link 502 at Thu Nov 5 20:38:11 2020, MaxMem= 16106127360 cpu: 7.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 @@ -440,11 +441,11 @@ Range of M.O.s used for correlation: 7 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 6 NFV= 0 NROrb= 93 NOA= 15 NOB= 15 NVA= 78 NVB= 78 - Leave Link 801 at Tue Nov 3 17:03:52 2020, MaxMem= 33554432 cpu: 4.7 + Leave Link 801 at Thu Nov 5 20:38:12 2020, MaxMem= 16106127360 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) - Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1. + Open-shell transformation, MDV= 16106127360 ITran=5 ISComp=1. Semi-Direct transformation. - ModeAB= 4 MOrb= 93 LenV= 33126627 + ModeAB= 4 MOrb= 93 LenV= 16105699555 LASXX= 9836646 LTotXX= 9836646 LenRXX= 28942287 LTotAB= 19105641 MaxLAS= 14162040 LenRXY= 0 NonZer= 38778933 LenScr= 58392576 LnRSAI= 28022760 @@ -452,6 +453,7 @@ MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 8 JobTyp=1 Pass 1: I= 1 to 93. + (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. @@ -465,7 +467,7 @@ Begin second half transformation for I= 90. Complete sort for second half transformation. Second half transformation complete. - ModeAB= 4 MOrb= 93 LenV= 33126627 + ModeAB= 4 MOrb= 93 LenV= 16105699555 LASXX= 9836646 LTotXX= 9836646 LenRXX= 9836646 LTotAB= 0 MaxLAS= 14162040 LenRXY= 0 NonZer= 19673292 LenScr= 30146560 LnRSAI= 28022760 @@ -473,6 +475,7 @@ MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 8 JobTyp=2 Pass 1: I= 1 to 93. + (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. @@ -494,9 +497,9 @@ E2 = -0.8505192823D+00 EUMP2 = -0.27956783867157D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.27871731939D+03 E(PMP2)= -0.27956783867D+03 - Leave Link 804 at Tue Nov 3 17:56:26 2020, MaxMem= 33554432 cpu: 3153.6 + Leave Link 804 at Thu Nov 5 20:38:18 2020, MaxMem= 16106127360 cpu: 50.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) - CIDS: MDV= 33554432. + CIDS: MDV= 16106127360. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=F. @@ -507,7 +510,7 @@ MP4(D)= -0.21713223D-01 MP4(S)= -0.10090077D-01 MP4(R+Q)= 0.22546701D-01 - Time for triples= 645.23 seconds. + Time for triples= 424.25 seconds. MP4(T)= -0.43868062D-01 E3= -0.13073857D-01 EUMP3= -0.27958091253D+03 E4(DQ)= 0.83347755D-03 UMP4(DQ)= -0.27958007905D+03 @@ -529,18 +532,7760 @@ s+1 to s+5 0.00000 0.00000 -278.717319 s+1 to s+6 0.00000 0.00000 -278.717319 - Leave Link 916 at Tue Nov 3 18:10:36 2020, MaxMem= 33554432 cpu: 849.6 + Leave Link 916 at Thu Nov 5 20:39:27 2020, MaxMem= 16106127360 cpu: 539.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) - UMP5: MDV= 33554432. + UMP5: MDV=**********. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 MP5 === Saving the triples amplitudes on disk, using 807066260 words of disk space. - Time for triples= 2842.34 seconds. + Time for triples= 2422.16 seconds. Disk space used for TT scratch files : 1601613000 words E5TTaaa = 0.24627453D-04 - Memory failure in Transp: NI= 78 NJ= 20533500 MDV= 33554246. - Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Wed Nov 4 02:14:39 2020. - Job cpu time: 0 days 9 hours 20 minutes 48.1 seconds. - File lengths (MBytes): RWF= 43758 Int= 0 D2E= 0 Chk= 1 Scr= 1 + E5TTaab = -0.12223585D-02 + E5TTabb = -0.12223585D-02 + E5TTbbb = 0.24627453D-04 + E5TT = -0.23954621D-02 + E5TQ2 = 0.11069054D-01 + EQQ2 = -0.66050101D-02 + EMP5QQ(I) = 0.16413147722D-02 + Time for triples= 3204.12 seconds. + EMP5DT = 0.57664236531D-02 + EMP5(ST+TQ(I)) = 0.44656182817D-02 + EMP5DQ = 0.21277966583D-02 + EMP5DD = -0.41541694861D-02 + EMP5SS = -0.24466953379D-02 + EMP5SD = 0.18129048620D-02 + DEMP5 = 0.11281775026D-01 MP5 = -0.27962275542D+03 + Pade Approximates from MP energies + [1,0] = -0.27958111663D+03 + [1,1] = -0.27956357095D+03 + [2,1] = -0.27962734814D+03 + Leave Link 915 at Thu Nov 5 22:25:38 2020, MaxMem= 16106127360 cpu: 48208.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') + (E') (E') (A1') (A2') (E') (E') (A2") (A1') (E') + (E') (E") (E") + Virtual (E") (E") (A1') (E') (E') (A2") (E') (E') (A1') + (A2') (E') (E') (A2") (E') (E') (A1') (E") (E") + (E') (E') (E') (E') (A1') (A2') (A1') (E') (E') + (A1') (E") (E") (A2") (E') (E') (A2") (A1") (E") + (E") (A2') (E') (E') (A1') (E") (E") (A1') (E') + (E') (A2') (E') (E') (A2") (E') (E') (E") (E") + (A1') (E') (E') (E') (E') (E") (E") (A1') (A2') + (E") (E") (E') (E') (A2") (A1") (E') (E') (A1') + (E') (E') (A2') (E') (E') (A1') + Beta Orbitals: + Occupied (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') + (E') (E') (A1') (A2') (E') (E') (A2") (A1') (E') + (E') (E") (E") + Virtual (E") (E") (A1') (E') (E') (A2") (E') (E') (A1') + (A2') (E') (E') (A2") (E') (E') (A1') (E") (E") + (E') (E') (E') (E') (A1') (A2') (A1') (E') (E') + (A1') (E") (E") (A2") (E') (E') (A2") (A1") (E") + (E") (A2') (E') (E') (A1') (E") (E") (A1') (E') + (E') (A2') (E') (E') (A2") (E') (E') (E") (E") + (A1') (E') (E') (E') (E') (E") (E") (A1') (A2') + (E") (E") (E') (E') (A2") (A1") (E') (E') (A1') + (E') (E') (A2') (E') (E') (A1') + The electronic state is 1-A1'. + Alpha occ. eigenvalues -- -15.58794 -15.58794 -15.58790 -11.34352 -11.34352 + Alpha occ. eigenvalues -- -11.34351 -1.36405 -1.21584 -1.21584 -0.93034 + Alpha occ. eigenvalues -- -0.93034 -0.75983 -0.74273 -0.61192 -0.61192 + Alpha occ. eigenvalues -- -0.60813 -0.57435 -0.43666 -0.43666 -0.43544 + Alpha occ. eigenvalues -- -0.43544 + Alpha virt. eigenvalues -- 0.09798 0.09798 0.20525 0.22144 0.22144 + Alpha virt. eigenvalues -- 0.31071 0.38389 0.38389 0.39783 0.45294 + Alpha virt. eigenvalues -- 0.53884 0.53884 0.63827 0.69420 0.69420 + Alpha virt. eigenvalues -- 0.70162 0.71408 0.71408 0.75493 0.75493 + Alpha virt. eigenvalues -- 0.91532 0.91532 0.91745 0.94643 0.97023 + Alpha virt. eigenvalues -- 1.04454 1.04454 1.05833 1.07508 1.07508 + Alpha virt. eigenvalues -- 1.10349 1.16657 1.16657 1.20731 1.23670 + Alpha virt. eigenvalues -- 1.31016 1.31016 1.32114 1.37102 1.37102 + Alpha virt. eigenvalues -- 1.53105 1.53565 1.53565 1.63804 1.72438 + Alpha virt. eigenvalues -- 1.72438 1.77403 1.79367 1.79367 1.90141 + Alpha virt. eigenvalues -- 1.92982 1.92982 1.99833 1.99833 2.04583 + Alpha virt. eigenvalues -- 2.16873 2.16873 2.39645 2.39645 2.41575 + Alpha virt. eigenvalues -- 2.41575 2.47070 2.51340 2.53956 2.53956 + Alpha virt. eigenvalues -- 2.56590 2.56590 2.67385 2.94809 2.95306 + Alpha virt. eigenvalues -- 2.95306 3.03365 3.10946 3.10946 3.25618 + Alpha virt. eigenvalues -- 3.27445 3.27445 3.57941 + Beta occ. eigenvalues -- -15.58794 -15.58794 -15.58790 -11.34352 -11.34352 + Beta occ. eigenvalues -- -11.34351 -1.36405 -1.21584 -1.21584 -0.93034 + Beta occ. eigenvalues -- -0.93034 -0.75983 -0.74273 -0.61192 -0.61192 + Beta occ. eigenvalues -- -0.60813 -0.57435 -0.43666 -0.43666 -0.43544 + Beta occ. eigenvalues -- -0.43544 + Beta virt. eigenvalues -- 0.09798 0.09798 0.20525 0.22144 0.22144 + Beta virt. eigenvalues -- 0.31071 0.38389 0.38389 0.39783 0.45294 + Beta virt. eigenvalues -- 0.53884 0.53884 0.63827 0.69420 0.69420 + Beta virt. eigenvalues -- 0.70162 0.71408 0.71408 0.75493 0.75493 + Beta virt. eigenvalues -- 0.91532 0.91532 0.91745 0.94643 0.97023 + Beta virt. eigenvalues -- 1.04454 1.04454 1.05833 1.07508 1.07508 + Beta virt. eigenvalues -- 1.10349 1.16657 1.16657 1.20731 1.23670 + Beta virt. eigenvalues -- 1.31016 1.31016 1.32114 1.37102 1.37102 + Beta virt. eigenvalues -- 1.53105 1.53565 1.53565 1.63804 1.72438 + Beta virt. eigenvalues -- 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2 C 0.003155 0.003155 0.431033 + 3 C 0.431033 0.003155 0.003155 + 4 N -0.000249 -0.028416 -0.028416 + 5 N -0.028416 -0.000249 -0.028416 + 6 N -0.028416 -0.028416 -0.000249 + 7 H 0.553778 -0.000204 -0.000204 + 8 H -0.000204 0.553778 -0.000204 + 9 H -0.000204 -0.000204 0.553778 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 9 + 1 C 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 + 3 C 0.000000 0.000000 0.000000 + 4 N 0.000000 0.000000 0.000000 + 5 N 0.000000 0.000000 0.000000 + 6 N 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 + 9 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.302222 0.000000 + 2 C 0.302222 0.000000 + 3 C 0.302222 0.000000 + 4 N -0.368588 0.000000 + 5 N -0.368588 0.000000 + 6 N -0.368588 0.000000 + 7 H 0.066367 0.000000 + 8 H 0.066367 0.000000 + 9 H 0.066367 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.368588 0.000000 + 2 C 0.368588 0.000000 + 3 C 0.368588 0.000000 + 4 N -0.368588 0.000000 + 5 N -0.368588 0.000000 + 6 N -0.368588 0.000000 + Electronic spatial extent (au): = 385.8194 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -34.7043 YY= -34.7043 ZZ= -34.1069 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.1992 YY= -0.1992 ZZ= 0.3983 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 16.8545 ZZZ= 0.0000 XYY= 0.0000 + XXY= -16.8545 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -233.1413 YYYY= -233.1413 ZZZZ= -32.0463 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -77.7138 XXZZ= -45.9930 YYZZ= -45.9930 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.121077265237D+02 E-N=-1.075797213506D+03 KE= 2.783547094860D+02 + Symmetry A1 KE= 1.765402979743D+02 + Symmetry A2 KE= 2.747297182901D+00 + Symmetry B1 KE= 9.405655354916D+01 + Symmetry B2 KE= 5.010560779604D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (E')--O -15.587938 22.125262 + 2 (E')--O -15.587938 22.125262 + 3 (A1')--O -15.587897 22.126016 + 4 (E')--O -11.343516 16.029589 + 5 (E')--O -11.343516 16.029589 + 6 (A1')--O -11.343513 16.027792 + 7 (A1')--O -1.364052 1.800281 + 8 (E')--O -1.215837 2.063936 + 9 (E')--O -1.215837 2.063936 + 10 (E')--O -0.930336 1.732150 + 11 (E')--O -0.930336 1.732150 + 12 (A1')--O -0.759828 1.080607 + 13 (A2')--O -0.742730 1.757066 + 14 (E')--O -0.611917 1.404903 + 15 (E')--O -0.611917 1.404903 + 16 (A2")--O -0.608129 1.131632 + 17 (A1')--O -0.574355 1.964244 + 18 (E')--O -0.436660 1.915369 + 19 (E')--O -0.436660 1.915369 + 20 (E")--O -0.435442 1.373649 + 21 (E")--O -0.435442 1.373649 + 22 (E")--V 0.097980 1.434427 + 23 (E")--V 0.097980 1.434427 + 24 (A1')--V 0.205251 0.655150 + 25 (E')--V 0.221439 0.606056 + 26 (E')--V 0.221439 0.606056 + 27 (A2")--V 0.310709 1.671225 + 28 (E')--V 0.383890 1.437921 + 29 (E')--V 0.383890 1.437921 + 30 (A1')--V 0.397832 1.345366 + 31 (A2')--V 0.452944 0.748635 + 32 (E')--V 0.538843 2.031793 + 33 (E')--V 0.538843 2.031793 + 34 (A2")--V 0.638269 2.054974 + 35 (E')--V 0.694201 1.935180 + 36 (E')--V 0.694201 1.935180 + 37 (A1')--V 0.701616 1.779905 + 38 (E")--V 0.714079 1.959173 + 39 (E")--V 0.714079 1.959173 + 40 (E')--V 0.754932 2.414041 + 41 (E')--V 0.754932 2.414041 + 42 (E')--V 0.915316 1.868847 + 43 (E')--V 0.915316 1.868847 + 44 (A1')--V 0.917452 3.746971 + 45 (A2')--V 0.946426 3.367029 + 46 (A1')--V 0.970229 2.347251 + 47 (E')--V 1.044541 2.270500 + 48 (E')--V 1.044541 2.270500 + 49 (A1')--V 1.058325 2.074505 + 50 (E")--V 1.075084 2.860745 + 51 (E")--V 1.075084 2.860745 + 52 (A2")--V 1.103494 1.816546 + 53 (E')--V 1.166574 2.632593 + 54 (E')--V 1.166574 2.632593 + 55 (A2")--V 1.207310 2.947667 + 56 (A1")--V 1.236696 2.001654 + 57 (E")--V 1.310160 1.925461 + 58 (E")--V 1.310160 1.925461 + 59 (A2')--V 1.321136 2.298637 + 60 (E')--V 1.371019 2.417507 + 61 (E')--V 1.371019 2.417507 + 62 (A1')--V 1.531047 2.484735 + 63 (E")--V 1.535646 2.455502 + 64 (E")--V 1.535646 2.455502 + 65 (A1')--V 1.638039 2.444280 + 66 (E')--V 1.724379 2.739133 + 67 (E')--V 1.724379 2.739133 + 68 (A2')--V 1.774028 2.978616 + 69 (E')--V 1.793671 2.809743 + 70 (E')--V 1.793671 2.809743 + 71 (A2")--V 1.901408 2.492385 + 72 (E')--V 1.929816 3.118014 + 73 (E')--V 1.929816 3.118014 + 74 (E")--V 1.998331 2.556779 + 75 (E")--V 1.998331 2.556779 + 76 (A1')--V 2.045827 3.448951 + 77 (E')--V 2.168728 3.662143 + 78 (E')--V 2.168728 3.662143 + 79 (E')--V 2.396446 3.959442 + 80 (E')--V 2.396446 3.959442 + 81 (E")--V 2.415753 3.286941 + 82 (E")--V 2.415753 3.286941 + 83 (A1')--V 2.470696 3.957905 + 84 (A2')--V 2.513395 3.847761 + 85 (E")--V 2.539564 3.425905 + 86 (E")--V 2.539564 3.425905 + 87 (E')--V 2.565903 3.915647 + 88 (E')--V 2.565903 3.915647 + 89 (A2")--V 2.673848 3.542787 + 90 (A1")--V 2.948088 3.831153 + 91 (E')--V 2.953064 4.679693 + 92 (E')--V 2.953064 4.679693 + 93 (A1')--V 3.033653 4.459043 + 94 (E')--V 3.109459 4.445785 + 95 (E')--V 3.109459 4.445785 + 96 (A2')--V 3.256176 4.936040 + 97 (E')--V 3.274451 4.777966 + 98 (E')--V 3.274451 4.777966 + 99 (A1')--V 3.579410 4.818099 + Orbital energies and kinetic energies (beta): + 1 2 + 1 (E')--O -15.587938 22.125262 + 2 (E')--O -15.587938 22.125262 + 3 (A1')--O -15.587897 22.126016 + 4 (E')--O -11.343516 16.029589 + 5 (E')--O -11.343516 16.029589 + 6 (A1')--O -11.343513 16.027792 + 7 (A1')--O -1.364052 1.800281 + 8 (E')--O -1.215837 2.063936 + 9 (E')--O -1.215837 2.063936 + 10 (E')--O -0.930336 1.732150 + 11 (E')--O -0.930336 1.732150 + 12 (A1')--O -0.759828 1.080607 + 13 (A2')--O -0.742730 1.757066 + 14 (E')--O -0.611917 1.404903 + 15 (E')--O -0.611917 1.404903 + 16 (A2")--O -0.608129 1.131632 + 17 (A1')--O -0.574355 1.964244 + 18 (E')--O -0.436660 1.915369 + 19 (E')--O -0.436660 1.915369 + 20 (E")--O -0.435442 1.373649 + 21 (E")--O -0.435442 1.373649 + 22 (E")--V 0.097980 1.434427 + 23 (E")--V 0.097980 1.434427 + 24 (A1')--V 0.205251 0.655150 + 25 (E')--V 0.221439 0.606056 + 26 (E')--V 0.221439 0.606056 + 27 (A2")--V 0.310709 1.671225 + 28 (E')--V 0.383890 1.437921 + 29 (E')--V 0.383890 1.437921 + 30 (A1')--V 0.397832 1.345366 + 31 (A2')--V 0.452944 0.748635 + 32 (E')--V 0.538843 2.031793 + 33 (E')--V 0.538843 2.031793 + 34 (A2")--V 0.638269 2.054974 + 35 (E')--V 0.694201 1.935180 + 36 (E')--V 0.694201 1.935180 + 37 (A1')--V 0.701616 1.779905 + 38 (E")--V 0.714079 1.959173 + 39 (E")--V 0.714079 1.959173 + 40 (E')--V 0.754932 2.414041 + 41 (E')--V 0.754932 2.414041 + 42 (E')--V 0.915316 1.868847 + 43 (E')--V 0.915316 1.868847 + 44 (A1')--V 0.917452 3.746971 + 45 (A2')--V 0.946426 3.367029 + 46 (A1')--V 0.970229 2.347251 + 47 (E')--V 1.044541 2.270500 + 48 (E')--V 1.044541 2.270500 + 49 (A1')--V 1.058325 2.074505 + 50 (E")--V 1.075084 2.860745 + 51 (E")--V 1.075084 2.860745 + 52 (A2")--V 1.103494 1.816546 + 53 (E')--V 1.166574 2.632593 + 54 (E')--V 1.166574 2.632593 + 55 (A2")--V 1.207310 2.947667 + 56 (A1")--V 1.236696 2.001654 + 57 (E")--V 1.310160 1.925461 + 58 (E")--V 1.310160 1.925461 + 59 (A2')--V 1.321136 2.298637 + 60 (E')--V 1.371019 2.417507 + 61 (E')--V 1.371019 2.417507 + 62 (A1')--V 1.531047 2.484735 + 63 (E")--V 1.535646 2.455502 + 64 (E")--V 1.535646 2.455502 + 65 (A1')--V 1.638039 2.444280 + 66 (E')--V 1.724379 2.739133 + 67 (E')--V 1.724379 2.739133 + 68 (A2')--V 1.774028 2.978616 + 69 (E')--V 1.793671 2.809743 + 70 (E')--V 1.793671 2.809743 + 71 (A2")--V 1.901408 2.492385 + 72 (E')--V 1.929816 3.118014 + 73 (E')--V 1.929816 3.118014 + 74 (E")--V 1.998331 2.556779 + 75 (E")--V 1.998331 2.556779 + 76 (A1')--V 2.045827 3.448951 + 77 (E')--V 2.168728 3.662143 + 78 (E')--V 2.168728 3.662143 + 79 (E')--V 2.396446 3.959442 + 80 (E')--V 2.396446 3.959442 + 81 (E")--V 2.415753 3.286941 + 82 (E")--V 2.415753 3.286941 + 83 (A1')--V 2.470696 3.957905 + 84 (A2')--V 2.513395 3.847761 + 85 (E")--V 2.539564 3.425905 + 86 (E")--V 2.539564 3.425905 + 87 (E')--V 2.565903 3.915647 + 88 (E')--V 2.565903 3.915647 + 89 (A2")--V 2.673848 3.542787 + 90 (A1")--V 2.948088 3.831153 + 91 (E')--V 2.953064 4.679693 + 92 (E')--V 2.953064 4.679693 + 93 (A1')--V 3.033653 4.459043 + 94 (E')--V 3.109459 4.445785 + 95 (E')--V 3.109459 4.445785 + 96 (A2')--V 3.256176 4.936040 + 97 (E')--V 3.274451 4.777966 + 98 (E')--V 3.274451 4.777966 + 99 (A1')--V 3.579410 4.818099 + Total kinetic energy from orbitals= 2.783547094860D+02 + Leave Link 601 at Thu Nov 5 22:25:38 2020, MaxMem= 16106127360 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\UMP5-FC\CC-pVDZ\C3H3N3\LOOS\05-Nov-2020\0\\#p + MP5/cc-pvdz pop=full unit=au\\triazine\\0,1\C,0,0.,-1.1187585773,-0.6 + 459155688\C,0,0.,0.,1.2918311323\C,0,0.,1.1187585773,-0.6459155688\N,0 + ,0.,-1.1886628919,0.6862748403\N,0,0.,1.1886628919,0.6862748403\N,0,0. + ,0.,-1.3725496805\H,0,0.,2.054777691,-1.1863264528\H,0,0.,-2.054777691 + ,-1.1863264528\H,0,0.,0.,2.3726529056\\Version=ES64L-G09RevD.01\State= + 1-A1'\HF=-278.7173194\MP2=-279.5678387\MP3=-279.5809125\MP4D=-279.6026 + 258\MP4DQ=-279.5800791\MP4SDTQ=-279.6340372\MP5=-279.6227554\PUHF=-278 + .7173194\PMP2-0=-279.5678387\PMP3-0=-279.5809125\S2=0.\S2-1=0.\S2A=0.\ + RMSD=3.518e-09\PG=D03H [3C2(N1.C1H1)]\\@ + + + When I told the people of Northern Ireland that I was + an atheist, a woman in the audience stood up and said, + "Yes, but is it the God of the Catholics or the God + of the Protestants in whom you don't believe?" + -- Quentin Crisp + Job cpu time: 0 days 13 hours 33 minutes 34.7 seconds. + File lengths (MBytes): RWF= 61178 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Nov 5 22:25:38 2020.