From 0dbdc032c1a2a262ec4e77905f90e152aa9b1b6b Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Mon, 1 Apr 2019 14:47:40 +0200 Subject: [PATCH] N2 and O2 --- G09/Large_core/Atoms/v5z/Be.out | 4907 ++++++++++++++++++++++ G09/Large_core/Atoms/v5z/slurm-42443.out | 24 + G09/Large_core/Molecules/v5z/C2H2.out | 100 + G09/O2/O_v5z.out | 4789 +++++++++++++++++++++ G09/O2/O_vdz.out | 794 ++++ G09/O2/O_vqz.out | 2453 +++++++++++ G09/O2/O_vtz.out | 1249 ++++++ 7 files changed, 14316 insertions(+) create mode 100644 G09/O2/O_vdz.out create mode 100644 G09/O2/O_vqz.out create mode 100644 G09/O2/O_vtz.out diff --git a/G09/Large_core/Atoms/v5z/Be.out b/G09/Large_core/Atoms/v5z/Be.out index bd56e63..bf18ac7 100644 --- a/G09/Large_core/Atoms/v5z/Be.out +++ b/G09/Large_core/Atoms/v5z/Be.out @@ -437,3 +437,4910 @@ (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.14573010935D+02 E(PMP2)= -0.14602896985D+02 Leave Link 804 at Mon Apr 1 13:38:21 2019, MaxMem= 13421772800 cpu: 77.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=25232586. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.84585901D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.8908626D-03 conv= 1.00D-05. + RLE energy= -0.0290459783 + E3= -0.75942219D-02 EROMP3= -0.14610491207D+02 + E4(SDQ)= -0.42610189D-02 ROMP4(SDQ)= -0.14614752226D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.29021682E-01 E(Corr)= -14.602032617 + NORM(A)= 0.10134462D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.2884453D-02 conv= 1.00D-05. + RLE energy= -0.0293334968 + DE(Corr)= -0.36354632E-01 E(CORR)= -14.609365567 Delta=-7.33D-03 + NORM(A)= 0.10138313D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.1681805D-02 conv= 1.00D-05. + RLE energy= -0.1508334714 + DE(Corr)= -0.36531629E-01 E(CORR)= -14.609542564 Delta=-1.77D-04 + NORM(A)= 0.16686421D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.0082743D-01 conv= 1.00D-05. + RLE energy= -0.0522345025 + DE(Corr)= -0.87363836E-01 E(CORR)= -14.660374771 Delta=-5.08D-02 + NORM(A)= 0.10695953D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.9195132D-02 conv= 1.00D-05. + RLE energy= -0.0391668073 + DE(Corr)= -0.49747407E-01 E(CORR)= -14.622758342 Delta= 3.76D-02 + NORM(A)= 0.10316276D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.0458492D-02 conv= 1.00D-05. + RLE energy= -0.0464157250 + DE(Corr)= -0.42285598E-01 E(CORR)= -14.615296534 Delta= 7.46D-03 + NORM(A)= 0.10505079D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5839896D-03 conv= 1.00D-05. + RLE energy= -0.0458956540 + DE(Corr)= -0.46252328E-01 E(CORR)= -14.619263264 Delta=-3.97D-03 + NORM(A)= 0.10489895D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.9107092D-04 conv= 1.00D-05. + RLE energy= -0.0461033621 + DE(Corr)= -0.45979202E-01 E(CORR)= -14.618990138 Delta= 2.73D-04 + NORM(A)= 0.10495897D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7133437D-04 conv= 1.00D-05. + RLE energy= -0.0460617165 + DE(Corr)= -0.46084568E-01 E(CORR)= -14.619095504 Delta=-1.05D-04 + NORM(A)= 0.10494705D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8356536D-05 conv= 1.00D-05. + RLE energy= -0.0460654974 + DE(Corr)= -0.46063499E-01 E(CORR)= -14.619074435 Delta= 2.11D-05 + NORM(A)= 0.10494818D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.2526514D-07 conv= 1.00D-05. + RLE energy= -0.0460654542 + DE(Corr)= -0.46065484E-01 E(CORR)= -14.619076419 Delta=-1.98D-06 + NORM(A)= 0.10494816D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2432426D-07 conv= 1.00D-05. + RLE energy= -0.0460654603 + DE(Corr)= -0.46065459E-01 E(CORR)= -14.619076394 Delta= 2.55D-08 + NORM(A)= 0.10494817D+01 + CI/CC converged in 12 iterations to DelEn= 2.55D-08 Conv= 1.00D-07 ErrA1= 1.24D-07 Conv= 1.00D-05 + Largest amplitude= 9.39D-02 + Time for triples= 0.04 seconds. + T4(CCSD)= 0.00000000D+00 + T5(CCSD)= 0.00000000D+00 + CCSD(T)= -0.14619076394D+02 + Discarding MO integrals. + Leave Link 913 at Mon Apr 1 13:38:32 2019, MaxMem= 13421772800 cpu: 248.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (T2G) (EG) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) + (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (EG) (T2G) + (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (T2G) (?B) + (?B) (T2G) (?B) (?B) (?B) (T2G) (?B) (?A) (?A) + (A2U) (?A) (?A) (?A) (?A) (A1G) (T2G) (T2G) (T2G) + (EG) (EG) (EU) (?C) (?C) (?C) (?C) (?C) (?C) (EU) + (?C) (?C) (?C) (T1U) (T1U) (T1U) (T2G) (T2G) (?B) + (T2G) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) + (?A) (?A) (A2U) (?A) (T2G) (T2G) (T2G) (EG) (EG) + (A1G) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -4.73266 -0.30926 + Alpha virt. eigenvalues -- 0.03819 0.03819 0.03819 0.12486 0.14423 + Alpha virt. eigenvalues -- 0.14423 0.14423 0.39795 0.39795 0.39795 + Alpha virt. eigenvalues -- 0.39795 0.39795 0.45168 0.45168 0.45168 + Alpha virt. eigenvalues -- 0.66856 0.80951 0.80951 0.80951 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0.47547 0.47547 0.00000 + 2 2S 0.83808 0.41904 0.41904 0.00000 + 3 3S 0.16808 0.08404 0.08404 0.00000 + 4 4S 0.44166 0.22083 0.22083 0.00000 + 5 5S 1.12420 0.56210 0.56210 0.00000 + 6 6S 0.47703 0.23852 0.23852 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 + 9 7PZ 0.00000 0.00000 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 + 12 8PZ 0.00000 0.00000 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00000 0.00000 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00000 0.00000 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 + 81 21H 0 0.00000 0.00000 0.00000 0.00000 + 82 21H+1 0.00000 0.00000 0.00000 0.00000 + 83 21H-1 0.00000 0.00000 0.00000 0.00000 + 84 21H+2 0.00000 0.00000 0.00000 0.00000 + 85 21H-2 0.00000 0.00000 0.00000 0.00000 + 86 21H+3 0.00000 0.00000 0.00000 0.00000 + 87 21H-3 0.00000 0.00000 0.00000 0.00000 + 88 21H+4 0.00000 0.00000 0.00000 0.00000 + 89 21H-4 0.00000 0.00000 0.00000 0.00000 + 90 21H+5 0.00000 0.00000 0.00000 0.00000 + 91 21H-5 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Be 4.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Be 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Be 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Be 0.000000 0.000000 + Electronic spatial extent (au): = 17.3153 + 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= -7.7632 YY= -7.7632 ZZ= -7.7632 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + 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= -20.3483 YYYY= -20.3483 ZZZZ= -20.3483 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.7828 XXZZ= -6.7828 YYZZ= -6.7828 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-3.363519933877D+01 KE= 1.457303145161D+01 + Symmetry AG KE= 1.457303145161D+01 + Symmetry B1G KE= 3.912694892984D-61 + Symmetry B2G KE= 4.112018871222D-61 + Symmetry B3G KE= 3.553039957060D-61 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 0.000000000000D+00 + Symmetry B2U KE= 0.000000000000D+00 + Symmetry B3U KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -4.732663 6.785390 + 2 (A1G)--O -0.309264 0.501126 + 3 (T1U)--V 0.038192 0.136321 + 4 (T1U)--V 0.038192 0.136321 + 5 (T1U)--V 0.038192 0.136321 + 6 (A1G)--V 0.124863 0.268034 + 7 (T1U)--V 0.144232 0.312801 + 8 (T1U)--V 0.144232 0.312801 + 9 (T1U)--V 0.144232 0.312801 + 10 (EG)--V 0.397948 0.464178 + 11 (T2G)--V 0.397948 0.464178 + 12 (EG)--V 0.397948 0.464178 + 13 (T2G)--V 0.397948 0.464178 + 14 (T2G)--V 0.397948 0.464178 + 15 (T1U)--V 0.451675 0.748648 + 16 (T1U)--V 0.451675 0.748648 + 17 (T1U)--V 0.451675 0.748648 + 18 (A1G)--V 0.668561 1.344836 + 19 (A2U)--V 0.809514 0.861659 + 20 V 0.809514 0.861659 + 21 V 0.809514 0.861659 + 22 V 0.809514 0.861659 + 23 V 0.809514 0.861659 + 24 V 0.809514 0.861659 + 25 V 0.809514 0.861659 + 26 (EG)--V 1.193368 1.429298 + 27 (T2G)--V 1.193368 1.429298 + 28 (T2G)--V 1.193368 1.429298 + 29 (T2G)--V 1.193368 1.429298 + 30 (EG)--V 1.193368 1.429298 + 31 (T1U)--V 1.211837 1.841323 + 32 (T1U)--V 1.211837 1.841323 + 33 (T1U)--V 1.211837 1.841323 + 34 (T2G)--V 1.539503 1.606822 + 35 V 1.539503 1.606822 + 36 V 1.539503 1.606822 + 37 (T2G)--V 1.539503 1.606822 + 38 V 1.539503 1.606822 + 39 V 1.539503 1.606822 + 40 V 1.539503 1.606822 + 41 (T2G)--V 1.539503 1.606822 + 42 V 1.539503 1.606822 + 43 V 2.040831 2.212217 + 44 V 2.040831 2.212217 + 45 (A2U)--V 2.040831 2.212217 + 46 V 2.040831 2.212217 + 47 V 2.040831 2.212217 + 48 V 2.040831 2.212217 + 49 V 2.040831 2.212217 + 50 (A1G)--V 2.948788 5.672008 + 51 (T2G)--V 3.009013 3.565467 + 52 (T2G)--V 3.009013 3.565467 + 53 (T2G)--V 3.009013 3.565467 + 54 (EG)--V 3.009013 3.565467 + 55 (EG)--V 3.009013 3.565467 + 56 (EU)--V 3.167383 3.315000 + 57 V 3.167383 3.315000 + 58 V 3.167383 3.315000 + 59 V 3.167383 3.315000 + 60 V 3.167383 3.315000 + 61 V 3.167383 3.315000 + 62 V 3.167383 3.315000 + 63 (EU)--V 3.167383 3.315000 + 64 V 3.167383 3.315000 + 65 V 3.167383 3.315000 + 66 V 3.167383 3.315000 + 67 (T1U)--V 3.792249 6.155448 + 68 (T1U)--V 3.792249 6.155448 + 69 (T1U)--V 3.792249 6.155448 + 70 (T2G)--V 3.871554 4.165116 + 71 (T2G)--V 3.871554 4.165116 + 72 V 3.871554 4.165116 + 73 (T2G)--V 3.871554 4.165116 + 74 V 3.871554 4.165116 + 75 V 3.871554 4.165116 + 76 V 3.871554 4.165116 + 77 V 3.871554 4.165116 + 78 V 3.871554 4.165116 + 79 V 4.330861 4.827757 + 80 V 4.330861 4.827757 + 81 V 4.330861 4.827757 + 82 V 4.330861 4.827757 + 83 V 4.330861 4.827757 + 84 (A2U)--V 4.330861 4.827757 + 85 V 4.330861 4.827757 + 86 (T2G)--V 7.286185 8.702295 + 87 (T2G)--V 7.286185 8.702295 + 88 (T2G)--V 7.286185 8.702295 + 89 (EG)--V 7.286185 8.702295 + 90 (EG)--V 7.286185 8.702295 + 91 (A1G)--V 16.901017 33.249453 + Total kinetic energy from orbitals= 1.457303145161D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Be(9) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Be(9) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Apr 1 13:38:32 2019, MaxMem= 13421772800 cpu: 10.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\CC-pV5Z\Be1\LOOS\01-Apr-2019\0\\# + p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,1\Be\\Version=ES64L-G09Rev + D.01\State=1-A1G\HF=-14.5730109\MP2=-14.602897\MP3=-14.6104912\PUHF=-1 + 4.5730109\PMP2-0=-14.602897\MP4SDQ=-14.6147522\CCSD=-14.6190764\CCSD(T + )=-14.6190764\RMSD=1.497e-09\PG=OH [O(Be1)]\\@ + + + EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. + Job cpu time: 0 days 0 hours 13 minutes 2.3 seconds. + File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Mon Apr 1 13:38:32 2019. diff --git a/G09/Large_core/Atoms/v5z/slurm-42443.out b/G09/Large_core/Atoms/v5z/slurm-42443.out index e69de29..04d716a 100644 --- a/G09/Large_core/Atoms/v5z/slurm-42443.out +++ b/G09/Large_core/Atoms/v5z/slurm-42443.out @@ -0,0 +1,24 @@ +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 000000000000f789, rsp 00007fff6607cac8, rbp 00007fff6607caf0 + rsi 000000000000000b, rdi 000000000000f789, r8 00007f1151055740 + r9 0000000000000000, r10 00007fff6607c520, r11 0000000000000202 + r12 00007fff6607cff0, r13 000000000238f520, r14 00000000013c5630 + r15 00007ef8505bb7a0 + --- traceback not available +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 000000000000f888, rsp 00007ffe81364328, rbp 00007ffe81364350 + rsi 000000000000000b, rdi 000000000000f888, r8 00007f8688265740 + r9 0000000000000000, r10 00007ffe81363da0, r11 0000000000000206 + r12 00007ffe81364850, r13 000000000238f520, r14 00000000013c5630 + r15 00007f6d8867ce08 + --- traceback not available +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 000000000000fbf3, rsp 00007ffe0897e008, rbp 00007ffe0897e030 + rsi 000000000000000b, rdi 000000000000fbf3, r8 00007fb71d4c2740 + r9 0000000000000000, r10 00007ffe0897da60, r11 0000000000000202 + r12 00007ffe0897e530, r13 000000000238f520, r14 00000000013c5630 + r15 00007f9e1dc0f8d8 + --- traceback not available diff --git a/G09/Large_core/Molecules/v5z/C2H2.out b/G09/Large_core/Molecules/v5z/C2H2.out index ec0ef88..9cf6e99 100644 --- a/G09/Large_core/Molecules/v5z/C2H2.out +++ b/G09/Large_core/Molecules/v5z/C2H2.out @@ -641,3 +641,103 @@ wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.15077501D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.1400594D-02 conv= 1.00D-05. + RLE energy= -0.3255105721 + E3= -0.42306850D-02 EROMP3= -0.77196135176D+02 + E4(SDQ)= -0.14455240D-02 ROMP4(SDQ)= -0.77197580700D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.32517138 E(Corr)= -77.181057675 + NORM(A)= 0.10534135D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.2150156D-01 conv= 1.00D-05. + RLE energy= -0.3269391236 + DE(Corr)= -0.32954529 E(CORR)= -77.185431583 Delta=-4.37D-03 + NORM(A)= 0.10543428D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.3404114D-01 conv= 1.00D-05. + RLE energy= -0.3362156078 + DE(Corr)= -0.33308052 E(CORR)= -77.188966815 Delta=-3.54D-03 + NORM(A)= 0.10596150D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.1717446D-01 conv= 1.00D-05. + RLE energy= -0.3409714982 + DE(Corr)= -0.33726604 E(CORR)= -77.193152335 Delta=-4.19D-03 + NORM(A)= 0.10644814D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.7955860D-02 conv= 1.00D-05. + RLE energy= -0.3419823246 + DE(Corr)= -0.34125473 E(CORR)= -77.197141020 Delta=-3.99D-03 + NORM(A)= 0.10657137D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.3547757D-03 conv= 1.00D-05. + RLE energy= -0.3417709594 + DE(Corr)= -0.34191084 E(CORR)= -77.197797133 Delta=-6.56D-04 + NORM(A)= 0.10655492D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.6346124D-04 conv= 1.00D-05. + RLE energy= -0.3417572840 + DE(Corr)= -0.34176018 E(CORR)= -77.197646472 Delta= 1.51D-04 + NORM(A)= 0.10655444D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.6457734D-04 conv= 1.00D-05. + RLE energy= -0.3417623259 + DE(Corr)= -0.34176426 E(CORR)= -77.197650555 Delta=-4.08D-06 + NORM(A)= 0.10655446D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.8019202D-05 conv= 1.00D-05. + RLE energy= -0.3417617527 + DE(Corr)= -0.34176126 E(CORR)= -77.197647558 Delta= 3.00D-06 + NORM(A)= 0.10655444D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.8081159D-05 conv= 1.00D-05. + RLE energy= -0.3417618121 + DE(Corr)= -0.34176178 E(CORR)= -77.197648069 Delta=-5.11D-07 + NORM(A)= 0.10655443D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.1983569D-06 conv= 1.00D-05. + RLE energy= -0.3417617688 + DE(Corr)= -0.34176174 E(CORR)= -77.197648035 Delta= 3.47D-08 + NORM(A)= 0.10655443D+01 + CI/CC converged in 11 iterations to DelEn= 3.47D-08 Conv= 1.00D-07 ErrA1= 6.20D-06 Conv= 1.00D-05 + Largest amplitude= 5.48D-02 diff --git a/G09/O2/O_v5z.out b/G09/O2/O_v5z.out index 117151b..8250487 100644 --- a/G09/O2/O_v5z.out +++ b/G09/O2/O_v5z.out @@ -570,3 +570,4792 @@ NORM(A)= 0.10207253D+01 CI/CC converged in 10 iterations to DelEn=-3.50D-08 Conv= 1.00D-07 ErrA1= 3.95D-06 Conv= 1.00D-05 Largest amplitude= 2.89D-02 + Time for triples= 112.10 seconds. + T4(CCSD)= -0.40911644D-02 + T5(CCSD)= 0.24306193D-04 + CCSD(T)= -0.74999993617D+02 + Discarding MO integrals. + Leave Link 913 at Mon Apr 1 13:40:59 2019, MaxMem= 33554432 cpu: 119.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (?A) (?A) (?A) + Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) + (?A) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) + (?A) (?B) (?B) (?C) (?C) (?C) (?B) (?D) (?D) (?D) + (?B) (?C) (?C) (?C) (?C) (?B) (?C) (?C) (?B) (?D) + (?D) (?D) (A2U) (?D) (?D) (?D) (T2G) (EG) (T2G) + (T2G) (EG) (A1G) (?E) (?E) (EU) (?E) (?E) (?E) + (EU) (?E) (?E) (?E) (?E) (T1U) (T1U) (T1U) (?F) + (T2G) (?F) (?F) (T2G) (?F) (?F) (?F) (T2G) (?F) + (?F) (?F) (A2U) (?F) (?F) (?F) (EG) (T2G) (T2G) + (T2G) (EG) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -20.70574 -1.40421 -0.70253 -0.70253 -0.60643 + Alpha virt. eigenvalues -- 0.33610 0.33610 0.35772 0.44890 0.93416 + Alpha virt. eigenvalues -- 0.93416 0.95983 0.95983 0.96733 1.47636 + Alpha virt. eigenvalues -- 1.47636 1.52823 2.32168 2.32168 2.34694 + Alpha virt. eigenvalues -- 2.34694 2.36207 2.36207 2.36705 2.55166 + Alpha virt. eigenvalues -- 2.90230 2.90230 2.95470 2.95470 2.97072 + Alpha virt. eigenvalues -- 4.68836 4.68836 4.76226 5.89608 5.89608 + Alpha virt. eigenvalues -- 5.92616 5.92616 5.94760 5.94760 5.96044 + Alpha virt. eigenvalues -- 5.96044 5.96472 6.92212 6.92212 6.96772 + Alpha virt. eigenvalues -- 6.96772 6.99488 6.99488 7.00385 8.00806 + Alpha virt. eigenvalues -- 8.00806 8.07195 8.07195 8.09288 9.81653 + Alpha virt. eigenvalues -- 14.10871 14.10871 14.14151 14.14151 14.16700 + Alpha virt. eigenvalues -- 14.16700 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+ 82 21H+1 0.00000 0.00000 + 83 21H-1 0.00000 0.00000 0.00000 + 84 21H+2 0.00000 0.00000 0.00000 0.00000 + 85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 87 88 89 90 + 86 21H+3 0.00000 + 87 21H-3 0.00000 0.00000 + 88 21H+4 0.00000 0.00000 0.00000 + 89 21H-4 0.00000 0.00000 0.00000 0.00000 + 90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 + 91 21H-5 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.12524 0.56262 0.56262 0.00000 + 2 2S 0.78098 0.39049 0.39049 0.00000 + 3 3S 0.09631 0.04816 0.04816 0.00000 + 4 4S 0.62738 0.31369 0.31369 0.00000 + 5 5S 1.02980 0.51490 0.51490 0.00000 + 6 6S 0.34026 0.17013 0.17013 0.00000 + 7 7PX 0.14333 0.07166 0.07166 0.00000 + 8 7PY 0.07682 0.07682 0.00000 0.07682 + 9 7PZ 0.07682 0.07682 0.00000 0.07682 + 10 8PX 0.39802 0.19901 0.19901 0.00000 + 11 8PY 0.21542 0.21542 0.00000 0.21542 + 12 8PZ 0.21542 0.21542 0.00000 0.21542 + 13 9PX 0.67843 0.33922 0.33922 0.00000 + 14 9PY 0.36391 0.36391 0.00000 0.36391 + 15 9PZ 0.36391 0.36391 0.00000 0.36391 + 16 10PX 0.59439 0.29720 0.29720 0.00000 + 17 10PY 0.28499 0.28499 0.00000 0.28499 + 18 10PZ 0.28499 0.28499 0.00000 0.28499 + 19 11PX 0.18577 0.09289 0.09289 0.00000 + 20 11PY 0.05878 0.05878 0.00000 0.05878 + 21 11PZ 0.05878 0.05878 0.00000 0.05878 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00001 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00003 0.00001 0.00001 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00001 0.00001 0.00000 0.00001 + 49 17F 0 0.00001 0.00001 0.00000 0.00001 + 50 17F+1 0.00001 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00002 0.00002 0.00000 0.00002 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00001 0.00001 0.00001 0.00000 + 55 17F-3 0.00003 0.00003 0.00000 0.00003 + 56 18F 0 0.00002 0.00002 0.00000 0.00002 + 57 18F+1 0.00001 0.00001 0.00001 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00003 0.00003 0.00000 0.00003 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00002 0.00001 0.00001 0.00000 + 62 18F-3 0.00004 0.00004 0.00000 0.00004 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 + 81 21H 0 0.00000 0.00000 0.00000 0.00000 + 82 21H+1 0.00000 0.00000 0.00000 0.00000 + 83 21H-1 0.00000 0.00000 0.00000 0.00000 + 84 21H+2 0.00000 0.00000 0.00000 0.00000 + 85 21H-2 0.00000 0.00000 0.00000 0.00000 + 86 21H+3 0.00000 0.00000 0.00000 0.00000 + 87 21H-3 0.00000 0.00000 0.00000 0.00000 + 88 21H+4 0.00000 0.00000 0.00000 0.00000 + 89 21H-4 0.00000 0.00000 0.00000 0.00000 + 90 21H+5 0.00000 0.00000 0.00000 0.00000 + 91 21H-5 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 O 8.000000 + Atomic-Atomic Spin Densities. + 1 + 1 O 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 O 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 2.000000 + Electronic spatial extent (au): = 11.1894 + 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= -5.8404 YY= -4.6049 ZZ= -4.6049 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.8237 YY= 0.4118 ZZ= 0.4118 + 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= -4.8431 YYYY= -3.0659 ZZZZ= -3.0659 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.3185 XXZZ= -1.3185 YYZZ= -1.0220 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.780706321538D+02 KE= 7.481253978049D+01 + Symmetry AG KE= 6.464397643763D+01 + Symmetry B1G KE= 3.816797840445D-37 + Symmetry B2G KE= 3.816797840444D-37 + Symmetry B3G KE= 1.304055539708D-53 + Symmetry AU KE= 3.690547725690D-36 + Symmetry B1U KE= 2.629596455838D+00 + Symmetry B2U KE= 2.629596455838D+00 + Symmetry B3U KE= 4.909370431179D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -20.705738 29.223473 + 2 (A1G)--O -1.404215 3.098516 + 3 O -0.702528 2.454685 + 4 O -0.702528 2.629596 + 5 O -0.606428 2.629596 + 6 V 0.336100 0.665602 + 7 V 0.336100 0.665602 + 8 V 0.357722 0.763808 + 9 (T2G)--V 0.448905 1.256553 + 10 (T2G)--V 0.934157 1.153934 + 11 (T2G)--V 0.934157 1.153934 + 12 (T2G)--V 0.959828 1.153727 + 13 (T2G)--V 0.959828 1.153727 + 14 (T2G)--V 0.967331 1.153896 + 15 V 1.476365 2.942006 + 16 V 1.476365 2.942006 + 17 V 1.528227 3.030936 + 18 V 2.321678 2.529351 + 19 V 2.321678 2.529351 + 20 (A2U)--V 2.346942 2.529009 + 21 V 2.346942 2.529009 + 22 V 2.362070 2.528520 + 23 V 2.362070 2.528520 + 24 V 2.367055 2.528573 + 25 V 2.551663 5.608002 + 26 V 2.902296 3.846382 + 27 V 2.902296 3.846382 + 28 V 2.954696 3.847033 + 29 V 2.954696 3.847033 + 30 V 2.970723 3.847391 + 31 V 4.688361 8.234825 + 32 V 4.688361 8.234825 + 33 V 4.762259 8.241594 + 34 V 5.896081 6.320801 + 35 V 5.896081 6.320801 + 36 V 5.926159 6.320684 + 37 V 5.926159 6.320684 + 38 V 5.947597 6.320549 + 39 V 5.947597 6.320549 + 40 V 5.960444 6.320446 + 41 V 5.960444 6.320446 + 42 V 5.964724 6.320408 + 43 V 6.922120 7.931949 + 44 V 6.922120 7.931949 + 45 V 6.967715 7.932157 + 46 (A2U)--V 6.967715 7.932157 + 47 V 6.994883 7.931969 + 48 V 6.994883 7.931969 + 49 V 7.003855 7.932070 + 50 (T2G)--V 8.008060 10.469552 + 51 (EG)--V 8.008060 10.469552 + 52 (T2G)--V 8.071945 10.470788 + 53 (T2G)--V 8.071945 10.470788 + 54 (EG)--V 8.092883 10.470906 + 55 (A1G)--V 9.816526 20.031853 + 56 V 14.108710 15.073500 + 57 V 14.108710 15.073500 + 58 (EU)--V 14.141513 15.073500 + 59 V 14.141513 15.073500 + 60 V 14.166997 15.073417 + 61 V 14.166997 15.073417 + 62 (EU)--V 14.185185 15.073313 + 63 V 14.185185 15.073313 + 64 V 14.196093 15.073233 + 65 V 14.196093 15.073233 + 66 V 14.199728 15.073204 + 67 (T1U)--V 15.491253 27.536858 + 68 (T1U)--V 15.491253 27.536858 + 69 (T1U)--V 15.559022 27.517690 + 70 V 18.324743 20.462402 + 71 (T2G)--V 18.324743 20.462402 + 72 V 18.367837 20.462520 + 73 V 18.367837 20.462520 + 74 (T2G)--V 18.398541 20.462566 + 75 V 18.398541 20.462566 + 76 V 18.416936 20.462578 + 77 V 18.416936 20.462578 + 78 (T2G)--V 18.423063 20.462580 + 79 V 18.788629 22.291307 + 80 V 18.788629 22.291307 + 81 V 18.840285 22.291545 + 82 (A2U)--V 18.840285 22.291545 + 83 V 18.871218 22.291587 + 84 V 18.871218 22.291587 + 85 V 18.881512 22.291639 + 86 (EG)--V 21.752020 28.326747 + 87 (T2G)--V 21.752020 28.326747 + 88 (T2G)--V 21.810704 28.325157 + 89 (T2G)--V 21.810704 28.325157 + 90 (EG)--V 21.830261 28.324472 + 91 (A1G)--V 59.259860 126.210544 + Total kinetic energy from orbitals= 8.007173269216D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -4.140613 2.070306 2.070306 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -4.1406 299.612 106.909 99.940 1.0000 0.0000 0.0000 + 1 O(17) Bbb 2.0703 -149.806 -53.454 -49.970 0.0000 1.0000 0.0000 + Bcc 2.0703 -149.806 -53.454 -49.970 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Apr 1 13:41:00 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pV5Z\O1(3)\LOOS\01-Apr-2019\0 + \\#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,3\O\\Version=ES64L-G09R + evD.01\HF=-74.8122304\MP2=-74.9827945\MP3=-74.9953139\PUHF=-74.8122304 + \PMP2-0=-74.9827945\MP4SDQ=-74.9957261\CCSD=-74.9959268\CCSD(T)=-74.99 + 99936\RMSD=8.355e-09\PG=OH [O(O1)]\\@ + + + NEVER LISTEN TO CRITICISM + OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. + + -- ANDY CAPP + Job cpu time: 0 days 0 hours 2 minutes 28.8 seconds. + File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Mon Apr 1 13:41:00 2019. diff --git a/G09/O2/O_vdz.out b/G09/O2/O_vdz.out new file mode 100644 index 0000000..d2b1418 --- /dev/null +++ b/G09/O2/O_vdz.out @@ -0,0 +1,794 @@ + Entering Gaussian System, Link 0=g09 + Input=O_vdz.inp + Output=O_vdz.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42439/Gau-25414.inp" -scrdir="/mnt/beegfs/tmpdir/42439/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 25415. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 1-Apr-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVDZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Apr 1 13:41:00 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + O + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 16 + AtmWgt= 15.9949146 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 8.0000000 + Leave Link 101 at Mon Apr 1 13:41:00 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry O(3) + Framework group OH[O(O)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Mon Apr 1 13:41:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 22 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.1185000000D+01 0.1000000000D+01 + There are 6 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 2 symmetry adapted cartesian basis functions of B1U symmetry. + There are 2 symmetry adapted cartesian basis functions of B2U symmetry. + There are 2 symmetry adapted cartesian basis functions of B3U symmetry. + There are 5 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 2 symmetry adapted basis functions of B1U symmetry. + There are 2 symmetry adapted basis functions of B2U symmetry. + There are 2 symmetry adapted basis functions of B3U symmetry. + 14 basis functions, 33 primitive gaussians, 15 cartesian basis functions + 5 alpha electrons 3 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Apr 1 13:41:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 14 RedAO= T EigKep= 5.84D-01 NBF= 5 1 1 1 0 2 2 2 + NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2 + Leave Link 302 at Mon Apr 1 13:41:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Apr 1 13:41:01 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -74.5907787606431 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) + Leave Link 401 at Mon Apr 1 13:41:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=855092. + IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566 + LenX= 33530566 LenY= 33529684 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -74.7829191244388 + DIIS: error= 6.44D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -74.7829191244388 IErMin= 1 ErrMin= 6.44D-02 + ErrMax= 6.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 2.12D-02 + IDIUse=3 WtCom= 3.56D-01 WtEn= 6.44D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.302 Goal= None Shift= 0.000 + GapD= 1.302 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.89D-03 MaxDP=4.22D-02 OVMax= 1.26D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7869932800204 Delta-E= -0.004074155582 Rises=F Damp=F + DIIS: error= 9.24D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -74.7869932800204 IErMin= 2 ErrMin= 9.24D-03 + ErrMax= 9.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-04 BMatP= 2.12D-02 + IDIUse=3 WtCom= 9.08D-01 WtEn= 9.24D-02 + Coeff-Com: 0.831D-01 0.917D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.755D-01 0.925D+00 + Gap= 1.294 Goal= None Shift= 0.000 + RMSDP=1.64D-03 MaxDP=1.29D-02 DE=-4.07D-03 OVMax= 3.14D-03 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7874562606370 Delta-E= -0.000462980617 Rises=F Damp=F + DIIS: error= 2.94D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -74.7874562606370 IErMin= 3 ErrMin= 2.94D-03 + ErrMax= 2.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-05 BMatP= 6.78D-04 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.94D-02 + Coeff-Com: -0.191D-01 0.219D+00 0.801D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.186D-01 0.212D+00 0.806D+00 + Gap= 1.296 Goal= None Shift= 0.000 + RMSDP=4.65D-04 MaxDP=4.33D-03 DE=-4.63D-04 OVMax= 1.27D-03 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7875110986707 Delta-E= -0.000054838034 Rises=F Damp=F + DIIS: error= 4.66D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -74.7875110986707 IErMin= 4 ErrMin= 4.66D-04 + ErrMax= 4.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 9.40D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.66D-03 + Coeff-Com: 0.463D-02-0.948D-01-0.317D+00 0.141D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.461D-02-0.943D-01-0.315D+00 0.141D+01 + Gap= 1.295 Goal= None Shift= 0.000 + RMSDP=1.14D-04 MaxDP=9.96D-04 DE=-5.48D-05 OVMax= 1.68D-04 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7875130745805 Delta-E= -0.000001975910 Rises=F Damp=F + DIIS: error= 2.57D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -74.7875130745805 IErMin= 5 ErrMin= 2.57D-06 + ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-11 BMatP= 1.30D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.713D-03 0.149D-01 0.493D-01-0.222D+00 0.116D+01 + Coeff: -0.713D-03 0.149D-01 0.493D-01-0.222D+00 0.116D+01 + Gap= 1.295 Goal= None Shift= 0.000 + RMSDP=5.15D-07 MaxDP=4.29D-06 DE=-1.98D-06 OVMax= 1.33D-06 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7875130746427 Delta-E= -0.000000000062 Rises=F Damp=F + DIIS: error= 1.85D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -74.7875130746427 IErMin= 6 ErrMin= 1.85D-07 + ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 8.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.118D-03-0.248D-02-0.818D-02 0.370D-01-0.192D+00 0.117D+01 + Coeff: 0.118D-03-0.248D-02-0.818D-02 0.370D-01-0.192D+00 0.117D+01 + Gap= 1.295 Goal= None Shift= 0.000 + RMSDP=3.12D-08 MaxDP=3.01D-07 DE=-6.22D-11 OVMax= 1.71D-07 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7875130746428 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.39D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -74.7875130746428 IErMin= 7 ErrMin= 1.39D-08 + ErrMax= 1.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-15 BMatP= 1.95D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.172D-05 0.400D-04 0.126D-03-0.580D-03 0.117D-02-0.553D-01 + Coeff-Com: 0.105D+01 + Coeff: -0.172D-05 0.400D-04 0.126D-03-0.580D-03 0.117D-02-0.553D-01 + Coeff: 0.105D+01 + Gap= 1.295 Goal= None Shift= 0.000 + RMSDP=2.57D-09 MaxDP=2.37D-08 DE=-8.53D-14 OVMax= 5.30D-09 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -74.7875130746 A.U. after 7 cycles + NFock= 7 Conv=0.26D-08 -V/T= 1.9999 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 7.479160320690D+01 PE=-1.780637474974D+02 EE= 2.848463121582D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Mon Apr 1 13:41:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.69D-05 + Largest core mixing into a valence orbital is 1.27D-05 + Largest valence mixing into a core orbital is 8.95D-05 + Largest core mixing into a valence orbital is 5.53D-05 + Range of M.O.s used for correlation: 2 14 + NBasis= 14 NAE= 5 NBE= 3 NFC= 1 NFV= 0 + NROrb= 13 NOA= 4 NOB= 2 NVA= 9 NVB= 11 + Singles contribution to E2= -0.3350905517D-02 + Leave Link 801 at Mon Apr 1 13:41:02 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33387710 + LASXX= 405 LTotXX= 405 LenRXX= 405 + LTotAB= 598 MaxLAS= 6240 LenRXY= 6240 + NonZer= 7332 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 727541 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33387710 + LASXX= 233 LTotXX= 233 LenRXX= 3120 + LTotAB= 165 MaxLAS= 3120 LenRXY= 165 + NonZer= 3666 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 724181 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4936090541D-02 E2= -0.2302590206D-01 + alpha-beta T2 = 0.1653934462D-01 E2= -0.7698836350D-01 + beta-beta T2 = 0.7087546152D-03 E2= -0.3227851291D-02 + ANorm= 0.1011527158D+01 + E2 = -0.1065930224D+00 EUMP2 = -0.74894106097005D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.74787513075D+02 E(PMP2)= -0.74894106097D+02 + Leave Link 804 at Mon Apr 1 13:41:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=828711. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.14467316D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.6921483D-03 conv= 1.00D-05. + RLE energy= -0.1055707621 + E3= -0.13421150D-01 EROMP3= -0.74907527247D+02 + E4(SDQ)= -0.13699581D-02 ROMP4(SDQ)= -0.74908897205D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10555993 E(Corr)= -74.893073010 + NORM(A)= 0.10112883D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 7.4944961D-02 conv= 1.00D-05. + RLE energy= -0.1064737714 + DE(Corr)= -0.11881993 E(CORR)= -74.906333008 Delta=-1.33D-02 + NORM(A)= 0.10114857D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 7.0956872D-02 conv= 1.00D-05. + RLE energy= -0.1148352287 + DE(Corr)= -0.11896264 E(CORR)= -74.906475719 Delta=-1.43D-04 + NORM(A)= 0.10135000D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.2272677D-02 conv= 1.00D-05. + RLE energy= -0.1219776253 + DE(Corr)= -0.12041341 E(CORR)= -74.907926481 Delta=-1.45D-03 + NORM(A)= 0.10154811D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.9941881D-03 conv= 1.00D-05. + RLE energy= -0.1220010065 + DE(Corr)= -0.12166467 E(CORR)= -74.909177741 Delta=-1.25D-03 + NORM(A)= 0.10154960D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.8301123D-03 conv= 1.00D-05. + RLE energy= -0.1216067080 + DE(Corr)= -0.12167310 E(CORR)= -74.909186170 Delta=-8.43D-06 + NORM(A)= 0.10153816D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.0664200D-05 conv= 1.00D-05. + RLE energy= -0.1216054968 + DE(Corr)= -0.12160578 E(CORR)= -74.909118852 Delta= 6.73D-05 + NORM(A)= 0.10153811D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.9745401D-06 conv= 1.00D-05. + RLE energy= -0.1216055297 + DE(Corr)= -0.12160553 E(CORR)= -74.909118608 Delta= 2.44D-07 + NORM(A)= 0.10153811D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.8888348D-07 conv= 1.00D-05. + RLE energy= -0.1216055466 + DE(Corr)= -0.12160554 E(CORR)= -74.909118619 Delta=-1.02D-08 + NORM(A)= 0.10153811D+01 + CI/CC converged in 9 iterations to DelEn=-1.02D-08 Conv= 1.00D-07 ErrA1= 6.89D-07 Conv= 1.00D-05 + Largest amplitude= 5.43D-02 + Time for triples= 1.91 seconds. + T4(CCSD)= -0.78028988D-03 + T5(CCSD)= 0.87887713D-05 + CCSD(T)= -0.74909890120D+02 + Discarding MO integrals. + Leave Link 913 at Mon Apr 1 13:41:42 2019, MaxMem= 33554432 cpu: 4.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (?A) (?A) (?A) + Virtual (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) (EG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -20.70116 -1.39794 -0.69087 -0.69087 -0.59745 + Alpha virt. eigenvalues -- 1.06789 1.06789 1.13064 1.32856 2.76919 + Alpha virt. eigenvalues -- 2.76919 2.83316 2.83316 2.85441 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O O O O + Eigenvalues -- -20.70116 -1.39794 -0.69087 -0.69087 -0.59745 + 1 1 O 1S 0.99738 -0.22961 0.00000 0.00000 0.00000 + 2 2S 0.01378 0.50848 0.00000 0.00000 0.00000 + 3 3S -0.00296 0.57285 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.70289 + 5 4PY 0.00000 0.00000 0.67009 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.70289 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.44145 + 8 5PY 0.00000 0.00000 0.47884 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.44145 0.00000 + 10 6D 0 -0.00016 -0.00074 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 -0.00029 -0.00129 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + V V V (A1G)--V (EG)--V + Eigenvalues -- 1.06789 1.06789 1.13064 1.32856 2.76919 + 1 1 O 1S 0.00000 0.00000 0.00000 -0.07759 0.00000 + 2 2S 0.00000 0.00000 0.00000 1.57311 0.00000 + 3 3S 0.00000 0.00000 0.00000 -1.53537 0.00000 + 4 4PX 0.00000 -0.91736 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 -0.94158 0.00000 0.00000 + 6 4PZ -0.91736 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 1.06805 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 1.05181 0.00000 0.00000 + 9 5PZ 1.06805 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00193 0.86603 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00334 -0.50000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + (T2G)--V (T2G)--V (T2G)--V (EG)--V + Eigenvalues -- 2.76919 2.83316 2.83316 2.85441 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00029 + 2 2S 0.00000 0.00000 0.00000 -0.00530 + 3 3S 0.00000 0.00000 0.00000 0.00677 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.50000 + 11 6D+1 1.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 1.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.86602 + 14 6D-2 0.00000 0.00000 1.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04748 + 2 2S -0.10301 0.25874 + 3 3S -0.13448 0.29124 0.32816 + 4 4PX 0.00000 0.00000 0.00000 0.49405 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.44902 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31029 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.32087 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00001 -0.00038 -0.00043 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00001 -0.00066 -0.00074 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.49405 + 7 5PX 0.00000 0.19487 + 8 5PY 0.00000 0.00000 0.22929 + 9 5PZ 0.31029 0.00000 0.00000 0.19487 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04748 + 2 2S -0.10301 0.25874 + 3 3S -0.13448 0.29124 0.32816 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.44902 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.32087 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00001 -0.00038 -0.00043 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00001 -0.00066 -0.00074 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.00000 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.22929 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.09496 + 2 2S -0.04639 0.51747 + 3 3S -0.04944 0.46145 0.65632 + 4 4PX 0.00000 0.00000 0.00000 0.49405 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.89805 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.15554 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.32169 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.49405 + 7 5PX 0.00000 0.19487 + 8 5PY 0.00000 0.00000 0.45858 + 9 5PZ 0.15554 0.00000 0.00000 0.19487 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99913 0.99957 0.99957 0.00000 + 2 2S 0.93253 0.46627 0.46627 0.00000 + 3 3S 1.06833 0.53416 0.53416 0.00000 + 4 4PX 0.64959 0.64959 0.00000 0.64959 + 5 4PY 1.21973 0.60987 0.60987 0.00000 + 6 4PZ 0.64959 0.64959 0.00000 0.64959 + 7 5PX 0.35041 0.35041 0.00000 0.35041 + 8 5PY 0.78027 0.39013 0.39013 0.00000 + 9 5PZ 0.35041 0.35041 0.00000 0.35041 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 O 8.000000 + Atomic-Atomic Spin Densities. + 1 + 1 O 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 O 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 2.000000 + Electronic spatial extent (au): = 10.8967 + 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= -4.5041 YY= -5.6483 ZZ= -4.5041 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.3814 YY= -0.7628 ZZ= 0.3814 + 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= -2.7404 YYYY= -3.9814 ZZZZ= -2.7404 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.1203 XXZZ= -0.9135 YYZZ= -1.1203 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.780637476565D+02 KE= 7.479160320690D+01 + Symmetry AG KE= 6.464131927986D+01 + Symmetry B1G KE= 1.081951124988D-37 + Symmetry B2G KE=-9.950995787064D-54 + Symmetry B3G KE= 1.081951124988D-37 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 2.617188198384D+00 + Symmetry B2U KE= 4.915907530271D+00 + Symmetry B3U KE= 2.617188198384D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -20.701163 29.225175 + 2 (A1G)--O -1.397942 3.095484 + 3 O -0.690871 2.457954 + 4 O -0.690871 2.617188 + 5 O -0.597451 2.617188 + 6 V 1.067888 3.330893 + 7 V 1.067888 3.330893 + 8 V 1.130644 3.490127 + 9 (A1G)--V 1.328560 3.953355 + 10 (EG)--V 2.769190 4.147500 + 11 (T2G)--V 2.769190 4.147500 + 12 (T2G)--V 2.833163 4.147500 + 13 (T2G)--V 2.833163 4.147500 + 14 (EG)--V 2.854412 4.147474 + Total kinetic energy from orbitals= 8.002597960367D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.956213 -3.912426 1.956213 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -3.9124 283.100 101.017 94.432 0.0000 1.0000 0.0000 + 1 O(17) Bbb 1.9562 -141.550 -50.509 -47.216 1.0000 0.0000 0.0000 + Bcc 1.9562 -141.550 -50.509 -47.216 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Apr 1 13:41:42 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVDZ\O1(3)\LOOS\01-Apr-2019\0 + \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\O\\Version=ES64L-G09R + evD.01\HF=-74.7875131\MP2=-74.8941061\MP3=-74.9075272\PUHF=-74.7875131 + \PMP2-0=-74.8941061\MP4SDQ=-74.9088972\CCSD=-74.9091186\CCSD(T)=-74.90 + 98901\RMSD=2.567e-09\PG=OH [O(O1)]\\@ + + + 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 0 hours 0 minutes 6.0 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Apr 1 13:41:42 2019. diff --git a/G09/O2/O_vqz.out b/G09/O2/O_vqz.out new file mode 100644 index 0000000..607af79 --- /dev/null +++ b/G09/O2/O_vqz.out @@ -0,0 +1,2453 @@ + Entering Gaussian System, Link 0=g09 + Input=O_vqz.inp + Output=O_vqz.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42439/Gau-25419.inp" -scrdir="/mnt/beegfs/tmpdir/42439/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 25420. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 1-Apr-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVQZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Apr 1 13:41:43 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + O + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 16 + AtmWgt= 15.9949146 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 8.0000000 + Leave Link 101 at Mon Apr 1 13:41:43 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry O(3) + Framework group OH[O(O)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Mon Apr 1 13:41:43 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 33 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6142000000D+05 0.1555184099D-03 + 0.9199000000D+04 0.1184405834D-02 + 0.2091000000D+04 0.6248769097D-02 + 0.5909000000D+03 0.2559127665D-01 + 0.1923000000D+03 0.8775669353D-01 + 0.6932000000D+02 0.2307291002D+00 + 0.2697000000D+02 0.4428043050D+00 + 0.1110000000D+02 0.3336804620D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.9199000000D+04 -0.7858278867D-05 + 0.5909000000D+03 -0.4745929019D-03 + 0.1923000000D+03 -0.2159162994D-02 + 0.6932000000D+02 -0.2375420471D-01 + 0.2697000000D+02 -0.1019215293D+00 + 0.1110000000D+02 -0.4532285868D+00 + 0.4682000000D+01 -0.4847930118D+00 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1428000000D+01 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.5547000000D+00 0.1000000000D+01 + Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.2067000000D+00 0.1000000000D+01 + Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.6342000000D+02 0.3132750252D-01 + 0.1466000000D+02 0.2166542485D+00 + 0.4459000000D+01 0.8352428422D+00 + Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.1531000000D+01 0.1000000000D+01 + Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.5302000000D+00 0.1000000000D+01 + Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.1750000000D+00 0.1000000000D+01 + Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.3775000000D+01 0.1000000000D+01 + Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.1300000000D+01 0.1000000000D+01 + Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + 0.4440000000D+00 0.1000000000D+01 + Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.2666000000D+01 0.1000000000D+01 + Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + 0.8590000000D+00 0.1000000000D+01 + Atom O1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000 + 0.1846000000D+01 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 10 symmetry adapted cartesian basis functions of B2U symmetry. + There are 10 symmetry adapted cartesian basis functions of B3U symmetry. + There are 14 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 8 symmetry adapted basis functions of B1U symmetry. + There are 8 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 55 basis functions, 89 primitive gaussians, 70 cartesian basis functions + 5 alpha electrons 3 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Apr 1 13:41:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 55 RedAO= T EigKep= 7.55D-02 NBF= 14 5 5 5 2 8 8 8 + NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8 + Leave Link 302 at Mon Apr 1 13:41:44 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Apr 1 13:41:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.75D-01 ExpMax= 6.14D+04 ExpMxC= 5.91D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -74.6245798433020 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) + (T2U) (T2U) (A2U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) (A1G) (EG) (EG) (?A) (?A) (?A) (?A) (?A) + (?A) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A2U) + (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) + (A1G) + Leave Link 401 at Mon Apr 1 13:41:44 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5758472. + IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941 + LenX= 33204941 LenY= 33199600 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -74.7940229068338 + DIIS: error= 8.37D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -74.7940229068338 IErMin= 1 ErrMin= 8.37D-02 + ErrMax= 8.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-01 BMatP= 1.10D-01 + IDIUse=3 WtCom= 1.63D-01 WtEn= 8.37D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.752 Goal= None Shift= 0.000 + GapD= 0.752 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.18D-03 MaxDP=4.82D-02 OVMax= 8.02D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8090062057685 Delta-E= -0.014983298935 Rises=F Damp=F + DIIS: error= 1.62D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -74.8090062057685 IErMin= 2 ErrMin= 1.62D-02 + ErrMax= 1.62D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-03 BMatP= 1.10D-01 + IDIUse=3 WtCom= 8.38D-01 WtEn= 1.62D-01 + Coeff-Com: 0.197D-01 0.980D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.165D-01 0.983D+00 + Gap= 0.709 Goal= None Shift= 0.000 + RMSDP=8.44D-04 MaxDP=1.79D-02 DE=-1.50D-02 OVMax= 3.21D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8103238053580 Delta-E= -0.001317599589 Rises=F Damp=F + DIIS: error= 8.15D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -74.8103238053580 IErMin= 3 ErrMin= 8.15D-03 + ErrMax= 8.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-04 BMatP= 3.18D-03 + IDIUse=3 WtCom= 9.18D-01 WtEn= 8.15D-02 + Coeff-Com: -0.191D-01 0.345D+00 0.674D+00 + Coeff-En: 0.000D+00 0.225D+00 0.775D+00 + Coeff: -0.175D-01 0.335D+00 0.683D+00 + Gap= 0.724 Goal= None Shift= 0.000 + RMSDP=3.01D-04 MaxDP=6.39D-03 DE=-1.32D-03 OVMax= 1.21D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8108411452726 Delta-E= -0.000517339915 Rises=F Damp=F + DIIS: error= 5.45D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -74.8108411452726 IErMin= 4 ErrMin= 5.45D-04 + ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 9.12D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 + Coeff-Com: 0.447D-02-0.885D-01-0.165D+00 0.125D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.444D-02-0.881D-01-0.164D+00 0.125D+01 + Gap= 0.723 Goal= None Shift= 0.000 + RMSDP=1.76D-05 MaxDP=3.72D-04 DE=-5.17D-04 OVMax= 7.61D-04 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8108432286115 Delta-E= -0.000002083339 Rises=F Damp=F + DIIS: error= 7.05D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -74.8108432286115 IErMin= 5 ErrMin= 7.05D-05 + ErrMax= 7.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-08 BMatP= 1.65D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.418D-03-0.646D-02-0.135D-01-0.751D-01 0.109D+01 + Coeff: 0.418D-03-0.646D-02-0.135D-01-0.751D-01 0.109D+01 + Gap= 0.723 Goal= None Shift= 0.000 + RMSDP=3.81D-06 MaxDP=9.66D-05 DE=-2.08D-06 OVMax= 1.57D-04 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8108432934404 Delta-E= -0.000000064829 Rises=F Damp=F + DIIS: error= 1.14D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -74.8108432934404 IErMin= 6 ErrMin= 1.14D-05 + ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 4.96D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.104D-03 0.220D-02 0.306D-02-0.136D-01-0.143D+00 0.115D+01 + Coeff: -0.104D-03 0.220D-02 0.306D-02-0.136D-01-0.143D+00 0.115D+01 + Gap= 0.723 Goal= None Shift= 0.000 + RMSDP=7.14D-07 MaxDP=1.58D-05 DE=-6.48D-08 OVMax= 2.22D-05 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8108432950375 Delta-E= -0.000000001597 Rises=F Damp=F + DIIS: error= 3.72D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -74.8108432950375 IErMin= 7 ErrMin= 3.72D-07 + ErrMax= 3.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-12 BMatP= 1.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.467D-05-0.110D-03-0.126D-03 0.141D-02-0.829D-04-0.813D-01 + Coeff-Com: 0.108D+01 + Coeff: 0.467D-05-0.110D-03-0.126D-03 0.141D-02-0.829D-04-0.813D-01 + Coeff: 0.108D+01 + Gap= 0.723 Goal= None Shift= 0.000 + RMSDP=3.83D-08 MaxDP=1.03D-06 DE=-1.60D-09 OVMax= 1.33D-06 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8108432950411 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 2.29D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -74.8108432950411 IErMin= 8 ErrMin= 2.29D-08 + ErrMax= 2.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-14 BMatP= 2.49D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.348D-06 0.105D-04 0.829D-05-0.960D-04-0.295D-03 0.108D-01 + Coeff-Com: -0.148D+00 0.114D+01 + Coeff: -0.348D-06 0.105D-04 0.829D-05-0.960D-04-0.295D-03 0.108D-01 + Coeff: -0.148D+00 0.114D+01 + Gap= 0.723 Goal= None Shift= 0.000 + RMSDP=1.47D-09 MaxDP=4.23D-08 DE=-3.61D-12 OVMax= 3.31D-08 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -74.8108432950 A.U. after 8 cycles + NFock= 8 Conv=0.15D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 7.481200979530D+01 PE=-1.780736994146D+02 EE= 2.845084632426D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Mon Apr 1 13:41:46 2019, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 1.75D-01 ExpMax= 6.14D+04 ExpMxC= 5.91D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 8.77D-05 + Largest core mixing into a valence orbital is 1.25D-05 + Largest valence mixing into a core orbital is 1.30D-04 + Largest core mixing into a valence orbital is 5.50D-05 + Range of M.O.s used for correlation: 2 55 + NBasis= 55 NAE= 5 NBE= 3 NFC= 1 NFV= 0 + NROrb= 54 NOA= 4 NOB= 2 NVA= 50 NVB= 52 + Singles contribution to E2= -0.4372848414D-02 + Leave Link 801 at Mon Apr 1 13:41:47 2019, MaxMem= 33554432 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33219893 + LASXX= 37381 LTotXX= 37381 LenRXX= 37381 + LTotAB= 40301 MaxLAS= 536760 LenRXY= 536760 + NonZer= 591192 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2015933 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33219893 + LASXX= 19204 LTotXX= 19204 LenRXX= 268380 + LTotAB= 17741 MaxLAS= 268380 LenRXY= 17741 + NonZer= 295596 LenScr= 786432 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1072553 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6280623174D-02 E2= -0.3342730328D-01 + alpha-beta T2 = 0.2281880593D-01 E2= -0.1218458701D+00 + beta-beta T2 = 0.1000862800D-02 E2= -0.4700213473D-02 + ANorm= 0.1015755707D+01 + E2 = -0.1643462353D+00 EUMP2 = -0.74975189530318D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.74810843295D+02 E(PMP2)= -0.74975189530D+02 + Leave Link 804 at Mon Apr 1 13:41:50 2019, MaxMem= 33554432 cpu: 2.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5706150. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.16220290D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.3611157D-02 conv= 1.00D-05. + RLE energy= -0.1619014021 + E3= -0.13766684D-01 EROMP3= -0.74988956214D+02 + E4(SDQ)= -0.57882491D-03 ROMP4(SDQ)= -0.74989535039D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.16186262 E(Corr)= -74.972705917 + NORM(A)= 0.10151248D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 8.1967381D-02 conv= 1.00D-05. + RLE energy= -0.1640363236 + DE(Corr)= -0.17538637 E(CORR)= -74.986229669 Delta=-1.35D-02 + NORM(A)= 0.10156466D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 7.2624428D-02 conv= 1.00D-05. + RLE energy= -0.1708667681 + DE(Corr)= -0.17578141 E(CORR)= -74.986624702 Delta=-3.95D-04 + NORM(A)= 0.10176091D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.0396537D-02 conv= 1.00D-05. + RLE energy= -0.1796357557 + DE(Corr)= -0.17715448 E(CORR)= -74.987997778 Delta=-1.37D-03 + NORM(A)= 0.10206937D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.7147459D-03 conv= 1.00D-05. + RLE energy= -0.1805933551 + DE(Corr)= -0.17899456 E(CORR)= -74.989837851 Delta=-1.84D-03 + NORM(A)= 0.10210918D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 8.4012407D-03 conv= 1.00D-05. + RLE energy= -0.1788443184 + DE(Corr)= -0.17919955 E(CORR)= -74.990042846 Delta=-2.05D-04 + NORM(A)= 0.10204373D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.5234929D-04 conv= 1.00D-05. + RLE energy= -0.1788520447 + DE(Corr)= -0.17884826 E(CORR)= -74.989691554 Delta= 3.51D-04 + NORM(A)= 0.10204399D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.8268513D-05 conv= 1.00D-05. + RLE energy= -0.1788496517 + DE(Corr)= -0.17884999 E(CORR)= -74.989693285 Delta=-1.73D-06 + NORM(A)= 0.10204388D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 8.6558715D-06 conv= 1.00D-05. + RLE energy= -0.1788495238 + DE(Corr)= -0.17884955 E(CORR)= -74.989692845 Delta= 4.40D-07 + NORM(A)= 0.10204387D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.8019118D-06 conv= 1.00D-05. + RLE energy= -0.1788495014 + DE(Corr)= -0.17884950 E(CORR)= -74.989692797 Delta= 4.72D-08 + NORM(A)= 0.10204387D+01 + CI/CC converged in 10 iterations to DelEn= 4.72D-08 Conv= 1.00D-07 ErrA1= 2.80D-06 Conv= 1.00D-05 + Largest amplitude= 4.08D-02 + Time for triples= 146.65 seconds. + T4(CCSD)= -0.37843208D-02 + T5(CCSD)= 0.20377392D-04 + CCSD(T)= -0.74993456741D+02 + Discarding MO integrals. + Leave Link 913 at Mon Apr 1 13:58:13 2019, MaxMem= 33554432 cpu: 150.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (?A) (?A) (?A) + Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) + (?A) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) + (?A) (A1G) (EG) (?B) (?B) (?B) (EG) (T2G) (?B) + (?B) (?B) (T2G) (?B) (?B) (?B) (T2G) (?C) (?C) + (?C) (?C) (?C) (?C) (A2U) (?C) (?C) (?C) (EG) + (T2G) (T2G) (T2G) (EG) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -20.70493 -1.40351 -0.70144 -0.70144 -0.60582 + Alpha virt. eigenvalues -- 0.52043 0.52043 0.55483 0.57321 1.15306 + Alpha virt. eigenvalues -- 1.15306 1.18626 1.18626 1.19589 2.53946 + Alpha virt. eigenvalues -- 2.53946 2.60928 3.31809 3.31809 3.35287 + Alpha virt. eigenvalues -- 3.35287 3.37382 3.37382 3.38075 3.59058 + Alpha virt. eigenvalues -- 3.95819 3.95819 4.01947 4.01947 4.03866 + Alpha virt. eigenvalues -- 9.19192 9.19192 9.23035 9.23035 9.25771 + Alpha virt. 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0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00004 0.00002 0.00002 0.00000 + 41 14F+1 0.00006 0.00006 0.00000 0.00006 + 42 14F-1 0.00006 0.00006 0.00000 0.00006 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 + 47 15G 0 0.00000 0.00000 0.00000 0.00000 + 48 15G+1 0.00000 0.00000 0.00000 0.00000 + 49 15G-1 0.00000 0.00000 0.00000 0.00000 + 50 15G+2 0.00000 0.00000 0.00000 0.00000 + 51 15G-2 0.00000 0.00000 0.00000 0.00000 + 52 15G+3 0.00000 0.00000 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 O 8.000000 + Atomic-Atomic Spin Densities. + 1 + 1 O 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 O 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 2.000000 + Electronic spatial extent (au): = 11.1487 + 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= -4.5915 YY= -4.5915 ZZ= -5.8123 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.4069 YY= 0.4069 ZZ= -0.8139 + 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= -3.0147 YYYY= -3.0147 ZZZZ= -4.6631 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.0049 XXZZ= -1.2797 YYZZ= -1.2797 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.780736995252D+02 KE= 7.481200979530D+01 + Symmetry AG KE= 6.464316508397D+01 + Symmetry B1G KE=-8.257272668379D-55 + Symmetry B2G KE= 3.562423982027D-37 + Symmetry B3G KE= 3.562423982026D-37 + Symmetry AU KE= 3.613358055263D-36 + Symmetry B1U KE= 4.913605638381D+00 + Symmetry B2U KE= 2.627619536474D+00 + Symmetry B3U KE= 2.627619536474D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -20.704927 29.223460 + 2 (A1G)--O -1.403511 3.098122 + 3 O -0.701439 2.456803 + 4 O -0.701439 2.627620 + 5 O -0.605821 2.627620 + 6 V 0.520433 1.185055 + 7 V 0.520433 1.185055 + 8 V 0.554828 1.325828 + 9 (T2G)--V 0.573214 1.617554 + 10 (T2G)--V 1.153056 1.497354 + 11 (T2G)--V 1.153056 1.497354 + 12 (T2G)--V 1.186255 1.497364 + 13 (T2G)--V 1.186255 1.497364 + 14 (T2G)--V 1.195891 1.497581 + 15 V 2.539464 5.184927 + 16 V 2.539464 5.184927 + 17 V 2.609282 5.235719 + 18 V 3.318090 3.740556 + 19 V 3.318090 3.740556 + 20 (A2U)--V 3.352868 3.740288 + 21 V 3.352868 3.740288 + 22 V 3.373816 3.739881 + 23 V 3.373816 3.739881 + 24 V 3.380751 3.740368 + 25 (A1G)--V 3.590578 9.023023 + 26 (EG)--V 3.958195 5.386438 + 27 V 3.958195 5.386438 + 28 V 4.019473 5.387391 + 29 V 4.019473 5.387391 + 30 (EG)--V 4.038663 5.387478 + 31 (T2G)--V 9.191925 10.153000 + 32 V 9.191925 10.153000 + 33 V 9.230349 10.153000 + 34 V 9.230349 10.153000 + 35 (T2G)--V 9.257711 10.152902 + 36 V 9.257711 10.152902 + 37 V 9.274095 10.152804 + 38 V 9.274095 10.152804 + 39 (T2G)--V 9.279550 10.152766 + 40 V 10.176886 19.886393 + 41 V 10.176886 19.886393 + 42 V 10.249236 19.864370 + 43 V 11.307273 13.538343 + 44 V 11.307273 13.538343 + 45 V 11.360011 13.538611 + 46 (A2U)--V 11.360011 13.538611 + 47 V 11.391742 13.539440 + 48 V 11.391742 13.539440 + 49 V 11.402315 13.540227 + 50 (EG)--V 12.336183 16.743366 + 51 (T2G)--V 12.336183 16.743366 + 52 (T2G)--V 12.400649 16.742500 + 53 (T2G)--V 12.400649 16.742500 + 54 (EG)--V 12.421957 16.741998 + 55 (A1G)--V 39.942113 98.960394 + Total kinetic energy from orbitals= 8.006724886825D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 2.053354 2.053354 -4.106708 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -4.1067 297.159 106.034 99.121 0.0000 0.0000 1.0000 + 1 O(17) Bbb 2.0534 -148.579 -53.017 -49.561 0.0000 1.0000 0.0000 + Bcc 2.0534 -148.579 -53.017 -49.561 1.0000 0.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Apr 1 13:58:13 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVQZ\O1(3)\LOOS\01-Apr-2019\0 + \\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,3\O\\Version=ES64L-G09R + evD.01\HF=-74.8108433\MP2=-74.9751895\MP3=-74.9889562\PUHF=-74.8108433 + \PMP2-0=-74.9751895\MP4SDQ=-74.989535\CCSD=-74.9896928\CCSD(T)=-74.993 + 4567\RMSD=1.468e-09\PG=OH [O(O1)]\\@ + + + Cherishing children is the mark of a civilized society. + -- Joan Ganz Cooney + Job cpu time: 0 days 0 hours 2 minutes 36.2 seconds. + File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Apr 1 13:58:13 2019. diff --git a/G09/O2/O_vtz.out b/G09/O2/O_vtz.out new file mode 100644 index 0000000..d10b096 --- /dev/null +++ b/G09/O2/O_vtz.out @@ -0,0 +1,1249 @@ + Entering Gaussian System, Link 0=g09 + Input=O_vtz.inp + Output=O_vtz.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42439/Gau-25493.inp" -scrdir="/mnt/beegfs/tmpdir/42439/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 25494. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 1-Apr-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVTZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Mon Apr 1 13:58:13 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + O + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 16 + AtmWgt= 15.9949146 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 8.0000000 + Leave Link 101 at Mon Apr 1 13:58:13 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry O(3) + Framework group OH[O(O)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Mon Apr 1 13:58:13 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 26 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1752000000D+01 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.2384000000D+00 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.7156000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.2314000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.6450000000D+00 0.1000000000D+01 + Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.1428000000D+01 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 6 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 8 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 5 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 30 basis functions, 52 primitive gaussians, 35 cartesian basis functions + 5 alpha electrons 3 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Apr 1 13:58:14 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 30 RedAO= T EigKep= 1.54D-01 NBF= 8 2 2 2 1 5 5 5 + NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5 + Leave Link 302 at Mon Apr 1 13:58:14 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Apr 1 13:58:14 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.14D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -74.6180132495559 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A2U) + (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) + (A1G) + Leave Link 401 at Mon Apr 1 13:58:14 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2086352. + IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006 + LenX= 33498006 LenY= 33496340 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -74.7907976193837 + DIIS: error= 8.19D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -74.7907976193837 IErMin= 1 ErrMin= 8.19D-02 + ErrMax= 8.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-02 BMatP= 7.72D-02 + IDIUse=3 WtCom= 1.81D-01 WtEn= 8.19D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.933 Goal= None Shift= 0.000 + GapD= 0.933 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.11D-03 MaxDP=5.96D-02 OVMax= 6.58D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8044323186493 Delta-E= -0.013634699266 Rises=F Damp=F + DIIS: error= 1.36D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -74.8044323186493 IErMin= 2 ErrMin= 1.36D-02 + ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 7.72D-02 + IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 + Coeff-Com: 0.265D-01 0.974D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.228D-01 0.977D+00 + Gap= 0.902 Goal= None Shift= 0.000 + RMSDP=1.12D-03 MaxDP=1.45D-02 DE=-1.36D-02 OVMax= 2.07D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8053815151151 Delta-E= -0.000949196466 Rises=F Damp=F + DIIS: error= 6.12D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -74.8053815151151 IErMin= 3 ErrMin= 6.12D-03 + ErrMax= 6.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-04 BMatP= 2.19D-03 + IDIUse=3 WtCom= 9.39D-01 WtEn= 6.12D-02 + Coeff-Com: -0.195D-01 0.313D+00 0.706D+00 + Coeff-En: 0.000D+00 0.127D+00 0.873D+00 + Coeff: -0.183D-01 0.302D+00 0.716D+00 + Gap= 0.911 Goal= None Shift= 0.000 + RMSDP=3.89D-04 MaxDP=5.32D-03 DE=-9.49D-04 OVMax= 7.59D-03 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8056427000114 Delta-E= -0.000261184896 Rises=F Damp=F + DIIS: error= 4.62D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -74.8056427000114 IErMin= 4 ErrMin= 4.62D-04 + ErrMax= 4.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 5.10D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.62D-03 + Coeff-Com: 0.466D-02-0.816D-01-0.179D+00 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.464D-02-0.812D-01-0.178D+00 0.125D+01 + Gap= 0.911 Goal= None Shift= 0.000 + RMSDP=3.27D-05 MaxDP=4.79D-04 DE=-2.61D-04 OVMax= 6.61D-04 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8056443719810 Delta-E= -0.000001671970 Rises=F Damp=F + DIIS: error= 6.24D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -74.8056443719810 IErMin= 5 ErrMin= 6.24D-05 + ErrMax= 6.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 1.38D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.280D-04 0.104D-02 0.831D-03-0.157D+00 0.116D+01 + Coeff: 0.280D-04 0.104D-02 0.831D-03-0.157D+00 0.116D+01 + Gap= 0.911 Goal= None Shift= 0.000 + RMSDP=6.14D-06 MaxDP=1.02D-04 DE=-1.67D-06 OVMax= 1.26D-04 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8056444135139 Delta-E= -0.000000041533 Rises=F Damp=F + DIIS: error= 6.83D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -74.8056444135139 IErMin= 6 ErrMin= 6.83D-06 + ErrMax= 6.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-10 BMatP= 2.85D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.201D-04 0.503D-03 0.323D-03 0.118D-01-0.182D+00 0.117D+01 + Coeff: -0.201D-04 0.503D-03 0.323D-03 0.118D-01-0.182D+00 0.117D+01 + Gap= 0.911 Goal= None Shift= 0.000 + RMSDP=6.63D-07 MaxDP=7.75D-06 DE=-4.15D-08 OVMax= 1.16D-05 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8056444139157 Delta-E= -0.000000000402 Rises=F Damp=F + DIIS: error= 2.89D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -74.8056444139157 IErMin= 7 ErrMin= 2.89D-07 + ErrMax= 2.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-13 BMatP= 5.15D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.665D-05-0.139D-03-0.161D-03-0.376D-03 0.217D-01-0.174D+00 + Coeff-Com: 0.115D+01 + Coeff: 0.665D-05-0.139D-03-0.161D-03-0.376D-03 0.217D-01-0.174D+00 + Coeff: 0.115D+01 + Gap= 0.911 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=3.32D-07 DE=-4.02D-10 OVMax= 3.01D-07 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8056444139162 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.46D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -74.8056444139162 IErMin= 8 ErrMin= 1.46D-08 + ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-15 BMatP= 7.59D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.371D-06 0.833D-05 0.916D-05-0.381D-05-0.976D-03 0.966D-02 + Coeff-Com: -0.122D+00 0.111D+01 + Coeff: -0.371D-06 0.833D-05 0.916D-05-0.381D-05-0.976D-03 0.966D-02 + Coeff: -0.122D+00 0.111D+01 + Gap= 0.911 Goal= None Shift= 0.000 + RMSDP=1.78D-09 MaxDP=2.80D-08 DE=-4.97D-13 OVMax= 2.26D-08 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -74.8056444139 A.U. after 8 cycles + NFock= 8 Conv=0.18D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 7.480863908755D+01 PE=-1.780746009909D+02 EE= 2.846031748941D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Mon Apr 1 13:58:15 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 2.14D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 9.85D-05 + Largest core mixing into a valence orbital is 1.25D-05 + Largest valence mixing into a core orbital is 1.41D-04 + Largest core mixing into a valence orbital is 5.51D-05 + Range of M.O.s used for correlation: 2 30 + NBasis= 30 NAE= 5 NBE= 3 NFC= 1 NFV= 0 + NROrb= 29 NOA= 4 NOB= 2 NVA= 25 NVB= 27 + Singles contribution to E2= -0.4211907442D-02 + Leave Link 801 at Mon Apr 1 13:58:15 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33320337 + LASXX= 5449 LTotXX= 5449 LenRXX= 5449 + LTotAB= 6378 MaxLAS= 73080 LenRXY= 73080 + NonZer= 82824 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 799425 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 33320337 + LASXX= 2882 LTotXX= 2882 LenRXX= 36540 + LTotAB= 2484 MaxLAS= 36540 LenRXY= 2484 + NonZer= 41412 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 759920 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6008828285D-02 E2= -0.3141647305D-01 + alpha-beta T2 = 0.2140475993D-01 E2= -0.1094423636D+00 + beta-beta T2 = 0.9450113598D-03 E2= -0.4387671316D-02 + ANorm= 0.1014814319D+01 + E2 = -0.1494584154D+00 EUMP2 = -0.74955102829295D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.74805644414D+02 E(PMP2)= -0.74955102829D+02 + Leave Link 804 at Mon Apr 1 13:58:15 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2054083. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.16742589D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1108655D-02 conv= 1.00D-05. + RLE energy= -0.1474289992 + E3= -0.14698278D-01 EROMP3= -0.74969801107D+02 + E4(SDQ)= -0.94459504D-03 ROMP4(SDQ)= -0.74970745702D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14739943 E(Corr)= -74.953043846 + NORM(A)= 0.10143058D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 8.1800588D-02 conv= 1.00D-05. + RLE energy= -0.1493630651 + DE(Corr)= -0.16186068 E(CORR)= -74.967505092 Delta=-1.45D-02 + NORM(A)= 0.10147536D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 7.3686446D-02 conv= 1.00D-05. + RLE energy= -0.1573848279 + DE(Corr)= -0.16219159 E(CORR)= -74.967836003 Delta=-3.31D-04 + NORM(A)= 0.10168988D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.7479849D-02 conv= 1.00D-05. + RLE energy= -0.1664386441 + DE(Corr)= -0.16370273 E(CORR)= -74.969347143 Delta=-1.51D-03 + NORM(A)= 0.10197955D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 5.8465702D-03 conv= 1.00D-05. + RLE energy= -0.1668706738 + DE(Corr)= -0.16545235 E(CORR)= -74.971096760 Delta=-1.75D-03 + NORM(A)= 0.10199617D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 7.4704817D-03 conv= 1.00D-05. + RLE energy= -0.1652343974 + DE(Corr)= -0.16554213 E(CORR)= -74.971186541 Delta=-8.98D-05 + NORM(A)= 0.10194124D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 9.8120883D-05 conv= 1.00D-05. + RLE energy= -0.1652397544 + DE(Corr)= -0.16523679 E(CORR)= -74.970881202 Delta= 3.05D-04 + NORM(A)= 0.10194144D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.0668721D-05 conv= 1.00D-05. + RLE energy= -0.1652375484 + DE(Corr)= -0.16523805 E(CORR)= -74.970882460 Delta=-1.26D-06 + NORM(A)= 0.10194134D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.9468628D-06 conv= 1.00D-05. + RLE energy= -0.1652375661 + DE(Corr)= -0.16523757 E(CORR)= -74.970881986 Delta= 4.74D-07 + NORM(A)= 0.10194134D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2198848D-06 conv= 1.00D-05. + RLE energy= -0.1652375595 + DE(Corr)= -0.16523756 E(CORR)= -74.970881972 Delta= 1.45D-08 + NORM(A)= 0.10194134D+01 + CI/CC converged in 10 iterations to DelEn= 1.45D-08 Conv= 1.00D-07 ErrA1= 1.22D-06 Conv= 1.00D-05 + Largest amplitude= 4.80D-02 + Time for triples= 5.54 seconds. + T4(CCSD)= -0.29877604D-02 + T5(CCSD)= 0.13500606D-04 + CCSD(T)= -0.74973856232D+02 + Discarding MO integrals. + Leave Link 913 at Mon Apr 1 13:58:43 2019, MaxMem= 33554432 cpu: 7.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (?A) (?A) (?A) + Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) + (?B) (?B) (?B) (?B) (?B) (?B) (A2U) (?B) (?B) + (?B) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -20.70309 -1.40216 -0.69900 -0.69900 -0.60415 + Alpha virt. eigenvalues -- 0.69883 0.69883 0.74434 0.88780 1.61205 + Alpha virt. eigenvalues -- 1.61205 1.65829 1.65829 1.67194 3.93798 + Alpha virt. eigenvalues -- 3.93798 4.01414 5.41049 5.41049 5.45761 + Alpha virt. eigenvalues -- 5.45761 5.48570 5.48570 5.49493 6.51786 + Alpha virt. eigenvalues -- 6.51786 6.58662 6.58662 6.60833 7.48649 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O O O O + Eigenvalues -- -20.70309 -1.40216 -0.69900 -0.69900 -0.60415 + 1 1 O 1S 0.97744 -0.22199 0.00000 0.00000 0.00000 + 2 2S -0.00796 0.56223 0.00000 0.00000 0.00000 + 3 3S 0.04263 0.16095 0.00000 0.00000 0.00000 + 4 4S 0.00214 0.37874 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.37971 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.39445 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.39445 + 8 6PX 0.00000 0.00000 0.47556 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.50609 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.50609 + 11 7PX 0.00000 0.00000 0.36318 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.30895 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.30895 + 14 8D 0 -0.00009 -0.00018 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00015 0.00032 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00009 -0.00137 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00016 0.00237 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00439 + 25 10F+1 0.00000 0.00000 0.00252 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00179 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00566 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 -0.00325 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 -0.00694 0.00000 + 6 7 8 9 10 + V V V (T2G)--V (T2G)--V + Eigenvalues -- 0.69883 0.69883 0.74434 0.88780 1.61205 + 1 1 O 1S 0.00000 0.00000 0.00000 0.03660 0.00000 + 2 2S 0.00000 0.00000 0.00000 -1.36423 0.00000 + 3 3S 0.00000 0.00000 0.00000 -0.24213 0.00000 + 4 4S 0.00000 0.00000 0.00000 1.66455 0.00000 + 5 5PX 0.00000 0.00000 -0.24894 0.00000 0.00000 + 6 5PY -0.22858 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 -0.22858 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 -0.76254 0.00000 0.00000 + 9 6PY -0.74267 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 -0.74267 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 1.20076 0.00000 0.00000 + 12 7PY 1.21747 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 1.21747 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 -0.00282 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01439 + 17 8D+2 0.00000 0.00000 0.00000 0.00489 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00530 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 1.00729 + 22 9D+2 0.00000 0.00000 0.00000 -0.00917 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 -0.00127 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 -0.00162 0.00000 0.00000 + 26 10F-1 -0.00052 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00164 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0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00001 0.00001 0.00001 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00002 0.00002 0.00000 0.00002 + 25 10F+1 0.00001 0.00001 0.00001 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00003 0.00003 0.00000 0.00003 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00002 0.00001 0.00001 0.00000 + 30 10F-3 0.00005 0.00005 0.00000 0.00005 + Condensed to atoms (all electrons): + 1 + 1 O 8.000000 + Atomic-Atomic Spin Densities. + 1 + 1 O 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 O 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 2.000000 + Electronic spatial extent (au): = 11.0784 + 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= -5.7659 YY= -4.5675 ZZ= -4.5675 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7989 YY= 0.3995 ZZ= 0.3995 + 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= -4.4322 YYYY= -2.9305 ZZZZ= -2.9305 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.2271 XXZZ= -1.2271 YYZZ= -0.9768 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.780746009743D+02 KE= 7.480863908755D+01 + Symmetry AG KE= 6.464163452236D+01 + Symmetry B1G KE= 2.484590412403D-37 + Symmetry B2G KE= 2.484590412404D-37 + Symmetry B3G KE= 4.056750647209D-54 + Symmetry AU KE= 3.091703283850D-36 + Symmetry B1U KE= 2.623872960541D+00 + Symmetry B2U KE= 2.623872960541D+00 + Symmetry B3U KE= 4.919258644113D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -20.703086 29.222454 + 2 (A1G)--O -1.402160 3.098364 + 3 O -0.698996 2.459629 + 4 O -0.698996 2.623873 + 5 O -0.604148 2.623873 + 6 V 0.698830 1.679389 + 7 V 0.698830 1.679389 + 8 V 0.744340 1.834686 + 9 (T2G)--V 0.887804 2.564825 + 10 (T2G)--V 1.612055 2.239822 + 11 (T2G)--V 1.612055 2.239822 + 12 (T2G)--V 1.658290 2.240062 + 13 (T2G)--V 1.658290 2.240062 + 14 (T2G)--V 1.671944 2.240310 + 15 V 3.937978 9.369778 + 16 V 3.937978 9.369778 + 17 V 4.014144 9.378432 + 18 V 5.410494 6.426000 + 19 V 5.410494 6.426000 + 20 V 5.457613 6.426000 + 21 (A2U)--V 5.457613 6.426000 + 22 V 5.485705 6.425642 + 23 V 5.485705 6.425642 + 24 V 5.494930 6.425934 + 25 (T2G)--V 6.517861 9.285026 + 26 (T2G)--V 6.517861 9.285026 + 27 (T2G)--V 6.586622 9.284786 + 28 (T2G)--V 6.586622 9.284786 + 29 (T2G)--V 6.608333 9.286443 + 30 (T2G)--V 7.486490 24.509688 + Total kinetic energy from orbitals= 8.005638500864D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -4.051108 2.025554 2.025554 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -4.0511 293.135 104.598 97.779 1.0000 0.0000 0.0000 + 1 O(17) Bbb 2.0256 -146.568 -52.299 -48.890 0.0000 0.0000 1.0000 + Bcc 2.0256 -146.568 -52.299 -48.890 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Apr 1 13:58:43 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVTZ\O1(3)\LOOS\01-Apr-2019\0 + \\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\O\\Version=ES64L-G09R + evD.01\HF=-74.8056444\MP2=-74.9551028\MP3=-74.9698011\PUHF=-74.8056444 + \PMP2-0=-74.9551028\MP4SDQ=-74.9707457\CCSD=-74.970882\CCSD(T)=-74.973 + 8562\RMSD=1.777e-09\PG=OH [O(O1)]\\@ + + + WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL + Job cpu time: 0 days 0 hours 0 minutes 9.7 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Mon Apr 1 13:58:43 2019.