diff --git a/QA/tests/dft_boron_imom/dft_boron_imom.nw b/QA/tests/dft_boron_imom/dft_boron_imom.nw index 44edf925ae..1606cd944d 100644 --- a/QA/tests/dft_boron_imom/dft_boron_imom.nw +++ b/QA/tests/dft_boron_imom/dft_boron_imom.nw @@ -20,20 +20,19 @@ end task dft dft - max_ovl + imom mult 2 xc hfexch vectors input boron_ground.mos swap alpha 8 3 output boron_imom.mos convergence lshift 0. density 1d-9 end -set dft:imom t task dft dft vectors input boron_ground.mos swap alpha 8 3 output boron_mom.mos + max_ovl end -set dft:imom f -task dft \ No newline at end of file +task dft diff --git a/QA/tests/dft_boron_imom/dft_boron_imom.out b/QA/tests/dft_boron_imom/dft_boron_imom.out index 0961f60543..dc110b37fb 100644 --- a/QA/tests/dft_boron_imom/dft_boron_imom.out +++ b/QA/tests/dft_boron_imom/dft_boron_imom.out @@ -1,5 +1,5 @@ - argument 1 = /home/edo/nwchem/nwchem-flaccid-fraction/QA/tests/dft_boron_imom/dft_boron_imom.nw - NWChem w/ OpenMP: maximum threads = 1 + argument 1 = /Users/edo/nwchem/nwchem-flaccid-fraction/QA/tests/dft_boron_imom/dft_boron_imom.nw + NWChem w/ OpenMP: maximum threads = 12 @@ -26,22 +26,21 @@ end task dft dft - max_ovl + imom mult 2 xc hfexch vectors input boron_ground.mos swap alpha 8 3 output boron_imom.mos convergence lshift 0. density 1d-9 end -set dft:imom t task dft dft vectors input boron_ground.mos swap alpha 8 3 output boron_mom.mos + max_ovl end -set dft:imom f task dft ================================================================================ @@ -83,21 +82,21 @@ task dft Job information --------------- - hostname = mica - program = /home/edo/nwchem/nwchem-flaccid-fraction/bin/LINUX64/nwchem - date = Thu Feb 29 11:08:09 2024 + hostname = WE40672 + program = /Users/edo/nwchem/nwchem-flaccid-fraction/bin/MACX64/nwchem + date = Wed Mar 6 16:42:03 2024 - compiled = Wed_Feb_28_17:24:33_2024 - source = /home/edo/nwchem/nwchem-flaccid-fraction + compiled = Wed_Mar_06_16:41:40_2024 + source = /Users/edo/nwchem/nwchem-flaccid-fraction nwchem branch = 7.2.1 - nwchem revision = v7.2.0-beta1-1016-g1539d432fc + nwchem revision = v7.2.0-beta1-1043-g7029680f5d ga revision = 5.8.0 use scalapack = T - input = /home/edo/nwchem/nwchem-flaccid-fraction/QA/tests/dft_boron_imom/dft_boron_imom.nw + input = /Users/edo/nwchem/nwchem-flaccid-fraction/QA/tests/dft_boron_imom/dft_boron_imom.nw prefix = dft_boron_imom. data base = ./dft_boron_imom.db status = startup - nproc = 1 + nproc = 2 time left = -1s @@ -105,8 +104,8 @@ task dft Memory information ------------------ - heap = 26214400 doubles = 200.0 Mbytes - stack = 26214397 doubles = 200.0 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) total = 104857597 doubles = 800.0 Mbytes verify = yes @@ -352,9 +351,9 @@ task dft Orbital symmetries: - 1 a1 2 a1 3 b1 4 b2 5 a1 - 6 a1 7 b1 8 b2 9 a1 10 a1 - 11 a1 12 b2 13 a2 + 1 a1 2 a1 3 a1 4 b2 5 b1 + 6 a1 7 b1 8 a1 9 b2 10 a1 + 11 a1 12 b1 13 a2 Symmetry analysis of molecular orbitals - initial beta @@ -373,18 +372,30 @@ task dft Orbital symmetries: - 1 a1 2 a1 3 b1 4 b2 5 a1 - 6 a1 7 b1 8 b2 9 a1 10 a1 - 11 a1 12 b2 13 a2 + 1 a1 2 a1 3 a1 4 b2 5 b1 + 6 a1 7 b1 8 a1 9 b2 10 a1 + 11 a1 12 b1 13 a2 Time after variat. SCF: 0.2 Time prior to 1st pass: 0.2 + Integral file = ./dft_boron_imom.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 252999 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.565D+03 #integrals = 7.297D+04 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + !! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated @@ -395,19 +406,83 @@ task dft Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.21 26212440 - Stack Space remaining (MW): 26.21 26213916 + Heap Space remaining (MW): 25.82 25819204 + Stack Space remaining (MW): 26.21 26213924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -24.4800253006 -2.45D+01 6.06D-03 2.35D-02 0.3 1.54D-03 4.67D-03 - !! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -24.5217884924 -4.18D-02 2.33D-03 4.81D-03 0.4 + 8.19D-04 1.40D-03 + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -24.5295754720 -7.79D-03 1.89D-03 1.16D-03 0.4 + 1.05D-03 4.78D-04 + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -24.5320868941 -2.51D-03 3.24D-04 5.10D-05 0.5 + 1.84D-04 1.76D-05 + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -24.5321631225 -7.62D-05 9.88D-05 2.22D-06 0.5 + 1.10D-04 5.03D-06 + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated @@ -416,95 +491,31 @@ task dft !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated - d= 0,ls=0.0,diis 2 -24.5217884924 -4.18D-02 2.33D-03 4.81D-03 0.3 - 8.19D-04 1.40D-03 - - !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 3 -24.5295754720 -7.79D-03 1.89D-03 1.16D-03 0.4 - 1.05D-03 4.78D-04 - - !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 4 -24.5320868941 -2.51D-03 3.24D-04 5.10D-05 0.5 - 1.84D-04 1.76D-05 - - !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 5 -24.5321631225 -7.62D-05 9.88D-05 2.22D-06 0.5 - 1.10D-04 5.03D-06 - - !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - Resetting Diis d= 0,ls=0.0,diis 6 -24.5321713859 -8.26D-06 1.42D-05 1.09D-07 0.6 1.24D-05 6.05D-08 - !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated - - !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 7 -24.5321715283 -1.42D-07 1.74D-06 2.00D-09 0.7 + d= 0,ls=0.0,diis 7 -24.5321715283 -1.42D-07 1.74D-06 2.00D-09 0.6 4.01D-07 2.60D-10 Total DFT energy = -24.532171528273 - One electron energy = -32.365433186348 - Coulomb energy = 11.602111652558 - Exchange-Corr. energy = -3.768849994483 + One electron energy = -32.365433186358 + Coulomb energy = 11.602111652570 + Exchange-Corr. energy = -3.768849994484 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 0.000000000000 @@ -518,9 +529,9 @@ task dft irrep alpha beta -------- -------- -------- - a1 2.0 2.0 + a1 3.0 2.0 a2 0.0 0.0 - b1 1.0 0.0 + b1 0.0 0.0 b2 0.0 0.0 @@ -528,334 +539,316 @@ task dft ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-7.701729D+00 Symmetry=a1 - MO Center= 9.1D-25, -1.0D-26, 1.9D-19, r^2= 4.0D-02 + MO Center= 5.8D-28, 9.6D-27, 4.3D-21, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.979333 1 B s 3 0.038646 1 B s Vector 2 Occ=1.000000D+00 E=-5.453998D-01 Symmetry=a1 - MO Center= 2.9D-16, -8.7D-17, 1.2D-16, r^2= 1.3D+00 + MO Center= -3.4D-18, -2.4D-16, -1.1D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.589301 1 B s 4 0.386871 1 B s - 3 0.124323 1 B s 27 0.031713 1 B d 2 + 3 0.124323 1 B s 25 0.036619 1 B d 0 - Vector 3 Occ=1.000000D+00 E=-3.184818D-01 Symmetry=b1 - MO Center= -5.8D-16, -3.6D-16, 4.2D-17, r^2= 1.7D+00 + Vector 3 Occ=1.000000D+00 E=-3.184818D-01 Symmetry=a1 + MO Center= 3.1D-18, -4.7D-19, 1.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.513714 1 B px 6 0.338619 1 B px - 12 0.335614 1 B px + 11 0.513714 1 B pz 8 0.338619 1 B pz + 14 0.335614 1 B pz - Vector 4 Occ=0.000000D+00 E= 2.484034D-02 Symmetry=a1 - MO Center= 2.7D-32, -6.6D-33, -3.0D-15, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.716102 1 B pz 11 0.234288 1 B pz - 14 0.198805 1 B pz 8 0.138304 1 B pz - - Vector 5 Occ=0.000000D+00 E= 2.484034D-02 Symmetry=b2 - MO Center= 2.6D-31, 8.7D-17, -1.4D-16, r^2= 1.0D+01 + Vector 4 Occ=0.000000D+00 E= 2.484034D-02 Symmetry=b2 + MO Center= 1.3D-31, 2.4D-16, -3.2D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.716102 1 B py 10 0.234288 1 B py 13 0.198805 1 B py 7 0.138304 1 B py - Vector 6 Occ=0.000000D+00 E= 5.910935D-02 Symmetry=b1 - MO Center= 8.6D-15, -7.5D-16, -1.6D-16, r^2= 2.0D+01 + Vector 5 Occ=0.000000D+00 E= 2.484034D-02 Symmetry=b1 + MO Center= 3.4D-18, -1.8D-31, -2.5D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.182620 1 B px 12 -0.401276 1 B px - 6 -0.082595 1 B px 9 -0.041451 1 B px + 15 0.716102 1 B px 9 0.234288 1 B px + 12 0.198805 1 B px 6 0.138304 1 B px + + Vector 6 Occ=0.000000D+00 E= 5.910935D-02 Symmetry=a1 + MO Center= 3.0D-14, -7.3D-15, -2.8D-15, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.182620 1 B pz 14 -0.401276 1 B pz + 8 -0.082595 1 B pz 11 -0.041451 1 B pz Vector 7 Occ=0.000000D+00 E= 6.568609D-02 Symmetry=a1 - MO Center= -8.0D-15, 3.1D-15, 1.4D-15, r^2= 1.2D+01 + MO Center= 3.0D-15, -4.1D-20, -5.0D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.638219 1 B s 4 -1.068183 1 B s 1 0.061029 1 B s 3 -0.031507 1 B s - 2 -0.027680 1 B s 32 -0.027274 1 B d 2 + 30 -0.031494 1 B d 0 2 -0.027680 1 B s - Vector 8 Occ=0.000000D+00 E= 8.848721D-02 Symmetry=b2 - MO Center= 2.9D-29, -3.1D-15, -9.6D-16, r^2= 1.3D+01 + Vector 8 Occ=0.000000D+00 E= 8.848721D-02 Symmetry=b1 + MO Center= -3.0D-15, 2.1D-30, 8.2D-16, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.990806 1 B px 12 -0.835544 1 B px + 6 -0.203811 1 B px 9 -0.199701 1 B px + + Vector 9 Occ=0.000000D+00 E= 8.848721D-02 Symmetry=b2 + MO Center= 5.6D-32, 4.4D-20, -1.1D-15, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.990806 1 B py 13 -0.835544 1 B py 7 -0.203811 1 B py 10 -0.199701 1 B py - Vector 9 Occ=0.000000D+00 E= 8.848721D-02 Symmetry=a1 - MO Center= -1.1D-31, -2.5D-31, 4.7D-16, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.990806 1 B pz 14 -0.835544 1 B pz - 8 -0.203811 1 B pz 11 -0.199701 1 B pz - Vector 10 Occ=0.000000D+00 E= 1.881610D-01 Symmetry=a1 - MO Center= -1.7D-29, 1.3D-32, 1.2D-15, r^2= 8.6D+00 + MO Center= -1.9D-16, 3.7D-16, 3.1D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.919686 1 B d 0 32 0.530981 1 B d 2 - 25 -0.110043 1 B d 0 27 -0.063533 1 B d 2 - 20 0.031279 1 B d 0 + 32 1.061962 1 B d 2 27 -0.127067 1 B d 2 + 22 0.036118 1 B d 2 - Vector 11 Occ=0.000000D+00 E= 1.881610D-01 Symmetry=b2 - MO Center= -8.7D-33, 2.2D-31, 1.9D-15, r^2= 8.6D+00 + Vector 11 Occ=0.000000D+00 E= 1.881610D-01 Symmetry=a2 + MO Center= -1.9D-16, -1.3D-15, -6.0D-17, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.061962 1 B d -1 24 -0.127067 1 B d -1 - 19 0.036118 1 B d -1 + 28 1.061962 1 B d -2 23 -0.127067 1 B d -2 + 18 0.036118 1 B d -2 Vector 12 Occ=0.000000D+00 E= 1.890514D-01 Symmetry=b1 - MO Center= -1.4D-32, -1.9D-33, -2.3D-16, r^2= 8.6D+00 + MO Center= -3.0D-14, 5.7D-29, 2.2D-15, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.052844 1 B d 1 26 -0.109192 1 B d 1 21 0.039237 1 B d 1 - Vector 13 Occ=0.000000D+00 E= 1.890514D-01 Symmetry=a2 - MO Center= 2.2D-32, 7.7D-16, 6.2D-16, r^2= 8.6D+00 + Vector 13 Occ=0.000000D+00 E= 1.890514D-01 Symmetry=b2 + MO Center= 1.4D-28, 7.2D-15, 1.2D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.052844 1 B d -2 23 -0.109192 1 B d -2 - 18 0.039237 1 B d -2 + 29 1.052844 1 B d -1 24 -0.109192 1 B d -1 + 19 0.039237 1 B d -1 Vector 14 Occ=0.000000D+00 E= 1.897693D-01 Symmetry=a1 - MO Center= -2.3D-16, 1.3D-22, 1.0D-16, r^2= 8.5D+00 + MO Center= 5.0D-22, -6.8D-24, -4.1D-16, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.909150 1 B d 2 30 -0.524898 1 B d 0 - 27 -0.090977 1 B d 2 4 -0.055270 1 B s - 5 0.053960 1 B s 25 0.052526 1 B d 0 - 22 0.034316 1 B d 2 + 30 1.049796 1 B d 0 25 -0.105052 1 B d 0 + 4 -0.055270 1 B s 5 0.053960 1 B s + 20 0.039624 1 B d 0 - Vector 15 Occ=0.000000D+00 E= 3.451676D-01 Symmetry=b1 - MO Center= -3.9D-18, 4.8D-18, 4.4D-16, r^2= 7.1D+00 + Vector 15 Occ=0.000000D+00 E= 3.451676D-01 Symmetry=a1 + MO Center= 7.3D-20, -3.8D-18, -9.6D-16, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.629681 1 B px 9 -0.927634 1 B px - 15 -0.619254 1 B px 6 -0.215067 1 B px + 14 1.629681 1 B pz 11 -0.927634 1 B pz + 17 -0.619254 1 B pz 8 -0.215067 1 B pz - Vector 16 Occ=0.000000D+00 E= 3.910295D-01 Symmetry=b2 - MO Center= -3.8D-33, 4.8D-23, -3.7D-16, r^2= 5.6D+00 + Vector 16 Occ=0.000000D+00 E= 3.910295D-01 Symmetry=b1 + MO Center= 2.0D-16, 1.0D-15, 2.3D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.498726 1 B px 9 -1.084728 1 B px + 15 -0.540313 1 B px 6 -0.249477 1 B px + + Vector 17 Occ=0.000000D+00 E= 3.910295D-01 Symmetry=b2 + MO Center= -2.0D-16, -3.5D-16, 2.2D-16, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.498726 1 B py 10 -1.084728 1 B py 16 -0.540313 1 B py 7 -0.249477 1 B py - Vector 17 Occ=0.000000D+00 E= 3.910295D-01 Symmetry=a1 - MO Center= 5.5D-32, -1.5D-34, -2.3D-17, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.498726 1 B pz 11 -1.084728 1 B pz - 17 -0.540313 1 B pz 8 -0.249477 1 B pz - Vector 18 Occ=0.000000D+00 E= 5.060970D-01 Symmetry=a1 - MO Center= -2.0D-16, -4.9D-23, -4.3D-17, r^2= 5.2D+00 + MO Center= 6.5D-22, -3.7D-21, 4.4D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.834761 1 B s 2 -1.679501 1 B s 5 -1.187033 1 B s 1 -0.558989 1 B s - 3 -0.352179 1 B s 27 -0.051217 1 B d 2 - 25 0.029570 1 B d 0 32 0.028472 1 B d 2 + 3 -0.352179 1 B s 25 -0.059140 1 B d 0 + 30 0.032876 1 B d 0 Vector 19 Occ=0.000000D+00 E= 6.528460D-01 Symmetry=a1 - MO Center= 1.4D-16, 1.2D-21, 1.8D-16, r^2= 3.5D+00 + MO Center= 1.0D-21, -1.1D-22, -8.1D-14, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.051890 1 B d 2 25 -0.607309 1 B d 0 - 32 -0.526054 1 B d 2 30 0.303717 1 B d 0 + 25 1.214617 1 B d 0 30 -0.607434 1 B d 0 4 0.123294 1 B s 2 -0.111196 1 B s 5 -0.056958 1 B s 1 -0.030670 1 B s + 20 -0.025142 1 B d 0 - Vector 20 Occ=0.000000D+00 E= 6.553915D-01 Symmetry=a2 - MO Center= 6.0D-32, 3.3D-16, 6.2D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.219192 1 B d -2 28 -0.604498 1 B d -2 - 18 -0.028703 1 B d -2 - - Vector 21 Occ=0.000000D+00 E= 6.553915D-01 Symmetry=b1 - MO Center= -6.8D-34, -1.8D-32, -1.2D-14, r^2= 3.5D+00 + Vector 20 Occ=0.000000D+00 E= 6.553915D-01 Symmetry=b1 + MO Center= 2.0D-19, -1.1D-29, -5.7D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.219192 1 B d 1 31 -0.604498 1 B d 1 21 -0.028703 1 B d 1 - Vector 22 Occ=0.000000D+00 E= 6.663393D-01 Symmetry=a1 - MO Center= -1.7D-33, 5.7D-15, 5.8D-15, r^2= 4.1D+00 + Vector 21 Occ=0.000000D+00 E= 6.553915D-01 Symmetry=b2 + MO Center= -1.6D-31, 1.5D-16, 2.3D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.835924 1 B f 0 45 0.647504 1 B f 2 - 36 -0.094774 1 B f 0 38 -0.073411 1 B f 2 + 24 1.219192 1 B d -1 29 -0.604498 1 B d -1 + 19 -0.028703 1 B d -1 + + Vector 22 Occ=0.000000D+00 E= 6.663393D-01 Symmetry=b1 + MO Center= 2.4D-20, 3.7D-16, 2.1D-28, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.057370 1 B f 3 39 -0.119880 1 B f 3 Vector 23 Occ=0.000000D+00 E= 6.663393D-01 Symmetry=b2 - MO Center= 5.5D-28, -2.1D-18, -4.5D-13, r^2= 4.1D+00 + MO Center= 3.6D-16, -5.0D-18, 4.4D-28, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.023794 1 B f -1 40 0.264342 1 B f -3 - 35 -0.116074 1 B f -1 33 -0.029970 1 B f -3 + 40 1.057370 1 B f -3 33 -0.119880 1 B f -3 Vector 24 Occ=0.000000D+00 E= 6.672704D-01 Symmetry=a1 - MO Center= -1.0D-25, 2.1D-18, -2.7D-15, r^2= 3.4D+00 + MO Center= -5.8D-17, -2.2D-16, 3.6D-15, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.062513 1 B d 0 27 0.613442 1 B d 2 - 30 -0.511047 1 B d 0 32 -0.295053 1 B d 2 - 20 -0.036889 1 B d 0 + 27 1.226884 1 B d 2 32 -0.590106 1 B d 2 + 22 -0.042596 1 B d 2 - Vector 25 Occ=0.000000D+00 E= 6.672704D-01 Symmetry=b2 - MO Center= -2.3D-14, -5.7D-15, 4.4D-13, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 6.672704D-01 Symmetry=a2 + MO Center= -4.8D-15, 8.6D-16, -1.4D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.226884 1 B d -1 29 -0.590106 1 B d -1 - 19 -0.042596 1 B d -1 + 23 1.226884 1 B d -2 28 -0.590106 1 B d -2 + 18 -0.042596 1 B d -2 - Vector 26 Occ=0.000000D+00 E= 6.725492D-01 Symmetry=a2 - MO Center= 2.3D-14, 1.1D-30, -6.8D-15, r^2= 4.1D+00 + Vector 26 Occ=0.000000D+00 E= 6.725492D-01 Symmetry=a1 + MO Center= -1.8D-17, -1.7D-17, -3.9D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.056728 1 B f 2 38 -0.118406 1 B f 2 + + Vector 27 Occ=0.000000D+00 E= 6.725492D-01 Symmetry=a2 + MO Center= 4.2D-17, -1.2D-16, 1.4D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.056728 1 B f -2 34 -0.118406 1 B f -2 - Vector 27 Occ=0.000000D+00 E= 6.725492D-01 Symmetry=b1 - MO Center= 1.0D-25, 5.6D-31, 1.2D-14, r^2= 4.1D+00 + Vector 28 Occ=0.000000D+00 E= 6.762681D-01 Symmetry=b1 + MO Center= 1.2D-16, -8.2D-16, -5.3D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.835417 1 B f 1 46 0.647111 1 B f 3 - 37 -0.093608 1 B f 1 39 -0.072509 1 B f 3 - - Vector 28 Occ=0.000000D+00 E= 6.762681D-01 Symmetry=a1 - MO Center= -8.0D-25, 1.3D-17, -3.2D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.834924 1 B f 2 43 -0.646730 1 B f 0 - 38 -0.092799 1 B f 2 36 0.071881 1 B f 0 - 14 0.027476 1 B pz + 44 1.056105 1 B f 1 37 -0.117382 1 B f 1 + 12 -0.027476 1 B px Vector 29 Occ=0.000000D+00 E= 6.762681D-01 Symmetry=b2 - MO Center= 1.1D-16, 1.3D-20, 6.5D-15, r^2= 4.1D+00 + MO Center= 4.7D-15, 3.9D-16, 8.5D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.022569 1 B f -3 42 -0.264026 1 B f -1 - 33 -0.113655 1 B f -3 35 0.029345 1 B f -1 + 42 1.056105 1 B f -1 35 -0.117382 1 B f -1 13 0.027476 1 B py - Vector 30 Occ=0.000000D+00 E= 6.774827D-01 Symmetry=b1 - MO Center= 1.8D-20, -1.9D-23, -7.6D-17, r^2= 4.1D+00 + Vector 30 Occ=0.000000D+00 E= 6.774827D-01 Symmetry=a1 + MO Center= -4.8D-18, 4.5D-18, 8.2D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 0.834800 1 B f 3 44 -0.646633 1 B f 1 - 39 -0.092525 1 B f 3 37 0.071670 1 B f 1 - 12 -0.028913 1 B px + 43 1.055948 1 B f 0 36 -0.117036 1 B f 0 + 14 0.028913 1 B pz - Vector 31 Occ=0.000000D+00 E= 1.523045D+00 Symmetry=b1 - MO Center= 1.2D-20, 1.7D-24, -4.5D-16, r^2= 1.9D+00 + Vector 31 Occ=0.000000D+00 E= 1.523045D+00 Symmetry=a1 + MO Center= -2.6D-24, 2.4D-24, -4.1D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.597986 1 B px 6 -1.296484 1 B px - 12 -0.857302 1 B px 15 0.245920 1 B px + 11 1.597986 1 B pz 8 -1.296484 1 B pz + 14 -0.857302 1 B pz 17 0.245920 1 B pz - Vector 32 Occ=0.000000D+00 E= 1.550609D+00 Symmetry=b2 - MO Center= 8.2D-36, 1.9D-22, -5.3D-17, r^2= 1.8D+00 + Vector 32 Occ=0.000000D+00 E= 1.550609D+00 Symmetry=b1 + MO Center= -7.4D-17, 1.0D-18, 1.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.551855 1 B px 6 -1.313673 1 B px + 12 -0.825084 1 B px 15 0.237143 1 B px + + Vector 33 Occ=0.000000D+00 E= 1.550609D+00 Symmetry=b2 + MO Center= -4.7D-18, -2.3D-16, 2.8D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.551855 1 B py 7 -1.313673 1 B py 13 -0.825084 1 B py 16 0.237143 1 B py - Vector 33 Occ=0.000000D+00 E= 1.550609D+00 Symmetry=a1 - MO Center= 1.9D-32, -1.6D-23, 6.2D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.551855 1 B pz 8 -1.313673 1 B pz - 14 -0.825084 1 B pz 17 0.237143 1 B pz - Vector 34 Occ=0.000000D+00 E= 2.116917D+00 Symmetry=a1 - MO Center= -1.7D-17, 3.7D-22, 1.4D-17, r^2= 1.3D+00 + MO Center= -4.7D-23, -5.5D-23, -9.9D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.073468 1 B d 2 27 -0.723724 1 B d 2 - 20 -0.619767 1 B d 0 25 0.417843 1 B d 0 - 32 0.239090 1 B d 2 30 -0.138039 1 B d 0 - 2 -0.028788 1 B s + 20 1.239534 1 B d 0 25 -0.835685 1 B d 0 + 30 0.276078 1 B d 0 2 -0.028788 1 B s Vector 35 Occ=0.000000D+00 E= 2.118209D+00 Symmetry=b1 - MO Center= 4.7D-25, -2.4D-32, 2.2D-16, r^2= 1.3D+00 + MO Center= 2.3D-17, 1.2D-16, 5.7D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.239635 1 B d 1 26 -0.831389 1 B d 1 31 0.274854 1 B d 1 - Vector 36 Occ=0.000000D+00 E= 2.118209D+00 Symmetry=a2 - MO Center= -1.1D-16, -5.0D-24, -1.7D-16, r^2= 1.3D+00 + Vector 36 Occ=0.000000D+00 E= 2.118209D+00 Symmetry=b2 + MO Center= -4.2D-17, 1.3D-17, 5.7D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.239635 1 B d -2 23 -0.831389 1 B d -2 - 28 0.274854 1 B d -2 + 19 1.239635 1 B d -1 24 -0.831389 1 B d -1 + 29 0.274854 1 B d -1 Vector 37 Occ=0.000000D+00 E= 2.122974D+00 Symmetry=a1 - MO Center= -5.7D-31, 8.6D-22, -1.2D-16, r^2= 1.3D+00 + MO Center= 4.3D-19, -3.9D-19, 1.4D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.073291 1 B d 0 25 -0.707903 1 B d 0 - 22 0.619665 1 B d 2 27 -0.408708 1 B d 2 - 30 0.234714 1 B d 0 32 0.135512 1 B d 2 + 22 1.239330 1 B d 2 27 -0.817416 1 B d 2 + 32 0.271024 1 B d 2 - Vector 38 Occ=0.000000D+00 E= 2.122974D+00 Symmetry=b2 - MO Center= -2.2D-32, -7.4D-25, 1.0D-15, r^2= 1.3D+00 + Vector 38 Occ=0.000000D+00 E= 2.122974D+00 Symmetry=a2 + MO Center= -6.6D-18, -1.5D-14, -2.6D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.239330 1 B d -1 24 -0.817416 1 B d -1 - 29 0.271024 1 B d -1 + 18 1.239330 1 B d -2 23 -0.817416 1 B d -2 + 28 0.271024 1 B d -2 Vector 39 Occ=0.000000D+00 E= 2.202108D+00 Symmetry=b2 - MO Center= -5.9D-34, -4.5D-25, -1.7D-17, r^2= 1.6D+00 + MO Center= 3.9D-17, 3.7D-17, -9.2D-29, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.129444 1 B f -1 42 -0.490881 1 B f -1 - 33 0.291621 1 B f -3 40 -0.126745 1 B f -3 + 33 1.166485 1 B f -3 40 -0.506979 1 B f -3 - Vector 40 Occ=0.000000D+00 E= 2.202108D+00 Symmetry=a1 - MO Center= -1.9D-32, 1.6D-17, -2.5D-16, r^2= 1.6D+00 + Vector 40 Occ=0.000000D+00 E= 2.202108D+00 Symmetry=b1 + MO Center= -7.7D-22, 1.5D-14, 9.7D-31, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.922187 1 B f 0 38 0.714323 1 B f 2 - 43 -0.400802 1 B f 0 45 -0.310460 1 B f 2 + 39 1.166485 1 B f 3 46 -0.506979 1 B f 3 Vector 41 Occ=0.000000D+00 E= 2.211754D+00 Symmetry=a2 - MO Center= 1.9D-17, 1.8D-32, 1.2D-16, r^2= 1.6D+00 + MO Center= 3.9D-32, 1.7D-33, 3.3D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.166636 1 B f -2 41 -0.508315 1 B f -2 - Vector 42 Occ=0.000000D+00 E= 2.211754D+00 Symmetry=b1 - MO Center= -4.8D-30, -3.5D-32, -1.1D-16, r^2= 1.6D+00 + Vector 42 Occ=0.000000D+00 E= 2.211754D+00 Symmetry=a1 + MO Center= -8.1D-33, -1.3D-33, -1.4D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.922306 1 B f 1 39 0.714415 1 B f 3 - 44 -0.401858 1 B f 1 46 -0.311278 1 B f 3 + 38 1.166636 1 B f 2 45 -0.508315 1 B f 2 - Vector 43 Occ=0.000000D+00 E= 2.217446D+00 Symmetry=a1 - MO Center= 8.5D-34, 1.0D-20, 4.3D-17, r^2= 1.6D+00 + Vector 43 Occ=0.000000D+00 E= 2.217446D+00 Symmetry=b2 + MO Center= 1.5D-17, 6.7D-19, -5.5D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.922363 1 B f 2 36 -0.714459 1 B f 0 - 45 -0.402543 1 B f 2 43 0.311809 1 B f 0 + 35 1.166707 1 B f -1 42 -0.509182 1 B f -1 - Vector 44 Occ=0.000000D+00 E= 2.217446D+00 Symmetry=b2 - MO Center= -7.7D-33, -3.7D-22, -9.0D-16, r^2= 1.6D+00 + Vector 44 Occ=0.000000D+00 E= 2.217446D+00 Symmetry=b1 + MO Center= -1.4D-18, 3.0D-18, 9.5D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.129659 1 B f -3 40 -0.493013 1 B f -3 - 35 -0.291677 1 B f -1 42 0.127295 1 B f -1 + 37 1.166707 1 B f 1 44 -0.509182 1 B f 1 - Vector 45 Occ=0.000000D+00 E= 2.219326D+00 Symmetry=b1 - MO Center= 4.0D-21, -9.1D-34, -1.4D-17, r^2= 1.6D+00 + Vector 45 Occ=0.000000D+00 E= 2.219326D+00 Symmetry=a1 + MO Center= -7.7D-34, 8.5D-34, 4.3D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.922381 1 B f 3 37 -0.714473 1 B f 1 - 46 -0.402782 1 B f 3 44 0.311994 1 B f 1 + 36 1.166730 1 B f 0 43 -0.509483 1 B f 0 Vector 46 Occ=0.000000D+00 E= 3.173757D+00 Symmetry=a1 - MO Center= 2.9D-18, -6.0D-26, -1.3D-16, r^2= 2.2D+00 + MO Center= 1.6D-33, -1.5D-33, 1.1D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 3.591677 1 B s 3 -2.566343 1 B s @@ -867,338 +860,320 @@ task dft ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-7.686746D+00 Symmetry=a1 - MO Center= -1.1D-27, -6.8D-27, 2.2D-19, r^2= 4.0D-02 + MO Center= 1.1D-25, 9.1D-28, 1.3D-19, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.981117 1 B s 3 0.035535 1 B s Vector 2 Occ=1.000000D+00 E=-4.465527D-01 Symmetry=a1 - MO Center= -1.6D-16, -2.5D-16, -4.2D-16, r^2= 1.4D+00 + MO Center= 1.5D-16, 1.0D-16, 4.6D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.551321 1 B s 4 0.422041 1 B s - 3 0.114167 1 B s 27 -0.026981 1 B d 2 + 3 0.114167 1 B s 25 -0.031155 1 B d 0 Vector 3 Occ=0.000000D+00 E= 2.922146D-02 Symmetry=b2 - MO Center= -5.5D-33, 2.5D-16, -4.2D-16, r^2= 1.2D+01 + MO Center= 2.7D-31, -1.1D-16, 1.2D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.792274 1 B py 10 0.203360 1 B py 13 0.144126 1 B py 7 0.116332 1 B py - Vector 4 Occ=0.000000D+00 E= 2.922146D-02 Symmetry=a1 - MO Center= -1.2D-32, 8.1D-33, 4.2D-15, r^2= 1.2D+01 + Vector 4 Occ=0.000000D+00 E= 2.922146D-02 Symmetry=b1 + MO Center= -1.5D-16, -9.3D-34, 4.5D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.792274 1 B pz 11 0.203360 1 B pz - 14 0.144126 1 B pz 8 0.116332 1 B pz + 15 0.792274 1 B px 9 0.203360 1 B px + 12 0.144126 1 B px 6 0.116332 1 B px - Vector 5 Occ=0.000000D+00 E= 4.389597D-02 Symmetry=b1 - MO Center= 3.6D-15, -4.7D-16, -1.7D-15, r^2= 1.6D+01 + Vector 5 Occ=0.000000D+00 E= 4.389597D-02 Symmetry=a1 + MO Center= -2.8D-15, -1.2D-15, -2.5D-15, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.989405 1 B px 9 0.134361 1 B px - 6 0.060661 1 B px 12 -0.055451 1 B px + 17 0.989405 1 B pz 11 0.134361 1 B pz + 8 0.060661 1 B pz 14 -0.055451 1 B pz Vector 6 Occ=0.000000D+00 E= 7.051179D-02 Symmetry=a1 - MO Center= -3.2D-15, 8.4D-17, -3.8D-15, r^2= 1.2D+01 + MO Center= 5.3D-16, 6.1D-15, 2.4D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.659844 1 B s 4 -1.133246 1 B s - 1 0.070026 1 B s 32 -0.041227 1 B d 2 + 1 0.070026 1 B s 30 -0.047605 1 B d 0 3 -0.026425 1 B s Vector 7 Occ=0.000000D+00 E= 9.599415D-02 Symmetry=b2 - MO Center= 2.2D-31, -8.4D-17, 1.4D-17, r^2= 1.1D+01 + MO Center= -6.6D-32, -6.1D-15, 9.7D-17, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.938169 1 B py 13 0.884829 1 B py 7 0.207407 1 B py 10 0.194095 1 B py - Vector 8 Occ=0.000000D+00 E= 9.599415D-02 Symmetry=a1 - MO Center= -4.2D-31, 5.5D-33, 7.4D-16, r^2= 1.1D+01 + Vector 8 Occ=0.000000D+00 E= 9.599415D-02 Symmetry=b1 + MO Center= -5.3D-16, -1.5D-31, -2.5D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.938169 1 B pz 14 0.884829 1 B pz - 8 0.207407 1 B pz 11 0.194095 1 B pz + 15 -0.938169 1 B px 12 0.884829 1 B px + 6 0.207407 1 B px 9 0.194095 1 B px - Vector 9 Occ=0.000000D+00 E= 1.312319D-01 Symmetry=b1 - MO Center= -7.8D-20, 1.1D-18, 4.9D-17, r^2= 7.9D+00 + Vector 9 Occ=0.000000D+00 E= 1.312319D-01 Symmetry=a1 + MO Center= -3.0D-17, -2.0D-17, -1.1D-15, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.995126 1 B px 15 -0.753680 1 B px - 6 0.215710 1 B px 9 0.156783 1 B px + 14 0.995126 1 B pz 17 -0.753680 1 B pz + 8 0.215710 1 B pz 11 0.156783 1 B pz Vector 10 Occ=0.000000D+00 E= 1.883500D-01 Symmetry=a1 - MO Center= 2.1D-29, -3.0D-31, -7.2D-16, r^2= 8.6D+00 + MO Center= -5.5D-18, -3.2D-16, -3.5D-17, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.920066 1 B d 0 32 0.531200 1 B d 2 - 25 -0.110805 1 B d 0 27 -0.063973 1 B d 2 - 20 0.031169 1 B d 0 + 32 1.062401 1 B d 2 27 -0.127946 1 B d 2 + 22 0.035991 1 B d 2 - Vector 11 Occ=0.000000D+00 E= 1.883500D-01 Symmetry=b2 - MO Center= -1.8D-31, -4.6D-34, 8.6D-16, r^2= 8.6D+00 + Vector 11 Occ=0.000000D+00 E= 1.883500D-01 Symmetry=a2 + MO Center= -3.5D-16, 3.2D-16, -2.1D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.062401 1 B d -1 24 -0.127946 1 B d -1 - 19 0.035991 1 B d -1 + 28 1.062401 1 B d -2 23 -0.127946 1 B d -2 + 18 0.035991 1 B d -2 - Vector 12 Occ=0.000000D+00 E= 1.971419D-01 Symmetry=a2 - MO Center= 4.4D-32, 4.7D-16, -2.4D-16, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.070096 1 B d -2 23 -0.144203 1 B d -2 - 18 0.036824 1 B d -2 - - Vector 13 Occ=0.000000D+00 E= 1.971419D-01 Symmetry=b1 - MO Center= 2.0D-32, -8.9D-33, 1.4D-15, r^2= 8.7D+00 + Vector 12 Occ=0.000000D+00 E= 1.971419D-01 Symmetry=b1 + MO Center= 2.8D-15, 3.0D-30, -6.5D-16, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.070096 1 B d 1 26 -0.144203 1 B d 1 21 0.036824 1 B d 1 - Vector 14 Occ=0.000000D+00 E= 2.003991D-01 Symmetry=a1 - MO Center= 2.4D-17, -1.9D-22, 1.1D-17, r^2= 8.7D+00 + Vector 13 Occ=0.000000D+00 E= 1.971419D-01 Symmetry=b2 + MO Center= 7.0D-30, 1.2D-15, -1.4D-15, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.928021 1 B d 2 30 -0.535793 1 B d 0 - 27 -0.129790 1 B d 2 5 0.087638 1 B s - 4 -0.084041 1 B s 25 0.074934 1 B d 0 - 2 0.039182 1 B s 22 0.031757 1 B d 2 + 29 1.070096 1 B d -1 24 -0.144203 1 B d -1 + 19 0.036824 1 B d -1 + + Vector 14 Occ=0.000000D+00 E= 2.003991D-01 Symmetry=a1 + MO Center= -1.2D-21, 8.3D-24, -3.3D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.071586 1 B d 0 25 -0.149868 1 B d 0 + 5 0.087638 1 B s 4 -0.084041 1 B s + 2 0.039182 1 B s 20 0.036669 1 B d 0 Vector 15 Occ=0.000000D+00 E= 4.006672D-01 Symmetry=b2 - MO Center= 7.0D-34, 1.2D-22, 5.5D-17, r^2= 5.5D+00 + MO Center= 3.0D-16, 3.0D-16, 5.7D-17, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.478885 1 B py 10 -1.098207 1 B py 16 -0.528402 1 B py 7 -0.251322 1 B py - Vector 16 Occ=0.000000D+00 E= 4.006672D-01 Symmetry=a1 - MO Center= 1.2D-31, 1.7D-34, 3.9D-16, r^2= 5.5D+00 + Vector 16 Occ=0.000000D+00 E= 4.006672D-01 Symmetry=b1 + MO Center= 7.6D-17, -1.8D-16, -1.4D-16, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.478885 1 B pz 11 -1.098207 1 B pz - 17 -0.528402 1 B pz 8 -0.251322 1 B pz + 12 1.478885 1 B px 9 -1.098207 1 B px + 15 -0.528402 1 B px 6 -0.251322 1 B px - Vector 17 Occ=0.000000D+00 E= 4.385416D-01 Symmetry=b1 - MO Center= 2.5D-19, 2.0D-17, 1.6D-16, r^2= 4.9D+00 + Vector 17 Occ=0.000000D+00 E= 4.385416D-01 Symmetry=a1 + MO Center= 1.7D-21, 6.9D-22, 9.1D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.419845 1 B px 9 -1.123160 1 B px - 15 -0.491995 1 B px 6 -0.259183 1 B px + 14 1.419845 1 B pz 11 -1.123160 1 B pz + 17 -0.491995 1 B pz 8 -0.259183 1 B pz Vector 18 Occ=0.000000D+00 E= 5.299526D-01 Symmetry=a1 - MO Center= -2.8D-16, -8.3D-24, -4.5D-16, r^2= 5.0D+00 + MO Center= -2.5D-22, -8.7D-22, -7.8D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.813235 1 B s 2 -1.711609 1 B s 5 -1.157330 1 B s 1 -0.570134 1 B s - 3 -0.344558 1 B s 27 -0.047875 1 B d 2 - 32 0.034508 1 B d 2 25 0.027641 1 B d 0 + 3 -0.344558 1 B s 25 -0.055281 1 B d 0 + 30 0.039847 1 B d 0 - Vector 19 Occ=0.000000D+00 E= 6.662887D-01 Symmetry=a1 - MO Center= 4.3D-28, 8.3D-16, 3.2D-15, r^2= 4.1D+00 + Vector 19 Occ=0.000000D+00 E= 6.662887D-01 Symmetry=b2 + MO Center= -1.1D-17, -1.2D-17, -2.4D-30, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.835965 1 B f 0 45 0.647536 1 B f 2 - 36 -0.094867 1 B f 0 38 -0.073484 1 B f 2 + 40 1.057421 1 B f -3 33 -0.119999 1 B f -3 - Vector 20 Occ=0.000000D+00 E= 6.662887D-01 Symmetry=b2 - MO Center= -7.6D-28, 1.4D-19, 7.0D-14, r^2= 4.1D+00 + Vector 20 Occ=0.000000D+00 E= 6.662887D-01 Symmetry=b1 + MO Center= -4.6D-17, -9.2D-17, -3.7D-31, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.023844 1 B f -1 40 0.264355 1 B f -3 - 35 -0.116188 1 B f -1 33 -0.030000 1 B f -3 + 46 1.057421 1 B f 3 39 -0.119999 1 B f 3 Vector 21 Occ=0.000000D+00 E= 6.695909D-01 Symmetry=a1 - MO Center= -3.3D-20, -1.4D-19, -2.9D-15, r^2= 3.4D+00 + MO Center= 1.3D-17, 1.0D-17, -2.5D-16, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.063494 1 B d 0 27 0.614009 1 B d 2 - 30 -0.510663 1 B d 0 32 -0.294831 1 B d 2 - 20 -0.038489 1 B d 0 + 27 1.228018 1 B d 2 32 -0.589663 1 B d 2 + 22 -0.044443 1 B d 2 - Vector 22 Occ=0.000000D+00 E= 6.695909D-01 Symmetry=b2 - MO Center= -7.2D-15, -8.3D-16, -7.5D-14, r^2= 3.4D+00 + Vector 22 Occ=0.000000D+00 E= 6.695909D-01 Symmetry=a2 + MO Center= -4.1D-17, 4.5D-16, 4.3D-15, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.228018 1 B d -1 29 -0.589663 1 B d -1 - 19 -0.044443 1 B d -1 + 23 1.228018 1 B d -2 28 -0.589663 1 B d -2 + 18 -0.044443 1 B d -2 - Vector 23 Occ=0.000000D+00 E= 6.806829D-01 Symmetry=b1 - MO Center= 3.3D-20, -2.0D-27, -4.9D-15, r^2= 4.1D+00 + Vector 23 Occ=0.000000D+00 E= 6.806829D-01 Symmetry=a1 + MO Center= -1.4D-16, 1.7D-15, 2.6D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.837223 1 B f 1 46 0.648510 1 B f 3 - 37 -0.097772 1 B f 1 39 -0.075734 1 B f 3 + 45 1.059012 1 B f 2 38 -0.123672 1 B f 2 Vector 24 Occ=0.000000D+00 E= 6.806829D-01 Symmetry=a2 - MO Center= 7.2D-15, -2.5D-28, -5.7D-15, r^2= 4.1D+00 + MO Center= -9.7D-16, 1.5D-15, -4.1D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.059012 1 B f -2 34 -0.123672 1 B f -2 - Vector 25 Occ=0.000000D+00 E= 6.896803D-01 Symmetry=a1 - MO Center= -1.1D-23, -2.2D-19, 6.7D-16, r^2= 4.1D+00 + Vector 25 Occ=0.000000D+00 E= 6.896803D-01 Symmetry=b1 + MO Center= 6.8D-21, -4.7D-16, 3.4D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.837735 1 B f 2 43 -0.648906 1 B f 0 - 38 -0.099573 1 B f 2 36 0.077129 1 B f 0 - 14 0.038519 1 B pz + 44 1.059660 1 B f 1 37 -0.125951 1 B f 1 + 12 -0.038519 1 B px Vector 26 Occ=0.000000D+00 E= 6.896803D-01 Symmetry=b2 - MO Center= 2.6D-17, -7.7D-22, 3.9D-15, r^2= 4.1D+00 + MO Center= -3.6D-18, 1.2D-18, -1.1D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.026011 1 B f -3 42 -0.264915 1 B f -1 - 33 -0.121951 1 B f -3 13 0.038519 1 B py - 35 0.031488 1 B f -1 + 42 1.059660 1 B f -1 35 -0.125951 1 B f -1 + 13 0.038519 1 B py - Vector 27 Occ=0.000000D+00 E= 6.927665D-01 Symmetry=b1 - MO Center= -8.0D-22, -1.3D-19, 5.5D-16, r^2= 4.1D+00 + Vector 27 Occ=0.000000D+00 E= 6.927665D-01 Symmetry=a1 + MO Center= 3.4D-20, -2.2D-20, 7.3D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 0.837848 1 B f 3 44 -0.648995 1 B f 1 - 39 -0.100213 1 B f 3 37 0.077625 1 B f 1 - 12 -0.047341 1 B px + 43 1.059804 1 B f 0 36 -0.126760 1 B f 0 + 14 0.047341 1 B pz - Vector 28 Occ=0.000000D+00 E= 6.986644D-01 Symmetry=a2 - MO Center= -2.6D-17, 1.2D-19, 5.8D-15, r^2= 3.4D+00 + Vector 28 Occ=0.000000D+00 E= 6.986644D-01 Symmetry=b2 + MO Center= 9.5D-16, -1.7D-15, 1.1D-16, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.231128 1 B d -2 28 -0.577300 1 B d -2 - 18 -0.051436 1 B d -2 + 24 1.231128 1 B d -1 29 -0.577300 1 B d -1 + 19 -0.051436 1 B d -1 Vector 29 Occ=0.000000D+00 E= 6.986644D-01 Symmetry=b1 - MO Center= 1.1D-23, -1.3D-31, 4.3D-15, r^2= 3.4D+00 + MO Center= 1.4D-16, -1.5D-15, -3.3D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.231128 1 B d 1 31 -0.577300 1 B d 1 21 -0.051436 1 B d 1 Vector 30 Occ=0.000000D+00 E= 7.098093D-01 Symmetry=a1 - MO Center= 1.0D-17, -9.8D-24, -3.4D-16, r^2= 3.4D+00 + MO Center= -5.4D-24, 1.3D-22, 4.8D-17, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.065784 1 B d 2 25 -0.615331 1 B d 0 - 32 -0.495195 1 B d 2 30 0.285901 1 B d 0 - 4 0.123677 1 B s 5 -0.052494 1 B s - 2 -0.049400 1 B s 22 -0.046703 1 B d 2 - 1 -0.029646 1 B s 20 0.026964 1 B d 0 + 25 1.230662 1 B d 0 30 -0.571802 1 B d 0 + 4 0.123677 1 B s 20 -0.053928 1 B d 0 + 5 -0.052494 1 B s 2 -0.049400 1 B s + 1 -0.029646 1 B s - Vector 31 Occ=0.000000D+00 E= 1.560286D+00 Symmetry=b2 - MO Center= -1.8D-18, -6.5D-23, 5.9D-17, r^2= 1.7D+00 + Vector 31 Occ=0.000000D+00 E= 1.560286D+00 Symmetry=b1 + MO Center= -1.5D-17, -2.2D-17, 6.7D-18, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.547259 1 B px 6 -1.314845 1 B px + 12 -0.820294 1 B px 15 0.235635 1 B px + + Vector 32 Occ=0.000000D+00 E= 1.560286D+00 Symmetry=b2 + MO Center= 3.5D-17, 5.1D-17, 2.9D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.547259 1 B py 7 -1.314845 1 B py 13 -0.820294 1 B py 16 0.235635 1 B py - Vector 32 Occ=0.000000D+00 E= 1.560286D+00 Symmetry=a1 - MO Center= -1.1D-24, -7.1D-26, 1.9D-16, r^2= 1.7D+00 + Vector 33 Occ=0.000000D+00 E= 1.604286D+00 Symmetry=a1 + MO Center= 3.4D-25, 1.7D-25, -5.9D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.547259 1 B pz 8 -1.314845 1 B pz - 14 -0.820294 1 B pz 17 0.235635 1 B pz - - Vector 33 Occ=0.000000D+00 E= 1.604286D+00 Symmetry=b1 - MO Center= -1.2D-18, 3.1D-19, 5.8D-18, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.540885 1 B px 6 -1.315681 1 B px - 12 -0.808358 1 B px 15 0.231286 1 B px + 11 1.540885 1 B pz 8 -1.315681 1 B pz + 14 -0.808358 1 B pz 17 0.231286 1 B pz Vector 34 Occ=0.000000D+00 E= 2.129123D+00 Symmetry=a1 - MO Center= -5.4D-22, 2.3D-23, -4.0D-16, r^2= 1.3D+00 + MO Center= 2.5D-20, 6.5D-21, 1.0D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.073238 1 B d 0 25 -0.706308 1 B d 0 - 22 0.619634 1 B d 2 27 -0.407787 1 B d 2 - 30 0.234060 1 B d 0 32 0.135135 1 B d 2 + 22 1.239269 1 B d 2 27 -0.815575 1 B d 2 + 32 0.270270 1 B d 2 - Vector 35 Occ=0.000000D+00 E= 2.129123D+00 Symmetry=b2 - MO Center= -6.6D-18, 2.7D-17, 5.6D-16, r^2= 1.3D+00 + Vector 35 Occ=0.000000D+00 E= 2.129123D+00 Symmetry=a2 + MO Center= 4.9D-17, 3.8D-17, 6.0D-18, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.239269 1 B d -1 24 -0.815575 1 B d -1 - 29 0.270270 1 B d -1 + 18 1.239269 1 B d -2 23 -0.815575 1 B d -2 + 28 0.270270 1 B d -2 - Vector 36 Occ=0.000000D+00 E= 2.169940D+00 Symmetry=b1 - MO Center= 1.2D-24, 3.1D-32, 1.2D-15, r^2= 1.3D+00 + Vector 36 Occ=0.000000D+00 E= 2.169940D+00 Symmetry=b2 + MO Center= 1.9D-17, -6.0D-20, 4.8D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.238974 1 B d -1 24 -0.808139 1 B d -1 + 29 0.266576 1 B d -1 + + Vector 37 Occ=0.000000D+00 E= 2.169940D+00 Symmetry=b1 + MO Center= -9.7D-20, -8.3D-18, 6.0D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.238974 1 B d 1 26 -0.808139 1 B d 1 31 0.266576 1 B d 1 - Vector 37 Occ=0.000000D+00 E= 2.169940D+00 Symmetry=a2 - MO Center= 1.7D-18, -2.4D-17, 2.9D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.238974 1 B d -2 23 -0.808139 1 B d -2 - 28 0.266576 1 B d -2 - Vector 38 Occ=0.000000D+00 E= 2.184611D+00 Symmetry=a1 - MO Center= 2.0D-17, 1.9D-22, 8.9D-17, r^2= 1.3D+00 + MO Center= 6.6D-23, -2.9D-22, -3.1D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.072585 1 B d 2 27 -0.697309 1 B d 2 - 20 -0.619257 1 B d 0 25 0.402592 1 B d 0 - 32 0.229623 1 B d 2 30 -0.132573 1 B d 0 - 2 0.050586 1 B s 4 -0.045984 1 B s + 20 1.238514 1 B d 0 25 -0.805183 1 B d 0 + 30 0.265146 1 B d 0 2 0.050586 1 B s + 4 -0.045984 1 B s Vector 39 Occ=0.000000D+00 E= 2.203801D+00 Symmetry=b2 - MO Center= 1.7D-34, -5.4D-26, 1.7D-18, r^2= 1.6D+00 + MO Center= -2.1D-17, -1.3D-20, 1.2D-28, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.129432 1 B f -1 42 -0.490777 1 B f -1 - 33 0.291618 1 B f -3 40 -0.126718 1 B f -3 + 33 1.166473 1 B f -3 40 -0.506872 1 B f -3 - Vector 40 Occ=0.000000D+00 E= 2.203801D+00 Symmetry=a1 - MO Center= -9.0D-33, -2.1D-17, -1.1D-16, r^2= 1.6D+00 + Vector 40 Occ=0.000000D+00 E= 2.203801D+00 Symmetry=b1 + MO Center= -2.6D-19, -7.7D-18, 2.5D-28, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.922178 1 B f 0 38 0.714316 1 B f 2 - 43 -0.400717 1 B f 0 45 -0.310394 1 B f 2 + 39 1.166473 1 B f 3 46 -0.506872 1 B f 3 - Vector 41 Occ=0.000000D+00 E= 2.233838D+00 Symmetry=a2 - MO Center= 3.7D-17, -1.2D-33, 1.2D-16, r^2= 1.5D+00 + Vector 41 Occ=0.000000D+00 E= 2.233838D+00 Symmetry=a1 + MO Center= 2.5D-33, 1.2D-32, -9.9D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.166089 1 B f 2 45 -0.503539 1 B f 2 + + Vector 42 Occ=0.000000D+00 E= 2.233838D+00 Symmetry=a2 + MO Center= -1.7D-32, -1.4D-32, -5.0D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.166089 1 B f -2 41 -0.503539 1 B f -2 - Vector 42 Occ=0.000000D+00 E= 2.233838D+00 Symmetry=b1 - MO Center= 5.4D-22, 9.8D-34, -1.1D-15, r^2= 1.5D+00 + Vector 43 Occ=0.000000D+00 E= 2.252466D+00 Symmetry=b1 + MO Center= -2.3D-17, -3.6D-17, 9.3D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.921874 1 B f 1 39 0.714081 1 B f 3 - 44 -0.398082 1 B f 1 46 -0.308353 1 B f 3 + 37 1.165663 1 B f 1 44 -0.501388 1 B f 1 + 9 -0.030204 1 B px - Vector 43 Occ=0.000000D+00 E= 2.252466D+00 Symmetry=b2 - MO Center= 2.5D-32, -2.2D-22, -3.0D-16, r^2= 1.5D+00 + Vector 44 Occ=0.000000D+00 E= 2.252466D+00 Symmetry=b2 + MO Center= 4.6D-17, -2.3D-17, -8.7D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.128648 1 B f -3 40 -0.485467 1 B f -3 - 35 -0.291416 1 B f -1 42 0.125347 1 B f -1 + 35 1.165663 1 B f -1 42 -0.501388 1 B f -1 10 0.030204 1 B py - Vector 44 Occ=0.000000D+00 E= 2.252466D+00 Symmetry=a1 - MO Center= 1.2D-32, -8.4D-23, -3.4D-16, r^2= 1.5D+00 + Vector 45 Occ=0.000000D+00 E= 2.258802D+00 Symmetry=a1 + MO Center= -1.4D-33, -1.6D-33, -1.2D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.921537 1 B f 2 36 -0.713820 1 B f 0 - 45 -0.396382 1 B f 2 43 0.307036 1 B f 0 - 11 0.030204 1 B pz - - Vector 45 Occ=0.000000D+00 E= 2.258802D+00 Symmetry=b1 - MO Center= -2.7D-17, -2.8D-33, -2.8D-17, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.921382 1 B f 3 37 -0.713699 1 B f 1 - 46 -0.395784 1 B f 3 44 0.306573 1 B f 1 - 9 -0.038596 1 B px + 36 1.165466 1 B f 0 43 -0.500631 1 B f 0 + 11 0.038596 1 B pz Vector 46 Occ=0.000000D+00 E= 3.195216D+00 Symmetry=a1 - MO Center= -1.3D-19, -4.8D-24, -1.7D-17, r^2= 2.1D+00 + MO Center= 4.9D-34, 3.7D-33, -1.6D-18, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 3.583566 1 B s 3 -2.568050 1 B s @@ -1211,27 +1186,27 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 9 4 3 5 6 7 8 10 + beta 1 2 9 3 4 5 6 8 7 10 overlap 1.000 0.994 0.813 0.996 0.996 0.877 0.999 0.996 0.996 1.000 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 17 15 16 18 30 28 + beta 11 12 13 14 17 16 15 18 30 29 overlap 1.000 1.000 1.000 0.998 0.936 1.000 1.000 0.999 0.996 0.999 alpha 21 22 23 24 25 26 27 28 29 30 - beta 29 19 20 21 22 24 23 25 26 27 + beta 28 20 19 21 22 23 24 25 26 27 overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 33 31 32 38 36 37 34 35 39 40 + beta 33 31 32 38 37 36 34 35 39 40 overlap 0.999 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 alpha 41 42 43 44 45 46 - beta 41 42 44 43 45 46 + beta 42 41 44 43 45 46 overlap 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- @@ -1240,7 +1215,10 @@ task dft = 0.7612 (Exact = 0.7500) - Task times cpu: 0.5s wall: 0.5s + Parallel integral file used 3 records with 0 large values + + + Task times cpu: 0.7s wall: 0.7s NWChem Input Module @@ -1336,9 +1314,9 @@ task dft Orbital symmetries: - 1 a1 2 a1 3 b2 4 a1 5 b2 - 6 b1 7 a1 8 b1 9 a1 10 a1 - 11 b2 12 b1 13 a2 + 1 a1 2 a1 3 b1 4 b2 5 b1 + 6 a1 7 a1 8 a1 9 b2 10 a1 + 11 a2 12 b1 13 b2 Symmetry analysis of molecular orbitals - initial beta @@ -1350,73 +1328,83 @@ task dft Orbital symmetries: - 1 a1 2 a1 3 b2 4 a1 5 b1 - 6 a1 7 b2 8 a1 9 b1 10 a1 - 11 b2 12 a2 13 b1 + 1 a1 2 a1 3 b2 4 b1 5 a1 + 6 a1 7 b2 8 b1 9 a1 10 a1 + 11 a2 12 b1 13 b2 Time after variat. SCF: 0.7 Time prior to 1st pass: 0.7 + Integral file = ./dft_boron_imom.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 252999 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.565D+03 #integrals = 7.297D+04 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.21 26212440 - Stack Space remaining (MW): 26.21 26213916 + Heap Space remaining (MW): 25.82 25819204 + Stack Space remaining (MW): 26.21 26213924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -24.3645959238 -2.44D+01 3.14D-02 5.14D-02 0.8 2.26D-03 1.12D-02 - d= 0,ls=0.0,diis 2 -24.5106980748 -1.46D-01 5.46D-03 1.31D-02 0.8 + d= 0,ls=0.0,diis 2 -24.5106980748 -1.46D-01 5.46D-03 1.31D-02 0.9 1.49D-03 5.43D-03 d= 0,ls=0.0,diis 3 -24.5290957009 -1.84D-02 3.47D-02 1.93D-03 0.9 9.02D-04 7.40D-04 - d= 0,ls=0.0,diis 4 -24.2858800456 2.43D-01 1.97D-03 2.10D-02 0.9 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -24.2858800456 2.43D-01 1.97D-03 2.10D-02 1.0 7.16D-04 2.02D-02 d= 0,ls=0.0,diis 5 -24.2936498516 -7.77D-03 2.99D-03 1.53D-02 1.0 1.15D-03 1.45D-02 - d= 0,ls=0.0,diis 6 -24.3032190278 -9.57D-03 4.05D-03 7.96D-03 1.1 + d= 0,ls=0.0,diis 6 -24.3032190278 -9.57D-03 4.05D-03 7.96D-03 1.0 1.47D-03 7.25D-03 - d= 0,ls=0.0,diis 7 -24.3105846994 -7.37D-03 2.07D-03 2.05D-03 1.1 + d= 0,ls=0.0,diis 7 -24.3105846997 -7.37D-03 2.07D-03 2.05D-03 1.1 8.14D-04 1.70D-03 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging + d= 0,ls=0.0,diis 8 -24.3123061565 -1.72D-03 1.52D-03 3.10D-04 1.1 + 5.49D-04 2.30D-04 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 8 -24.3123061571 -1.72D-03 1.52D-03 3.10D-04 1.2 - 5.49D-04 2.30D-04 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging d= 0,ls=0.0,diis 9 -24.3126411938 -3.35D-04 1.32D-04 1.68D-06 1.2 5.62D-05 2.71D-06 - d= 0,ls=0.0,diis 10 -24.3126425130 -1.32D-06 2.30D-05 4.07D-08 1.3 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 10 -24.3126425130 -1.32D-06 2.30D-05 4.07D-08 1.2 3.36D-06 3.38D-09 - d= 0,ls=0.0,diis 11 -24.3126424538 5.92D-08 1.01D-05 1.73D-08 1.4 + d= 0,ls=0.0,diis 11 -24.3126424538 5.92D-08 1.01D-05 1.73D-08 1.2 4.40D-06 1.48D-08 - d= 0,ls=0.0,diis 12 -24.3126424625 -8.76D-09 1.92D-06 8.16D-10 1.4 - 5.60D-07 5.68D-10 - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 13 -24.3126424629 -3.89D-10 3.77D-07 2.06D-11 1.5 + d= 0,ls=0.0,diis 12 -24.3126424625 -8.76D-09 1.92D-06 8.16D-10 1.3 + 5.60D-07 5.69D-10 + d= 0,ls=0.0,diis 13 -24.3126424629 -3.89D-10 3.77D-07 2.05D-11 1.3 1.15D-07 1.60D-11 - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 14 -24.3126424629 -1.09D-11 1.03D-08 1.32D-14 1.5 + d= 0,ls=0.0,diis 14 -24.3126424629 -1.09D-11 1.03D-08 1.32D-14 1.4 8.52D-10 2.96D-15 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 15 -24.3126424629 1.42D-14 1.35D-09 2.08D-16 1.6 + d= 0,ls=0.0,diis 15 -24.3126424629 4.26D-14 1.35D-09 2.08D-16 1.4 1.17D-10 2.89D-17 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. @@ -1425,23 +1413,19 @@ task dft Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 16 -24.3126424629 1.78D-14 7.79D-10 1.12D-17 1.6 + d= 0,ls=0.0,diis 16 -24.3126424629 0.00D+00 7.79D-10 1.12D-17 1.4 3.63D-11 5.34D-18 - Total DFT energy = -24.312642462925 - One electron energy = -31.075156060450 - Coulomb energy = 10.321820737826 - Exchange-Corr. energy = -3.559307140301 + Total DFT energy = -24.312642462926 + One electron energy = -31.075156060451 + Coulomb energy = 10.321820737869 + Exchange-Corr. energy = -3.559307140344 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 0.000000000000 - Total iterative time = 1.0s + Total iterative time = 0.7s @@ -1452,330 +1436,330 @@ task dft -------- -------- -------- a1 2.0 2.0 a2 0.0 0.0 - b1 0.0 0.0 - b2 1.0 0.0 + b1 1.0 0.0 + b2 0.0 0.0 DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.019269D+00 Symmetry=a1 - MO Center= -7.6D-33, -4.6D-31, -5.8D-20, r^2= 4.0D-02 + MO Center= -5.5D-30, -2.1D-30, -1.1D-19, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.981300 1 B s 3 0.035202 1 B s Vector 2 Occ=1.000000D+00 E=-7.223996D-01 Symmetry=a1 - MO Center= 6.1D-21, -7.8D-17, -1.2D-15, r^2= 1.1D+00 + MO Center= -6.4D-17, -1.5D-16, -7.3D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.673983 1 B s 4 0.271849 1 B s 3 0.173459 1 B s - Vector 3 Occ=1.000000D+00 E=-7.597063D-02 Symmetry=b2 - MO Center= 2.0D-15, -5.3D-15, 5.3D-17, r^2= 1.8D+01 + Vector 3 Occ=1.000000D+00 E=-7.597063D-02 Symmetry=b1 + MO Center= -1.4D-15, -5.3D-17, 6.4D-18, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.081870 1 B py 10 -0.195803 1 B py - 13 -0.178617 1 B py 7 -0.121408 1 B py + 15 1.081870 1 B px 9 -0.195803 1 B px + 12 -0.178617 1 B px 6 -0.121408 1 B px - Vector 4 Occ=0.000000D+00 E=-1.272734D-01 Symmetry=a1 - MO Center= 5.5D-16, -1.6D-15, 3.2D-15, r^2= 2.1D+00 + Vector 4 Occ=0.000000D+00 E=-1.272734D-01 Symmetry=b2 + MO Center= 1.5D-31, 1.5D-16, 1.4D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.467507 1 B pz 14 0.398517 1 B pz - 8 0.299620 1 B pz 17 0.065325 1 B pz + 10 0.467507 1 B py 13 0.398517 1 B py + 7 0.299620 1 B py 16 0.065325 1 B py - Vector 5 Occ=0.000000D+00 E=-1.345122D-01 Symmetry=b2 - MO Center= 1.5D-16, 4.4D-16, -3.6D-16, r^2= 1.9D+00 + Vector 5 Occ=0.000000D+00 E=-1.345122D-01 Symmetry=b1 + MO Center= -1.3D-16, -7.0D-17, -5.0D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.499427 1 B py 13 0.356973 1 B py - 7 0.320240 1 B py 16 0.038670 1 B py + 9 0.499427 1 B px 12 0.356973 1 B px + 6 0.320240 1 B px 15 0.038670 1 B px - Vector 6 Occ=0.000000D+00 E= 2.885012D-02 Symmetry=b1 - MO Center= -5.3D-15, 1.1D-15, -4.2D-15, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.133141 1 B px 12 -0.315005 1 B px - 9 -0.152103 1 B px 6 -0.117937 1 B px - - Vector 7 Occ=0.000000D+00 E=-5.331176D-03 Symmetry=a1 - MO Center= 5.4D-15, 5.6D-15, -2.5D-15, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.531037 1 B s 4 -0.808232 1 B s - 2 -0.123252 1 B s 32 -0.061356 1 B d 2 - 3 -0.054770 1 B s 30 -0.035424 1 B d 0 - - Vector 8 Occ=0.000000D+00 E=-1.272734D-01 Symmetry=b1 - MO Center= 2.5D-16, -6.3D-17, -2.4D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.467507 1 B px 12 0.398517 1 B px - 6 0.299620 1 B px 15 0.065325 1 B px - - Vector 9 Occ=0.000000D+00 E= 2.885012D-02 Symmetry=a1 - MO Center= -2.8D-17, -4.9D-16, 1.2D-15, r^2= 1.9D+01 + Vector 6 Occ=0.000000D+00 E= 2.885012D-02 Symmetry=a1 + MO Center= -1.3D-17, 2.7D-16, -3.3D-15, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.133141 1 B pz 14 -0.315005 1 B pz 11 -0.152103 1 B pz 8 -0.117937 1 B pz - Vector 10 Occ=0.000000D+00 E= 1.203889D-01 Symmetry=a1 - MO Center= -4.0D-16, 1.6D-16, -1.6D-15, r^2= 8.3D+00 + Vector 7 Occ=0.000000D+00 E=-5.331176D-03 Symmetry=a1 + MO Center= 1.8D-15, -1.1D-16, 3.3D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.882638 1 B d 2 30 0.509591 1 B d 0 - 5 0.065960 1 B s 2 -0.045694 1 B s + 5 1.531037 1 B s 4 -0.808232 1 B s + 2 -0.123252 1 B s 32 0.061356 1 B d 2 + 3 -0.054770 1 B s 30 -0.035424 1 B d 0 + + Vector 8 Occ=0.000000D+00 E=-1.272734D-01 Symmetry=a1 + MO Center= -4.1D-31, -1.2D-31, 5.1D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.467507 1 B pz 14 0.398517 1 B pz + 8 0.299620 1 B pz 17 0.065325 1 B pz + + Vector 9 Occ=0.000000D+00 E= 2.885012D-02 Symmetry=b2 + MO Center= 6.4D-16, 6.2D-16, 5.3D-16, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.133141 1 B py 13 -0.315005 1 B py + 10 -0.152103 1 B py 7 -0.117937 1 B py + + Vector 10 Occ=0.000000D+00 E= 1.203889D-01 Symmetry=a1 + MO Center= -8.0D-17, -2.5D-16, 2.3D-16, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.882638 1 B d 2 30 -0.509591 1 B d 0 + 5 -0.065960 1 B s 2 0.045694 1 B s 27 -0.040645 1 B d 2 22 0.028542 1 B d 2 - Vector 11 Occ=0.000000D+00 E= 1.204961D-01 Symmetry=b2 - MO Center= -4.0D-29, 2.1D-15, -4.8D-16, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.020049 1 B d -1 24 -0.044524 1 B d -1 - 19 0.032887 1 B d -1 - - Vector 12 Occ=0.000000D+00 E= 1.218806D-01 Symmetry=b1 - MO Center= 7.1D-17, -4.2D-16, 5.8D-15, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.013792 1 B d 1 26 -0.032918 1 B d 1 - 21 0.032462 1 B d 1 - - Vector 13 Occ=0.000000D+00 E= 1.204961D-01 Symmetry=a2 - MO Center= -2.3D-15, -8.0D-16, 9.3D-17, r^2= 8.3D+00 + Vector 11 Occ=0.000000D+00 E= 1.204961D-01 Symmetry=a2 + MO Center= -7.9D-16, 1.2D-16, -1.2D-18, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.020049 1 B d -2 23 -0.044524 1 B d -2 18 0.032887 1 B d -2 - Vector 14 Occ=0.000000D+00 E= 1.218806D-01 Symmetry=a1 - MO Center= -1.7D-17, 6.9D-17, 2.9D-16, r^2= 8.2D+00 + Vector 12 Occ=0.000000D+00 E= 1.204961D-01 Symmetry=b1 + MO Center= 1.3D-17, -4.8D-31, 5.8D-16, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.877970 1 B d 0 32 -0.506896 1 B d 2 + 31 1.020049 1 B d 1 26 -0.044524 1 B d 1 + 21 0.032887 1 B d 1 + + Vector 13 Occ=0.000000D+00 E= 1.218806D-01 Symmetry=b2 + MO Center= 8.6D-17, -5.7D-16, -2.6D-15, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.013792 1 B d -1 24 -0.032918 1 B d -1 + 19 0.032462 1 B d -1 + + Vector 14 Occ=0.000000D+00 E= 1.218806D-01 Symmetry=a1 + MO Center= 2.0D-23, -2.5D-16, 2.0D-16, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.877970 1 B d 0 32 0.506896 1 B d 2 25 -0.028508 1 B d 0 20 0.028113 1 B d 0 - Vector 15 Occ=0.000000D+00 E= 2.541219D-01 Symmetry=b1 - MO Center= 2.7D-17, 7.8D-17, -1.9D-15, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.615486 1 B px 9 -0.923328 1 B px - 15 -0.696636 1 B px 6 -0.251722 1 B px - - Vector 16 Occ=0.000000D+00 E= 2.467028D-01 Symmetry=b2 - MO Center= -1.9D-18, 9.2D-19, 2.1D-16, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.642216 1 B py 10 -0.885415 1 B py - 16 -0.774246 1 B py 7 -0.238628 1 B py - - Vector 17 Occ=0.000000D+00 E= 2.541219D-01 Symmetry=a1 - MO Center= -5.3D-18, 1.5D-25, -1.4D-15, r^2= 7.7D+00 + Vector 15 Occ=0.000000D+00 E= 2.541219D-01 Symmetry=a1 + MO Center= 6.0D-22, 1.8D-16, -4.5D-16, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.615486 1 B pz 11 -0.923328 1 B pz 17 -0.696636 1 B pz 8 -0.251722 1 B pz + Vector 16 Occ=0.000000D+00 E= 2.467028D-01 Symmetry=b1 + MO Center= 7.7D-21, -2.6D-16, -3.4D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.642216 1 B px 9 -0.885415 1 B px + 15 -0.774246 1 B px 6 -0.238628 1 B px + + Vector 17 Occ=0.000000D+00 E= 2.541219D-01 Symmetry=b2 + MO Center= 1.1D-16, -1.4D-22, 6.1D-16, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.615486 1 B py 10 -0.923328 1 B py + 16 -0.696636 1 B py 7 -0.251722 1 B py + Vector 18 Occ=0.000000D+00 E= 3.618589D-01 Symmetry=a1 - MO Center= 4.9D-17, -6.6D-16, 9.4D-16, r^2= 5.9D+00 + MO Center= -3.5D-16, -6.1D-18, 2.7D-16, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.887849 1 B s 2 -1.554231 1 B s 5 -1.307766 1 B s 1 -0.508684 1 B s - 3 -0.394969 1 B s 32 -0.027629 1 B d 2 + 3 -0.394969 1 B s 32 0.027629 1 B d 2 Vector 19 Occ=0.000000D+00 E= 5.161045D-01 Symmetry=a1 - MO Center= -3.7D-17, 1.5D-19, -8.3D-17, r^2= 3.8D+00 + MO Center= 3.8D-25, -1.5D-17, -2.3D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.047250 1 B d 0 27 -0.604630 1 B d 2 - 30 -0.572792 1 B d 0 32 0.330702 1 B d 2 + 25 1.047250 1 B d 0 27 0.604630 1 B d 2 + 30 -0.572792 1 B d 0 32 -0.330702 1 B d 2 - Vector 20 Occ=0.000000D+00 E= 5.177803D-01 Symmetry=a2 - MO Center= 1.6D-16, -3.3D-16, 1.3D-15, r^2= 3.7D+00 + Vector 20 Occ=0.000000D+00 E= 5.177803D-01 Symmetry=b1 + MO Center= 1.8D-21, -5.4D-31, -1.5D-16, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.207355 1 B d 1 31 -0.651310 1 B d 1 + + Vector 21 Occ=0.000000D+00 E= 5.161045D-01 Symmetry=b2 + MO Center= -3.2D-16, 1.2D-17, 1.8D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.209260 1 B d -1 29 -0.661404 1 B d -1 + + Vector 22 Occ=0.000000D+00 E= 5.596757D-01 Symmetry=b1 + MO Center= 1.8D-23, -3.2D-15, 2.6D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.828438 1 B f 3 44 -0.641706 1 B f 1 + 39 -0.078031 1 B f 3 37 0.060442 1 B f 1 + + Vector 23 Occ=0.000000D+00 E= 5.587249D-01 Symmetry=b2 + MO Center= -6.5D-17, 2.0D-23, -3.1D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.014700 1 B f -3 42 -0.261994 1 B f -1 + 33 -0.095662 1 B f -3 + + Vector 24 Occ=0.000000D+00 E= 5.184617D-01 Symmetry=a1 + MO Center= 1.8D-16, 4.8D-18, -1.4D-16, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.044838 1 B d 2 25 -0.603237 1 B d 0 + 32 -0.561083 1 B d 2 30 0.323941 1 B d 0 + 4 0.033491 1 B s 2 -0.025130 1 B s + + Vector 25 Occ=0.000000D+00 E= 5.177803D-01 Symmetry=a2 + MO Center= 1.7D-16, 3.3D-15, -7.3D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.207355 1 B d -2 28 -0.651310 1 B d -2 - Vector 21 Occ=0.000000D+00 E= 5.161045D-01 Symmetry=b1 - MO Center= 3.0D-17, 8.0D-16, 4.8D-17, r^2= 3.8D+00 + Vector 26 Occ=0.000000D+00 E= 5.587249D-01 Symmetry=a1 + MO Center= 8.1D-22, 7.5D-17, 1.6D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.209260 1 B d 1 31 -0.661404 1 B d 1 + 45 0.828499 1 B f 2 43 -0.641752 1 B f 0 + 38 -0.078108 1 B f 2 36 0.060502 1 B f 0 - Vector 22 Occ=0.000000D+00 E= 5.587249D-01 Symmetry=a1 - MO Center= -2.2D-18, 9.4D-26, 1.2D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.828499 1 B f 2 43 0.641752 1 B f 0 - 38 -0.078108 1 B f 2 36 -0.060502 1 B f 0 - - Vector 23 Occ=0.000000D+00 E= 5.596758D-01 Symmetry=b2 - MO Center= 6.5D-17, -1.7D-25, 2.1D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.828438 1 B f -3 42 0.641706 1 B f -1 - 33 -0.078031 1 B f -3 35 -0.060442 1 B f -1 - - Vector 24 Occ=0.000000D+00 E= 5.184617D-01 Symmetry=a1 - MO Center= 2.2D-17, 6.8D-17, -3.5D-16, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 1.044838 1 B d 2 25 0.603237 1 B d 0 - 32 -0.561083 1 B d 2 30 -0.323941 1 B d 0 - 4 -0.033491 1 B s 2 0.025130 1 B s - - Vector 25 Occ=0.000000D+00 E= 5.177803D-01 Symmetry=b2 - MO Center= 1.2D-17, -1.4D-22, -2.1D-15, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.207355 1 B d -1 29 -0.651310 1 B d -1 - - Vector 26 Occ=0.000000D+00 E= 5.558956D-01 Symmetry=a2 - MO Center= -1.2D-17, -2.8D-16, -1.5D-15, r^2= 4.1D+00 + Vector 27 Occ=0.000000D+00 E= 5.558956D-01 Symmetry=a2 + MO Center= 2.3D-16, 1.8D-29, 7.3D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.048171 1 B f -2 34 -0.099084 1 B f -2 - Vector 27 Occ=0.000000D+00 E= 5.587249D-01 Symmetry=b1 - MO Center= -1.4D-25, -6.4D-17, 1.2D-16, r^2= 4.1D+00 + Vector 28 Occ=0.000000D+00 E= 5.558956D-01 Symmetry=b1 + MO Center= -1.8D-23, -2.0D-30, -9.1D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 1.014700 1 B f 3 44 0.261994 1 B f 1 - 39 -0.095662 1 B f 3 + 44 0.828652 1 B f 1 46 0.641871 1 B f 3 + 37 -0.078333 1 B f 1 39 -0.060676 1 B f 3 - Vector 28 Occ=0.000000D+00 E= 5.512565D-01 Symmetry=a1 - MO Center= -5.4D-16, -1.2D-27, 3.6D-16, r^2= 4.1D+00 + Vector 29 Occ=0.000000D+00 E= 5.512565D-01 Symmetry=b2 + MO Center= 8.4D-26, -9.8D-27, -1.7D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.828811 1 B f 0 45 -0.641994 1 B f 2 - 36 -0.078686 1 B f 0 38 0.060950 1 B f 2 + 42 1.015082 1 B f -1 40 0.262093 1 B f -3 + 35 -0.096370 1 B f -1 - Vector 29 Occ=0.000000D+00 E= 5.558956D-01 Symmetry=b2 - MO Center= -3.2D-17, -6.4D-23, 3.3D-16, r^2= 4.1D+00 + Vector 30 Occ=0.000000D+00 E= 5.512565D-01 Symmetry=a1 + MO Center= 3.4D-29, 8.5D-18, 1.6D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.828652 1 B f -1 40 -0.641871 1 B f -3 - 35 -0.078333 1 B f -1 33 0.060676 1 B f -3 + 43 0.828811 1 B f 0 45 0.641994 1 B f 2 + 36 -0.078686 1 B f 0 38 -0.060950 1 B f 2 - Vector 30 Occ=0.000000D+00 E= 5.512565D-01 Symmetry=b1 - MO Center= -1.7D-25, -1.9D-26, 6.5D-17, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.015082 1 B f 1 46 -0.262093 1 B f 3 - 37 -0.096370 1 B f 1 - - Vector 31 Occ=0.000000D+00 E= 1.318380D+00 Symmetry=b1 - MO Center= -8.5D-22, 9.4D-19, -6.9D-18, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.608084 1 B px 6 -1.296795 1 B px - 12 -0.892862 1 B px 15 0.262889 1 B px - - Vector 32 Occ=0.000000D+00 E= 1.316343D+00 Symmetry=b2 - MO Center= -4.6D-19, -9.6D-17, 3.8D-18, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.615056 1 B py 7 -1.294018 1 B py - 13 -0.899246 1 B py 16 0.266933 1 B py - - Vector 33 Occ=0.000000D+00 E= 1.318380D+00 Symmetry=a1 - MO Center= -6.8D-17, -1.7D-26, -4.2D-16, r^2= 2.0D+00 + Vector 31 Occ=0.000000D+00 E= 1.318380D+00 Symmetry=a1 + MO Center= 4.4D-27, 3.1D-18, -4.2D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.608084 1 B pz 8 -1.296795 1 B pz 14 -0.892862 1 B pz 17 0.262889 1 B pz + Vector 32 Occ=0.000000D+00 E= 1.316343D+00 Symmetry=b1 + MO Center= -1.1D-22, 2.2D-17, 4.1D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.615056 1 B px 6 -1.294018 1 B px + 12 -0.899246 1 B px 15 0.266933 1 B px + + Vector 33 Occ=0.000000D+00 E= 1.318380D+00 Symmetry=b2 + MO Center= -3.0D-17, -1.2D-24, 2.7D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.608084 1 B py 7 -1.296795 1 B py + 13 -0.892862 1 B py 16 0.262889 1 B py + Vector 34 Occ=0.000000D+00 E= 1.892681D+00 Symmetry=a1 - MO Center= -4.1D-18, -1.9D-24, -2.1D-16, r^2= 1.4D+00 + MO Center= -1.3D-23, 2.6D-17, -8.7D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.073978 1 B d 0 25 -0.737987 1 B d 0 - 22 -0.620061 1 B d 2 27 0.426077 1 B d 2 - 30 0.251316 1 B d 0 32 -0.145098 1 B d 2 + 22 0.620062 1 B d 2 27 -0.426077 1 B d 2 + 30 0.251316 1 B d 0 32 0.145098 1 B d 2 - Vector 35 Occ=0.000000D+00 E= 1.892681D+00 Symmetry=b1 - MO Center= -1.2D-18, -2.4D-22, 9.8D-17, r^2= 1.4D+00 + Vector 35 Occ=0.000000D+00 E= 1.892788D+00 Symmetry=b1 + MO Center= -3.2D-21, -2.8D-30, -7.3D-18, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.240123 1 B d 1 26 -0.852154 1 B d 1 - 31 0.290195 1 B d 1 + 21 1.240130 1 B d 1 26 -0.854325 1 B d 1 + 31 0.291099 1 B d 1 - Vector 36 Occ=0.000000D+00 E= 1.892788D+00 Symmetry=a2 - MO Center= -5.8D-17, 6.2D-17, 2.9D-15, r^2= 1.4D+00 + Vector 36 Occ=0.000000D+00 E= 1.892681D+00 Symmetry=b2 + MO Center= 1.3D-20, -1.1D-18, -2.4D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.240123 1 B d -1 24 -0.852154 1 B d -1 + 29 0.290195 1 B d -1 + + Vector 37 Occ=0.000000D+00 E= 1.892829D+00 Symmetry=a1 + MO Center= -4.3D-17, -5.5D-18, -1.0D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.073983 1 B d 2 27 -0.740495 1 B d 2 + 20 -0.620065 1 B d 0 25 0.427525 1 B d 0 + 32 0.252357 1 B d 2 30 -0.145699 1 B d 0 + + Vector 38 Occ=0.000000D+00 E= 1.892788D+00 Symmetry=a2 + MO Center= -3.4D-17, 7.9D-17, -4.7D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.240130 1 B d -2 23 -0.854325 1 B d -2 28 0.291099 1 B d -2 - Vector 37 Occ=0.000000D+00 E= 1.892829D+00 Symmetry=a1 - MO Center= 6.2D-18, -8.4D-17, -1.6D-16, r^2= 1.4D+00 + Vector 39 Occ=0.000000D+00 E= 2.002604D+00 Symmetry=b2 + MO Center= 8.2D-32, -3.2D-26, 2.3D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.073983 1 B d 2 27 -0.740495 1 B d 2 - 20 0.620064 1 B d 0 25 -0.427525 1 B d 0 - 32 0.252357 1 B d 2 30 0.145698 1 B d 0 + 33 1.131352 1 B f -3 40 -0.509272 1 B f -3 + 35 -0.292114 1 B f -1 42 0.131493 1 B f -1 - Vector 38 Occ=0.000000D+00 E= 1.892788D+00 Symmetry=b2 - MO Center= -2.4D-19, 4.8D-21, -2.1D-16, r^2= 1.4D+00 + Vector 40 Occ=0.000000D+00 E= 2.003009D+00 Symmetry=b1 + MO Center= -6.4D-25, 9.2D-32, 7.9D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.240130 1 B d -1 24 -0.854325 1 B d -1 - 29 0.291099 1 B d -1 - - Vector 39 Occ=0.000000D+00 E= 2.003009D+00 Symmetry=b2 - MO Center= 6.2D-21, -4.9D-17, 1.2D-16, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.923750 1 B f -3 35 0.715534 1 B f -1 - 40 -0.415882 1 B f -3 42 -0.322141 1 B f -1 - - Vector 40 Occ=0.000000D+00 E= 2.002604D+00 Symmetry=a1 - MO Center= -8.2D-18, 5.9D-24, 4.4D-16, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 0.923745 1 B f 2 36 0.715530 1 B f 0 - 45 -0.415819 1 B f 2 43 -0.322092 1 B f 0 + 39 0.923750 1 B f 3 37 -0.715534 1 B f 1 + 46 -0.415882 1 B f 3 44 0.322141 1 B f 1 Vector 41 Occ=0.000000D+00 E= 2.001392D+00 Symmetry=a2 - MO Center= 2.4D-19, -9.8D-17, -2.9D-15, r^2= 1.6D+00 + MO Center= -1.4D-20, 7.6D-28, 4.7D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.168435 1 B f -2 41 -0.525733 1 B f -2 - Vector 42 Occ=0.000000D+00 E= 2.002604D+00 Symmetry=b1 - MO Center= -3.0D-24, -3.2D-17, -1.8D-16, r^2= 1.6D+00 + Vector 42 Occ=0.000000D+00 E= 2.002604D+00 Symmetry=a1 + MO Center= 1.5D-32, 2.2D-18, 1.2D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.131352 1 B f 3 46 -0.509272 1 B f 3 - 37 0.292114 1 B f 1 44 -0.131493 1 B f 1 + 38 0.923745 1 B f 2 36 -0.715530 1 B f 0 + 45 -0.415819 1 B f 2 43 0.322092 1 B f 0 - Vector 43 Occ=0.000000D+00 E= 1.999377D+00 Symmetry=a1 - MO Center= -1.0D-18, 4.9D-27, 2.1D-16, r^2= 1.6D+00 + Vector 43 Occ=0.000000D+00 E= 1.999377D+00 Symmetry=b2 + MO Center= 1.2D-32, -3.7D-26, 2.0D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.923699 1 B f 0 38 -0.715494 1 B f 2 - 43 -0.415311 1 B f 0 45 0.321699 1 B f 2 + 35 1.131296 1 B f -1 42 -0.508650 1 B f -1 + 33 0.292099 1 B f -3 40 -0.131333 1 B f -3 - Vector 44 Occ=0.000000D+00 E= 2.001392D+00 Symmetry=b2 - MO Center= -6.4D-19, -6.9D-17, 2.8D-16, r^2= 1.6D+00 + Vector 44 Occ=0.000000D+00 E= 2.001392D+00 Symmetry=b1 + MO Center= -5.4D-25, -7.5D-28, 1.8D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.923729 1 B f -1 33 -0.715518 1 B f -3 - 42 -0.415628 1 B f -1 40 0.321944 1 B f -3 + 37 0.923729 1 B f 1 39 0.715518 1 B f 3 + 44 -0.415628 1 B f 1 46 -0.321944 1 B f 3 - Vector 45 Occ=0.000000D+00 E= 1.999377D+00 Symmetry=b1 - MO Center= 6.3D-26, 3.8D-27, 1.9D-16, r^2= 1.6D+00 + Vector 45 Occ=0.000000D+00 E= 1.999377D+00 Symmetry=a1 + MO Center= 2.1D-33, 1.9D-17, 1.0D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.131296 1 B f 1 44 -0.508650 1 B f 1 - 39 -0.292099 1 B f 3 46 0.131333 1 B f 3 + 36 0.923699 1 B f 0 38 0.715494 1 B f 2 + 43 -0.415311 1 B f 0 45 -0.321699 1 B f 2 Vector 46 Occ=0.000000D+00 E= 2.936350D+00 Symmetry=a1 - MO Center= -4.1D-18, 1.5D-18, 8.0D-17, r^2= 2.3D+00 + MO Center= 5.9D-17, 8.8D-23, 2.8D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 3.632409 1 B s 3 -2.556983 1 B s @@ -1787,322 +1771,322 @@ task dft ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.017269D+00 Symmetry=a1 - MO Center= -9.4D-32, 1.9D-29, 3.2D-19, r^2= 4.0D-02 + MO Center= -1.8D-30, -2.2D-29, 5.7D-20, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.981482 1 B s 3 0.034864 1 B s Vector 2 Occ=1.000000D+00 E=-7.152214D-01 Symmetry=a1 - MO Center= -5.8D-20, -1.8D-16, 1.2D-15, r^2= 1.1D+00 + MO Center= -1.9D-16, 4.1D-16, 3.2D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.668266 1 B s 4 0.279681 1 B s 3 0.170414 1 B s - Vector 3 Occ=0.000000D+00 E=-1.175636D-01 Symmetry=b2 - MO Center= 1.4D-17, -6.2D-16, 1.8D-16, r^2= 2.0D+00 + Vector 3 Occ=0.000000D+00 E=-1.259176D-01 Symmetry=b2 + MO Center= 8.1D-32, -4.1D-16, -5.4D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.474215 1 B py 13 0.399335 1 B py - 7 0.301176 1 B py 16 0.046039 1 B py + 10 0.468035 1 B py 13 0.403420 1 B py + 7 0.299070 1 B py 16 0.055453 1 B py - Vector 4 Occ=0.000000D+00 E=-1.259176D-01 Symmetry=a1 - MO Center= -3.8D-16, -2.4D-17, -2.2D-15, r^2= 2.1D+00 + Vector 4 Occ=0.000000D+00 E=-1.175636D-01 Symmetry=b1 + MO Center= 9.2D-16, -5.9D-17, 8.6D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.468035 1 B pz 14 0.403420 1 B pz - 8 0.299070 1 B pz 17 0.055453 1 B pz + 9 0.474215 1 B px 12 0.399335 1 B px + 6 0.301176 1 B px 15 0.046039 1 B px - Vector 5 Occ=0.000000D+00 E= 3.649935D-02 Symmetry=b1 - MO Center= 1.2D-20, -7.5D-31, -7.7D-15, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.133622 1 B px 12 -0.312050 1 B px - 9 -0.148200 1 B px 6 -0.115953 1 B px - - Vector 6 Occ=0.000000D+00 E= 1.950516D-02 Symmetry=a1 - MO Center= 5.5D-17, 1.5D-15, 8.4D-15, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.499177 1 B s 4 -0.744799 1 B s - 2 -0.161750 1 B s 32 0.084504 1 B d 2 - 3 -0.062216 1 B s 30 0.048788 1 B d 0 - - Vector 7 Occ=0.000000D+00 E= 5.185552D-02 Symmetry=b2 - MO Center= 3.5D-16, -2.4D-15, 3.3D-17, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.132088 1 B py 13 -0.302874 1 B py - 10 -0.145080 1 B py 7 -0.114072 1 B py - - Vector 8 Occ=0.000000D+00 E= 3.649935D-02 Symmetry=a1 - MO Center= 7.6D-31, 1.8D-29, -5.7D-15, r^2= 1.9D+01 + Vector 5 Occ=0.000000D+00 E= 3.649935D-02 Symmetry=a1 + MO Center= -1.8D-30, -7.8D-32, -5.1D-15, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.133622 1 B pz 14 -0.312050 1 B pz 11 -0.148200 1 B pz 8 -0.115953 1 B pz - Vector 9 Occ=0.000000D+00 E=-1.259176D-01 Symmetry=b1 - MO Center= 1.6D-17, -6.6D-16, 2.4D-16, r^2= 2.1D+00 + Vector 6 Occ=0.000000D+00 E= 1.950516D-02 Symmetry=a1 + MO Center= -6.5D-17, 2.2D-15, 5.6D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.468035 1 B px 12 0.403420 1 B px - 6 0.299070 1 B px 15 0.055453 1 B px + 5 1.499177 1 B s 4 -0.744799 1 B s + 2 -0.161750 1 B s 32 -0.084504 1 B d 2 + 3 -0.062216 1 B s 30 0.048788 1 B d 0 + + Vector 7 Occ=0.000000D+00 E= 3.649935D-02 Symmetry=b2 + MO Center= 1.6D-32, -2.2D-15, -8.7D-16, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.133622 1 B py 13 -0.312050 1 B py + 10 -0.148200 1 B py 7 -0.115953 1 B py + + Vector 8 Occ=0.000000D+00 E= 5.185552D-02 Symmetry=b1 + MO Center= -3.7D-15, 1.7D-15, -1.0D-16, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.132088 1 B px 12 -0.302874 1 B px + 9 -0.145080 1 B px 6 -0.114072 1 B px + + Vector 9 Occ=0.000000D+00 E=-1.259176D-01 Symmetry=a1 + MO Center= -1.4D-30, 1.1D-30, -4.0D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.468035 1 B pz 14 0.403420 1 B pz + 8 0.299070 1 B pz 17 0.055453 1 B pz Vector 10 Occ=0.000000D+00 E= 1.393683D-01 Symmetry=a1 - MO Center= 6.0D-17, 1.3D-15, -1.4D-15, r^2= 8.2D+00 + MO Center= 3.3D-15, -3.7D-22, 6.3D-18, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.867122 1 B d 2 30 0.500633 1 B d 0 - 5 -0.134052 1 B s 4 0.060843 1 B s + 32 0.867122 1 B d 2 30 -0.500633 1 B d 0 + 5 0.134052 1 B s 4 -0.060843 1 B s 22 0.027112 1 B d 2 - Vector 11 Occ=0.000000D+00 E= 1.348040D-01 Symmetry=b2 - MO Center= -1.7D-31, 2.4D-17, -5.4D-16, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.007554 1 B d -1 19 0.031631 1 B d -1 - - Vector 12 Occ=0.000000D+00 E= 1.348040D-01 Symmetry=a2 - MO Center= -3.6D-16, 6.6D-16, -1.6D-16, r^2= 8.2D+00 + Vector 11 Occ=0.000000D+00 E= 1.348040D-01 Symmetry=a2 + MO Center= -6.7D-30, -1.6D-15, 7.5D-18, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.007554 1 B d -2 18 0.031631 1 B d -2 - Vector 13 Occ=0.000000D+00 E= 1.240982D-01 Symmetry=b1 - MO Center= 4.9D-16, 1.6D-18, 6.6D-15, r^2= 8.2D+00 + Vector 12 Occ=0.000000D+00 E= 1.348040D-01 Symmetry=b1 + MO Center= -7.9D-32, 1.9D-32, 1.4D-15, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.011753 1 B d 1 21 0.032148 1 B d 1 - 26 -0.029123 1 B d 1 + 31 1.007554 1 B d 1 21 0.031631 1 B d 1 + + Vector 13 Occ=0.000000D+00 E= 1.240982D-01 Symmetry=b2 + MO Center= -1.7D-16, -2.5D-16, 2.4D-15, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.011753 1 B d -1 19 0.032148 1 B d -1 + 24 -0.029123 1 B d -1 Vector 14 Occ=0.000000D+00 E= 1.240982D-01 Symmetry=a1 - MO Center= -4.5D-17, 1.9D-18, -1.1D-16, r^2= 8.2D+00 + MO Center= -1.1D-23, 1.8D-21, -4.8D-17, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.876204 1 B d 0 32 -0.505876 1 B d 2 + 30 0.876204 1 B d 0 32 0.505876 1 B d 2 20 0.027841 1 B d 0 25 -0.025222 1 B d 0 - Vector 15 Occ=0.000000D+00 E= 2.672886D-01 Symmetry=b2 - MO Center= -2.7D-17, 3.4D-20, 7.6D-16, r^2= 7.8D+00 + Vector 15 Occ=0.000000D+00 E= 2.562346D-01 Symmetry=b2 + MO Center= -1.3D-16, -1.3D-21, -9.9D-16, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.615422 1 B py 10 -0.918080 1 B py - 16 -0.699654 1 B py 7 -0.253392 1 B py + 13 1.614537 1 B py 10 -0.923969 1 B py + 16 -0.696808 1 B py 7 -0.252492 1 B py - Vector 16 Occ=0.000000D+00 E= 2.562346D-01 Symmetry=a1 - MO Center= -1.4D-17, 8.2D-30, 1.2D-15, r^2= 7.7D+00 + Vector 16 Occ=0.000000D+00 E= 2.672886D-01 Symmetry=b1 + MO Center= -6.9D-22, 4.8D-19, 8.6D-18, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.615422 1 B px 9 -0.918080 1 B px + 15 -0.699654 1 B px 6 -0.253392 1 B px + + Vector 17 Occ=0.000000D+00 E= 2.562346D-01 Symmetry=a1 + MO Center= 5.1D-21, 6.5D-16, 6.0D-16, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.614537 1 B pz 11 -0.923969 1 B pz 17 -0.696808 1 B pz 8 -0.252492 1 B pz - Vector 17 Occ=0.000000D+00 E= 2.562346D-01 Symmetry=b1 - MO Center= -1.2D-20, 2.3D-31, 2.0D-17, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.614537 1 B px 9 -0.923969 1 B px - 15 -0.696808 1 B px 6 -0.252492 1 B px - Vector 18 Occ=0.000000D+00 E= 3.677760D-01 Symmetry=a1 - MO Center= -4.8D-20, 8.5D-17, -8.1D-16, r^2= 6.1D+00 + MO Center= -3.0D-17, 9.0D-24, -7.1D-16, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.901443 1 B s 2 -1.553674 1 B s 5 -1.337497 1 B s 1 -0.508643 1 B s - 3 -0.395008 1 B s 27 0.030882 1 B d 2 + 3 -0.395008 1 B s 27 -0.030882 1 B d 2 - Vector 19 Occ=0.000000D+00 E= 5.605926D-01 Symmetry=a1 - MO Center= -1.8D-18, 1.2D-24, -2.1D-16, r^2= 4.0D+00 + Vector 19 Occ=0.000000D+00 E= 5.605926D-01 Symmetry=b2 + MO Center= 6.4D-16, -2.9D-23, 1.1D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.828247 1 B f 2 43 0.641557 1 B f 0 - 38 -0.077621 1 B f 2 36 -0.060125 1 B f 0 + 40 1.014391 1 B f -3 42 -0.261915 1 B f -1 + 33 -0.095066 1 B f -3 - Vector 20 Occ=0.000000D+00 E= 5.617712D-01 Symmetry=b2 - MO Center= -1.5D-15, -1.2D-25, 6.6D-16, r^2= 4.0D+00 + Vector 20 Occ=0.000000D+00 E= 5.617712D-01 Symmetry=b1 + MO Center= 1.3D-23, 5.5D-16, -1.6D-15, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.828135 1 B f -3 42 0.641471 1 B f -1 - 33 -0.077487 1 B f -3 35 -0.060021 1 B f -1 - 13 -0.028258 1 B py + 46 0.828135 1 B f 3 44 -0.641471 1 B f 1 + 39 -0.077487 1 B f 3 37 0.060021 1 B f 1 + 12 -0.028258 1 B px Vector 21 Occ=0.000000D+00 E= 5.255075D-01 Symmetry=a1 - MO Center= -1.8D-17, 3.0D-16, 1.9D-16, r^2= 3.9D+00 + MO Center= -2.2D-16, -6.6D-23, 1.3D-17, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.046452 1 B d 2 25 0.604169 1 B d 0 - 32 -0.582346 1 B d 2 30 -0.336218 1 B d 0 - 4 -0.087588 1 B s 5 0.050240 1 B s - 2 0.038768 1 B s + 27 1.046452 1 B d 2 25 -0.604169 1 B d 0 + 32 -0.582346 1 B d 2 30 0.336218 1 B d 0 + 4 0.087588 1 B s 5 -0.050240 1 B s + 2 -0.038768 1 B s - Vector 22 Occ=0.000000D+00 E= 5.231637D-01 Symmetry=b2 - MO Center= -4.8D-30, -1.2D-24, -2.3D-15, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.209055 1 B d -1 29 -0.670454 1 B d -1 - - Vector 23 Occ=0.000000D+00 E= 5.605926D-01 Symmetry=b1 - MO Center= 1.8D-25, -1.3D-16, -1.8D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 1.014391 1 B f 3 44 0.261915 1 B f 1 - 39 -0.095066 1 B f 3 - - Vector 24 Occ=0.000000D+00 E= 5.571062D-01 Symmetry=a2 - MO Center= -3.2D-30, -1.6D-18, 3.9D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 1.047983 1 B f -2 34 -0.098666 1 B f -2 - - Vector 25 Occ=0.000000D+00 E= 5.514254D-01 Symmetry=a1 - MO Center= -9.0D-17, -1.7D-34, -2.6D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.828766 1 B f 0 45 -0.641960 1 B f 2 - 36 -0.078586 1 B f 0 38 0.060873 1 B f 2 - - Vector 26 Occ=0.000000D+00 E= 5.571062D-01 Symmetry=b2 - MO Center= -1.5D-31, -8.7D-25, 1.2D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.828504 1 B f -1 40 -0.641756 1 B f -3 - 35 -0.078002 1 B f -1 33 0.060420 1 B f -3 - - Vector 27 Occ=0.000000D+00 E= 5.514254D-01 Symmetry=b1 - MO Center= -7.2D-25, 7.1D-25, -4.4D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.015027 1 B f 1 46 -0.262079 1 B f 3 - 37 -0.096248 1 B f 1 - - Vector 28 Occ=0.000000D+00 E= 5.231637D-01 Symmetry=a2 - MO Center= 1.4D-15, -8.7D-18, -1.9D-16, r^2= 3.8D+00 + Vector 22 Occ=0.000000D+00 E= 5.231637D-01 Symmetry=a2 + MO Center= -5.6D-16, -6.2D-16, 7.3D-17, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.209055 1 B d -2 28 -0.670454 1 B d -2 - Vector 29 Occ=0.000000D+00 E= 5.166716D-01 Symmetry=b1 - MO Center= -2.3D-18, 2.0D-20, 5.3D-15, r^2= 3.8D+00 + Vector 23 Occ=0.000000D+00 E= 5.605926D-01 Symmetry=a1 + MO Center= 2.5D-18, 2.4D-17, -9.5D-17, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.209430 1 B d 1 31 -0.664444 1 B d 1 + 45 0.828247 1 B f 2 43 -0.641557 1 B f 0 + 38 -0.077621 1 B f 2 36 0.060125 1 B f 0 + + Vector 24 Occ=0.000000D+00 E= 5.571062D-01 Symmetry=a2 + MO Center= 1.7D-16, -2.2D-29, -7.4D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.047983 1 B f -2 34 -0.098666 1 B f -2 + + Vector 25 Occ=0.000000D+00 E= 5.571062D-01 Symmetry=b1 + MO Center= 1.5D-23, -9.5D-31, 2.7D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.828504 1 B f 1 46 0.641756 1 B f 3 + 37 -0.078002 1 B f 1 39 -0.060420 1 B f 3 + + Vector 26 Occ=0.000000D+00 E= 5.514254D-01 Symmetry=b2 + MO Center= -2.2D-27, -2.0D-24, 1.4D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.015027 1 B f -1 40 0.262079 1 B f -3 + 35 -0.096248 1 B f -1 + + Vector 27 Occ=0.000000D+00 E= 5.514254D-01 Symmetry=a1 + MO Center= -6.0D-27, 1.2D-16, -1.2D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.828766 1 B f 0 45 0.641960 1 B f 2 + 36 -0.078586 1 B f 0 38 -0.060873 1 B f 2 + + Vector 28 Occ=0.000000D+00 E= 5.166716D-01 Symmetry=b2 + MO Center= -5.8D-19, -1.5D-18, -1.3D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.209430 1 B d -1 29 -0.664444 1 B d -1 + + Vector 29 Occ=0.000000D+00 E= 5.231637D-01 Symmetry=b1 + MO Center= -2.4D-18, 1.2D-30, 5.9D-18, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.209055 1 B d 1 31 -0.670454 1 B d 1 Vector 30 Occ=0.000000D+00 E= 5.166716D-01 Symmetry=a1 - MO Center= -6.0D-17, -1.8D-19, 5.1D-16, r^2= 3.8D+00 + MO Center= -1.3D-25, 4.5D-23, -2.7D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.047397 1 B d 0 27 -0.604715 1 B d 2 - 30 -0.575426 1 B d 0 32 0.332222 1 B d 2 + 25 1.047397 1 B d 0 27 0.604715 1 B d 2 + 30 -0.575426 1 B d 0 32 -0.332222 1 B d 2 - Vector 31 Occ=0.000000D+00 E= 1.326170D+00 Symmetry=b2 - MO Center= 1.7D-21, -1.9D-19, 2.7D-16, r^2= 2.0D+00 + Vector 31 Occ=0.000000D+00 E= 1.326170D+00 Symmetry=b1 + MO Center= -5.9D-23, -1.9D-19, -2.1D-18, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.609739 1 B py 7 -1.296451 1 B py - 13 -0.896556 1 B py 16 0.263526 1 B py + 9 1.609739 1 B px 6 -1.296451 1 B px + 12 -0.896556 1 B px 15 0.263526 1 B px - Vector 32 Occ=0.000000D+00 E= 1.319620D+00 Symmetry=a1 - MO Center= -6.4D-19, -9.3D-25, -2.7D-16, r^2= 2.0D+00 + Vector 32 Occ=0.000000D+00 E= 1.319620D+00 Symmetry=b2 + MO Center= -6.6D-18, 7.8D-25, -6.5D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.607915 1 B py 7 -1.296950 1 B py + 13 -0.893340 1 B py 16 0.262696 1 B py + + Vector 33 Occ=0.000000D+00 E= 1.319620D+00 Symmetry=a1 + MO Center= -8.0D-27, 1.3D-18, 2.5D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.607915 1 B pz 8 -1.296950 1 B pz 14 -0.893340 1 B pz 17 0.262696 1 B pz - Vector 33 Occ=0.000000D+00 E= 1.319620D+00 Symmetry=b1 - MO Center= 1.8D-25, -6.3D-20, -3.1D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.607915 1 B px 6 -1.296950 1 B px - 12 -0.893340 1 B px 15 0.262696 1 B px - Vector 34 Occ=0.000000D+00 E= 1.900201D+00 Symmetry=a1 - MO Center= -7.7D-19, 4.4D-18, 1.6D-16, r^2= 1.4D+00 + MO Center= 9.8D-18, -2.0D-25, 6.7D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.073998 1 B d 2 27 -0.738781 1 B d 2 - 20 0.620073 1 B d 0 25 -0.426535 1 B d 0 - 32 0.252380 1 B d 2 30 0.145712 1 B d 0 + 20 -0.620073 1 B d 0 25 0.426535 1 B d 0 + 32 0.252380 1 B d 2 30 -0.145712 1 B d 0 - Vector 35 Occ=0.000000D+00 E= 1.898524D+00 Symmetry=b2 - MO Center= -6.0D-33, 9.3D-25, -3.1D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.240147 1 B d -1 24 -0.852812 1 B d -1 - 29 0.291154 1 B d -1 - - Vector 36 Occ=0.000000D+00 E= 1.893547D+00 Symmetry=b1 - MO Center= 2.0D-17, 7.5D-24, 5.1D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.240129 1 B d 1 26 -0.852051 1 B d 1 - 31 0.290367 1 B d 1 - - Vector 37 Occ=0.000000D+00 E= 1.898524D+00 Symmetry=a2 - MO Center= 6.2D-17, 1.4D-16, 1.4D-16, r^2= 1.4D+00 + Vector 35 Occ=0.000000D+00 E= 1.898524D+00 Symmetry=a2 + MO Center= 5.7D-17, 3.7D-18, 7.2D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.240147 1 B d -2 23 -0.852812 1 B d -2 28 0.291154 1 B d -2 + Vector 36 Occ=0.000000D+00 E= 1.893547D+00 Symmetry=b2 + MO Center= -4.7D-21, -5.6D-16, 4.5D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.240129 1 B d -1 24 -0.852051 1 B d -1 + 29 0.290367 1 B d -1 + + Vector 37 Occ=0.000000D+00 E= 1.898524D+00 Symmetry=b1 + MO Center= -3.0D-20, -4.7D-31, 9.8D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.240147 1 B d 1 26 -0.852812 1 B d 1 + 31 0.291154 1 B d 1 + Vector 38 Occ=0.000000D+00 E= 1.893547D+00 Symmetry=a1 - MO Center= -7.3D-18, -1.6D-25, 6.5D-17, r^2= 1.4D+00 + MO Center= 9.9D-27, 1.8D-24, 7.4D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.073984 1 B d 0 25 -0.737898 1 B d 0 - 22 -0.620065 1 B d 2 27 0.426026 1 B d 2 - 30 0.251465 1 B d 0 32 -0.145184 1 B d 2 + 22 0.620065 1 B d 2 27 -0.426026 1 B d 2 + 30 0.251465 1 B d 0 32 0.145184 1 B d 2 - Vector 39 Occ=0.000000D+00 E= 2.006486D+00 Symmetry=b2 - MO Center= 2.6D-31, -2.2D-18, 5.1D-17, r^2= 1.6D+00 + Vector 39 Occ=0.000000D+00 E= 2.005720D+00 Symmetry=b2 + MO Center= -9.0D-33, -9.7D-27, -3.1D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.923791 1 B f -3 35 0.715565 1 B f -1 - 40 -0.416348 1 B f -3 42 -0.322501 1 B f -1 + 33 1.131398 1 B f -3 40 -0.509790 1 B f -3 + 35 -0.292126 1 B f -1 42 0.131627 1 B f -1 - Vector 40 Occ=0.000000D+00 E= 2.005720D+00 Symmetry=a1 - MO Center= 1.2D-18, -4.0D-29, -2.8D-16, r^2= 1.6D+00 + Vector 40 Occ=0.000000D+00 E= 2.006486D+00 Symmetry=b1 + MO Center= 7.8D-26, -2.7D-32, -3.2D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.923783 1 B f 2 36 0.715559 1 B f 0 - 45 -0.416242 1 B f 2 43 -0.322419 1 B f 0 + 39 0.923791 1 B f 3 37 -0.715565 1 B f 1 + 46 -0.416348 1 B f 3 44 0.322501 1 B f 1 - Vector 41 Occ=0.000000D+00 E= 2.003426D+00 Symmetry=a2 - MO Center= 1.9D-28, -2.0D-20, -1.7D-16, r^2= 1.6D+00 + Vector 41 Occ=0.000000D+00 E= 2.005720D+00 Symmetry=a1 + MO Center= 8.1D-33, 2.1D-18, -8.1D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.923783 1 B f 2 36 -0.715559 1 B f 0 + 45 -0.416242 1 B f 2 43 0.322419 1 B f 0 + + Vector 42 Occ=0.000000D+00 E= 2.003426D+00 Symmetry=a2 + MO Center= 5.8D-19, 1.7D-29, -7.8D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.168471 1 B f -2 41 -0.526108 1 B f -2 - Vector 42 Occ=0.000000D+00 E= 2.005720D+00 Symmetry=b1 - MO Center= 4.5D-26, 4.4D-30, -2.1D-17, r^2= 1.6D+00 + Vector 43 Occ=0.000000D+00 E= 2.003426D+00 Symmetry=b1 + MO Center= -2.0D-24, -1.7D-29, -6.3D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.131398 1 B f 3 46 -0.509790 1 B f 3 - 37 0.292126 1 B f 1 44 -0.131627 1 B f 1 + 37 0.923757 1 B f 1 39 0.715539 1 B f 3 + 44 -0.415925 1 B f 1 46 -0.322174 1 B f 3 - Vector 43 Occ=0.000000D+00 E= 2.003426D+00 Symmetry=b2 - MO Center= -1.9D-28, -1.7D-18, 2.0D-17, r^2= 1.6D+00 + Vector 44 Occ=0.000000D+00 E= 1.999622D+00 Symmetry=b2 + MO Center= 2.7D-33, 2.4D-27, -5.8D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.923757 1 B f -1 33 -0.715539 1 B f -3 - 42 -0.415925 1 B f -1 40 0.322174 1 B f -3 + 35 1.131306 1 B f -1 42 -0.508760 1 B f -1 + 33 0.292102 1 B f -3 40 -0.131361 1 B f -3 - Vector 44 Occ=0.000000D+00 E= 1.999622D+00 Symmetry=a1 - MO Center= -3.1D-17, 6.5D-33, -3.8D-16, r^2= 1.6D+00 + Vector 45 Occ=0.000000D+00 E= 1.999622D+00 Symmetry=a1 + MO Center= 6.9D-34, 1.5D-17, -8.0D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.923708 1 B f 0 38 -0.715501 1 B f 2 - 43 -0.415401 1 B f 0 45 0.321768 1 B f 2 - - Vector 45 Occ=0.000000D+00 E= 1.999622D+00 Symmetry=b1 - MO Center= 3.9D-26, 5.6D-29, -3.0D-16, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.131306 1 B f 1 44 -0.508760 1 B f 1 - 39 -0.292102 1 B f 3 46 0.131361 1 B f 3 + 36 0.923708 1 B f 0 38 0.715501 1 B f 2 + 43 -0.415401 1 B f 0 45 -0.321768 1 B f 2 Vector 46 Occ=0.000000D+00 E= 2.939784D+00 Symmetry=a1 - MO Center= -7.4D-23, -3.2D-19, -3.8D-17, r^2= 2.3D+00 + MO Center= 2.4D-18, -4.1D-26, -1.7D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 3.632330 1 B s 3 -2.557023 1 B s @@ -2115,27 +2099,27 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 7 4 3 5 6 9 8 10 + beta 1 2 8 3 4 5 6 9 7 10 overlap 1.000 1.000 0.997 1.000 0.999 1.000 0.988 1.000 1.000 0.988 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 17 15 16 18 30 28 + beta 11 12 13 14 17 16 15 18 30 29 overlap 1.000 1.000 1.000 1.000 1.000 0.997 1.000 0.999 1.000 1.000 alpha 21 22 23 24 25 26 27 28 29 30 - beta 29 19 20 21 22 24 23 25 26 27 + beta 28 20 19 21 22 23 24 25 26 27 overlap 1.000 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 33 31 32 38 36 37 34 35 39 40 + beta 33 31 32 38 37 36 34 35 39 40 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 41 42 43 44 45 46 - beta 41 42 44 43 45 46 + beta 42 41 44 43 45 46 overlap 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- @@ -2144,7 +2128,10 @@ task dft = 0.7501 (Exact = 0.7500) - Task times cpu: 1.0s wall: 1.0s + Parallel integral file used 3 records with 0 large values + + + Task times cpu: 0.8s wall: 0.8s NWChem Input Module @@ -2239,9 +2226,9 @@ task dft Orbital symmetries: - 1 a1 2 a1 3 b2 4 a1 5 b2 - 6 b1 7 a1 8 b1 9 a1 10 a1 - 11 b2 12 b1 13 a2 + 1 a1 2 a1 3 b1 4 b2 5 b1 + 6 a1 7 a1 8 a1 9 b2 10 a1 + 11 a2 12 b1 13 b2 Symmetry analysis of molecular orbitals - initial beta @@ -2253,60 +2240,72 @@ task dft Orbital symmetries: - 1 a1 2 a1 3 b2 4 a1 5 b1 - 6 a1 7 b2 8 a1 9 b1 10 a1 - 11 b2 12 a2 13 b1 + 1 a1 2 a1 3 b2 4 b1 5 a1 + 6 a1 7 b2 8 b1 9 a1 10 a1 + 11 a2 12 b1 13 b2 + + Time after variat. SCF: 1.5 + Time prior to 1st pass: 1.5 + + Integral file = ./dft_boron_imom.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 252999 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.565D+03 #integrals = 7.297D+04 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 - Time after variat. SCF: 1.7 - Time prior to 1st pass: 1.7 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.21 26212440 - Stack Space remaining (MW): 26.21 26213916 + Heap Space remaining (MW): 25.82 25819204 + Stack Space remaining (MW): 26.21 26213924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -24.3645959238 -2.44D+01 3.14D-02 5.14D-02 1.7 2.26D-03 1.12D-02 - d= 0,ls=0.0,diis 2 -24.5106980748 -1.46D-01 5.46D-03 1.31D-02 1.8 + d= 0,ls=0.0,diis 2 -24.5106980748 -1.46D-01 5.46D-03 1.31D-02 1.7 1.49D-03 5.43D-03 - d= 0,ls=0.0,diis 3 -24.5290957009 -1.84D-02 2.89D-03 1.93D-03 1.9 + d= 0,ls=0.0,diis 3 -24.5290957009 -1.84D-02 2.89D-03 1.93D-03 1.7 9.02D-04 7.40D-04 + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 4 -24.5321413046 -3.05D-03 2.16D-04 5.30D-05 1.9 + d= 0,ls=0.0,diis 4 -24.5321413046 -3.05D-03 2.16D-04 5.30D-05 1.8 1.14D-04 1.19D-05 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 5 -24.5321707359 -2.94D-05 4.08D-05 7.49D-07 2.0 + d= 0,ls=0.0,diis 5 -24.5321707359 -2.94D-05 4.08D-05 7.49D-07 1.8 1.41D-05 2.78D-07 - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 6 -24.5321714785 -7.43D-07 8.23D-06 3.33D-08 2.0 + d= 0,ls=0.0,diis 6 -24.5321714785 -7.43D-07 8.23D-06 3.33D-08 1.8 6.43D-06 2.07D-08 + d= 0,ls=0.0,diis 7 -24.5321715262 -4.78D-08 2.17D-06 1.06D-09 1.9 + 2.80D-06 3.74D-09 + d= 0,ls=0.0,diis 8 -24.5321715309 -4.68D-09 7.35D-07 2.01D-10 1.9 + 3.56D-07 3.28D-11 + d= 0,ls=0.0,diis 9 -24.5321715313 -4.21D-10 1.51D-07 1.04D-11 1.9 + 1.22D-07 5.72D-12 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 7 -24.5321715262 -4.78D-08 2.17D-06 1.06D-09 2.1 - 2.80D-06 3.74D-09 - d= 0,ls=0.0,diis 8 -24.5321715309 -4.68D-09 7.35D-07 2.01D-10 2.2 - 3.56D-07 3.28D-11 - d= 0,ls=0.0,diis 9 -24.5321715313 -4.21D-10 1.51D-07 1.04D-11 2.2 - 1.22D-07 5.72D-12 - d= 0,ls=0.0,diis 10 -24.5321715313 -1.59D-11 2.14D-08 1.34D-13 2.3 + d= 0,ls=0.0,diis 10 -24.5321715313 -1.59D-11 2.14D-08 1.34D-13 2.0 1.39D-08 2.97D-14 - d= 0,ls=0.0,diis 11 -24.5321715313 -2.59D-13 2.06D-09 1.64D-15 2.4 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 11 -24.5321715313 -2.49D-13 2.06D-09 1.64D-15 2.0 7.11D-10 9.45D-16 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. @@ -2317,19 +2316,23 @@ task dft !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 12 -24.5321715313 2.49D-14 2.34D-10 2.93D-17 2.4 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 12 -24.5321715313 7.11D-15 2.34D-10 2.93D-17 2.1 1.59D-10 1.05D-17 - Total DFT energy = -24.532171531339 - One electron energy = -32.365460681206 - Coulomb energy = 11.602152590131 - Exchange-Corr. energy = -3.768863440264 + Total DFT energy = -24.532171531338 + One electron energy = -32.365460681211 + Coulomb energy = 11.602152590136 + Exchange-Corr. energy = -3.768863440263 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.7s + Total iterative time = 0.5s @@ -2340,342 +2343,342 @@ task dft -------- -------- -------- a1 2.0 2.0 a2 0.0 0.0 - b1 0.0 0.0 - b2 1.0 0.0 + b1 1.0 0.0 + b2 0.0 0.0 DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-7.701723D+00 Symmetry=a1 - MO Center= -4.6D-32, -1.8D-29, -8.3D-20, r^2= 4.0D-02 + MO Center= 1.6D-28, -7.7D-30, 1.9D-18, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.979333 1 B s 3 0.038646 1 B s Vector 2 Occ=1.000000D+00 E=-5.454003D-01 Symmetry=a1 - MO Center= 4.4D-20, 8.0D-16, 1.4D-16, r^2= 1.3D+00 + MO Center= 1.7D-15, 2.0D-16, -2.5D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.589308 1 B s 4 0.386869 1 B s - 3 0.124327 1 B s 27 -0.031719 1 B d 2 + 3 0.124327 1 B s 27 0.031719 1 B d 2 - Vector 3 Occ=1.000000D+00 E=-3.184855D-01 Symmetry=b2 - MO Center= 4.8D-18, -9.6D-16, -7.5D-17, r^2= 1.7D+00 + Vector 3 Occ=1.000000D+00 E=-3.184855D-01 Symmetry=b1 + MO Center= -1.7D-15, -5.6D-17, 1.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.513726 1 B py 7 0.338623 1 B py - 13 0.335611 1 B py + 9 0.513726 1 B px 6 0.338623 1 B px + 12 0.335611 1 B px - Vector 4 Occ=0.000000D+00 E= 2.484371D-02 Symmetry=a1 - MO Center= -1.4D-31, 4.9D-31, -1.9D-15, r^2= 1.0D+01 + Vector 4 Occ=0.000000D+00 E= 2.484371D-02 Symmetry=b2 + MO Center= 5.3D-18, -1.3D-16, -6.3D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.716141 1 B pz 11 0.234280 1 B pz - 14 0.198773 1 B pz 8 0.138296 1 B pz + 16 0.716141 1 B py 10 0.234280 1 B py + 13 0.198773 1 B py 7 0.138296 1 B py - Vector 5 Occ=0.000000D+00 E= 5.910930D-02 Symmetry=b2 - MO Center= -6.3D-16, 7.1D-16, 2.3D-15, r^2= 2.0D+01 + Vector 5 Occ=0.000000D+00 E= 5.910930D-02 Symmetry=b1 + MO Center= -3.9D-14, 3.8D-17, 7.7D-16, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.182621 1 B py 13 -0.401264 1 B py - 7 -0.082582 1 B py 10 -0.041432 1 B py + 15 1.182621 1 B px 12 -0.401264 1 B px + 6 -0.082582 1 B px 9 -0.041432 1 B px - Vector 6 Occ=0.000000D+00 E= 8.848983D-02 Symmetry=b1 - MO Center= -2.9D-20, 8.1D-31, 2.4D-16, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.990779 1 B px 12 -0.835557 1 B px - 6 -0.203816 1 B px 9 -0.199707 1 B px - - Vector 7 Occ=0.000000D+00 E= 6.568752D-02 Symmetry=a1 - MO Center= 1.2D-15, -1.2D-15, 1.4D-15, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.638221 1 B s 4 -1.068182 1 B s - 1 0.061030 1 B s 3 -0.031505 1 B s - 2 -0.027670 1 B s 32 0.027283 1 B d 2 - - Vector 8 Occ=0.000000D+00 E= 2.484371D-02 Symmetry=b1 - MO Center= -1.2D-15, 2.2D-30, -1.2D-16, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.716141 1 B px 9 0.234280 1 B px - 12 0.198773 1 B px 6 0.138296 1 B px - - Vector 9 Occ=0.000000D+00 E= 8.848983D-02 Symmetry=a1 - MO Center= -6.0D-32, 2.1D-31, -3.8D-17, r^2= 1.3D+01 + Vector 6 Occ=0.000000D+00 E= 8.848983D-02 Symmetry=a1 + MO Center= -1.0D-16, 9.4D-15, -4.1D-15, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.990779 1 B pz 14 -0.835557 1 B pz 8 -0.203816 1 B pz 11 -0.199707 1 B pz - Vector 10 Occ=0.000000D+00 E= 1.897725D-01 Symmetry=a1 - MO Center= -1.8D-21, 5.9D-16, 1.1D-16, r^2= 8.5D+00 + Vector 7 Occ=0.000000D+00 E= 6.568752D-02 Symmetry=a1 + MO Center= 3.9D-14, 5.3D-16, -3.4D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.909151 1 B d 2 30 0.524899 1 B d 0 - 27 -0.090981 1 B d 2 4 0.055287 1 B s - 5 -0.053980 1 B s 25 -0.052528 1 B d 0 + 5 1.638221 1 B s 4 -1.068182 1 B s + 1 0.061030 1 B s 3 -0.031505 1 B s + 2 -0.027670 1 B s 32 -0.027283 1 B d 2 + + Vector 8 Occ=0.000000D+00 E= 2.484371D-02 Symmetry=a1 + MO Center= -2.8D-18, 3.5D-17, 1.1D-14, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.716141 1 B pz 11 0.234280 1 B pz + 14 0.198773 1 B pz 8 0.138296 1 B pz + + Vector 9 Occ=0.000000D+00 E= 8.848983D-02 Symmetry=b2 + MO Center= -8.4D-17, -5.7D-16, -8.7D-16, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.990779 1 B py 13 -0.835557 1 B py + 7 -0.203816 1 B py 10 -0.199707 1 B py + + Vector 10 Occ=0.000000D+00 E= 1.897725D-01 Symmetry=a1 + MO Center= -5.9D-16, 8.5D-17, -1.4D-16, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.909151 1 B d 2 30 -0.524899 1 B d 0 + 27 -0.090981 1 B d 2 4 -0.055287 1 B s + 5 0.053980 1 B s 25 0.052528 1 B d 0 22 0.034316 1 B d 2 - Vector 11 Occ=0.000000D+00 E= 1.890542D-01 Symmetry=b2 - MO Center= 1.0D-18, -2.7D-18, -2.8D-15, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.052846 1 B d -1 24 -0.109196 1 B d -1 - 19 0.039237 1 B d -1 - - Vector 12 Occ=0.000000D+00 E= 1.881626D-01 Symmetry=b1 - MO Center= 1.8D-16, 1.6D-16, -1.3D-15, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.061963 1 B d 1 26 -0.127070 1 B d 1 - 21 0.036118 1 B d 1 - - Vector 13 Occ=0.000000D+00 E= 1.890542D-01 Symmetry=a2 - MO Center= -1.4D-17, 2.9D-18, -1.1D-16, r^2= 8.6D+00 + Vector 11 Occ=0.000000D+00 E= 1.890542D-01 Symmetry=a2 + MO Center= 4.3D-17, 1.8D-17, 1.8D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.052846 1 B d -2 23 -0.109196 1 B d -2 18 0.039237 1 B d -2 - Vector 14 Occ=0.000000D+00 E= 1.881626D-01 Symmetry=a1 - MO Center= 3.1D-19, -2.5D-18, 4.1D-17, r^2= 8.6D+00 + Vector 12 Occ=0.000000D+00 E= 1.890542D-01 Symmetry=b1 + MO Center= 9.5D-17, 2.5D-31, 5.5D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.919687 1 B d 0 32 -0.530982 1 B d 2 - 25 -0.110046 1 B d 0 27 0.063535 1 B d 2 + 31 1.052846 1 B d 1 26 -0.109196 1 B d 1 + 21 0.039237 1 B d 1 + + Vector 13 Occ=0.000000D+00 E= 1.881626D-01 Symmetry=b2 + MO Center= 6.8D-17, -1.4D-14, 1.5D-15, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.061963 1 B d -1 24 -0.127070 1 B d -1 + 19 0.036118 1 B d -1 + + Vector 14 Occ=0.000000D+00 E= 1.881626D-01 Symmetry=a1 + MO Center= 5.0D-19, -8.9D-18, 7.3D-17, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.919687 1 B d 0 32 0.530982 1 B d 2 + 25 -0.110046 1 B d 0 27 -0.063535 1 B d 2 20 0.031279 1 B d 0 - Vector 15 Occ=0.000000D+00 E= 3.910323D-01 Symmetry=b1 - MO Center= -3.2D-19, 8.9D-19, 4.4D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.498724 1 B px 9 -1.084730 1 B px - 15 -0.540310 1 B px 6 -0.249476 1 B px - - Vector 16 Occ=0.000000D+00 E= 3.451688D-01 Symmetry=b2 - MO Center= 3.5D-18, 1.6D-21, 6.3D-16, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.629685 1 B py 10 -0.927630 1 B py - 16 -0.619253 1 B py 7 -0.215062 1 B py - - Vector 17 Occ=0.000000D+00 E= 3.910323D-01 Symmetry=a1 - MO Center= -9.0D-17, 2.5D-18, 2.4D-18, r^2= 5.6D+00 + Vector 15 Occ=0.000000D+00 E= 3.910323D-01 Symmetry=a1 + MO Center= 3.5D-20, 4.1D-15, -1.5D-16, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.498724 1 B pz 11 -1.084730 1 B pz 17 -0.540310 1 B pz 8 -0.249476 1 B pz + Vector 16 Occ=0.000000D+00 E= 3.451688D-01 Symmetry=b1 + MO Center= -2.0D-20, -2.0D-16, -6.5D-16, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.629685 1 B px 9 -0.927630 1 B px + 15 -0.619253 1 B px 6 -0.215062 1 B px + + Vector 17 Occ=0.000000D+00 E= 3.910323D-01 Symmetry=b2 + MO Center= -2.2D-16, -8.6D-20, 6.5D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.498724 1 B py 10 -1.084730 1 B py + 16 -0.540310 1 B py 7 -0.249476 1 B py + Vector 18 Occ=0.000000D+00 E= 5.060987D-01 Symmetry=a1 - MO Center= 2.8D-24, 3.4D-16, 8.1D-17, r^2= 5.2D+00 + MO Center= -4.6D-16, 1.4D-17, -7.8D-16, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.834762 1 B s 2 -1.679498 1 B s 5 -1.187030 1 B s 1 -0.558989 1 B s - 3 -0.352178 1 B s 27 0.051220 1 B d 2 - 25 0.029572 1 B d 0 32 -0.028475 1 B d 2 + 3 -0.352178 1 B s 27 -0.051220 1 B d 2 + 25 0.029572 1 B d 0 32 0.028475 1 B d 2 Vector 19 Occ=0.000000D+00 E= 6.672747D-01 Symmetry=a1 - MO Center= 9.2D-21, 3.2D-18, 7.9D-15, r^2= 3.4D+00 + MO Center= -7.4D-23, -6.3D-17, -5.7D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.062513 1 B d 0 27 -0.613442 1 B d 2 - 30 -0.511045 1 B d 0 32 0.295052 1 B d 2 + 25 1.062513 1 B d 0 27 0.613442 1 B d 2 + 30 -0.511045 1 B d 0 32 -0.295052 1 B d 2 20 -0.036890 1 B d 0 - Vector 20 Occ=0.000000D+00 E= 6.553946D-01 Symmetry=a2 - MO Center= 6.3D-16, -7.5D-19, 2.8D-15, r^2= 3.5D+00 + Vector 20 Occ=0.000000D+00 E= 6.553946D-01 Symmetry=b1 + MO Center= 8.0D-18, 1.4D-31, 9.1D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.219192 1 B d 1 31 -0.604495 1 B d 1 + 21 -0.028703 1 B d 1 + + Vector 21 Occ=0.000000D+00 E= 6.672747D-01 Symmetry=b2 + MO Center= -6.3D-15, -5.5D-16, -7.9D-14, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.226884 1 B d -1 29 -0.590104 1 B d -1 + 19 -0.042597 1 B d -1 + + Vector 22 Occ=0.000000D+00 E= 6.774862D-01 Symmetry=b1 + MO Center= -2.4D-20, -2.1D-15, -2.1D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.834800 1 B f 3 44 -0.646633 1 B f 1 + 39 -0.092526 1 B f 3 37 0.071670 1 B f 1 + 12 -0.028914 1 B px + + Vector 23 Occ=0.000000D+00 E= 6.762716D-01 Symmetry=b2 + MO Center= -6.6D-15, 6.5D-26, -1.4D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.022569 1 B f -3 42 -0.264026 1 B f -1 + 33 -0.113655 1 B f -3 35 0.029346 1 B f -1 + 13 0.027479 1 B py + + Vector 24 Occ=0.000000D+00 E= 6.528486D-01 Symmetry=a1 + MO Center= 1.4D-16, -6.0D-18, 1.6D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.051889 1 B d 2 25 -0.607308 1 B d 0 + 32 -0.526050 1 B d 2 30 0.303715 1 B d 0 + 4 0.123298 1 B s 2 -0.111205 1 B s + 5 -0.056958 1 B s 1 -0.030672 1 B s + + Vector 25 Occ=0.000000D+00 E= 6.553946D-01 Symmetry=a2 + MO Center= 6.6D-15, 2.3D-15, 6.8D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.219192 1 B d -2 28 -0.604495 1 B d -2 18 -0.028703 1 B d -2 - Vector 21 Occ=0.000000D+00 E= 6.672747D-01 Symmetry=b1 - MO Center= 1.1D-13, -6.8D-15, -2.2D-13, r^2= 3.4D+00 + Vector 26 Occ=0.000000D+00 E= 6.762716D-01 Symmetry=a1 + MO Center= -2.0D-22, 1.7D-17, -2.4D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.226884 1 B d 1 31 -0.590104 1 B d 1 - 21 -0.042597 1 B d 1 + 45 0.834924 1 B f 2 43 -0.646730 1 B f 0 + 38 -0.092799 1 B f 2 36 0.071882 1 B f 0 + 14 0.027479 1 B pz - Vector 22 Occ=0.000000D+00 E= 6.762716D-01 Symmetry=a1 - MO Center= 2.9D-18, 1.1D-19, 6.0D-17, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.834924 1 B f 2 43 0.646730 1 B f 0 - 38 -0.092799 1 B f 2 36 -0.071882 1 B f 0 - 14 -0.027479 1 B pz - - Vector 23 Occ=0.000000D+00 E= 6.774862D-01 Symmetry=b2 - MO Center= 6.4D-18, 3.0D-25, 1.3D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 0.834800 1 B f -3 42 0.646633 1 B f -1 - 33 -0.092526 1 B f -3 35 -0.071670 1 B f -1 - 13 -0.028914 1 B py - - Vector 24 Occ=0.000000D+00 E= 6.528486D-01 Symmetry=a1 - MO Center= 3.3D-23, -2.3D-16, 8.6D-17, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 1.051889 1 B d 2 25 0.607308 1 B d 0 - 32 -0.526050 1 B d 2 30 -0.303715 1 B d 0 - 4 -0.123298 1 B s 2 0.111205 1 B s - 5 0.056958 1 B s 1 0.030672 1 B s - - Vector 25 Occ=0.000000D+00 E= 6.553946D-01 Symmetry=b2 - MO Center= -5.2D-29, 5.7D-25, -1.8D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.219192 1 B d -1 29 -0.604495 1 B d -1 - 19 -0.028703 1 B d -1 - - Vector 26 Occ=0.000000D+00 E= 6.725525D-01 Symmetry=a2 - MO Center= 2.3D-18, 6.6D-15, -2.9D-15, r^2= 4.1D+00 + Vector 27 Occ=0.000000D+00 E= 6.725525D-01 Symmetry=a2 + MO Center= 6.2D-15, -4.8D-19, -7.4D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.056728 1 B f -2 34 -0.118407 1 B f -2 - Vector 27 Occ=0.000000D+00 E= 6.762716D-01 Symmetry=b1 - MO Center= -3.9D-25, -9.4D-18, -1.7D-15, r^2= 4.1D+00 + Vector 28 Occ=0.000000D+00 E= 6.725525D-01 Symmetry=b1 + MO Center= -5.0D-19, -3.6D-19, -8.0D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 1.022569 1 B f 3 44 0.264026 1 B f 1 - 39 -0.113655 1 B f 3 37 -0.029346 1 B f 1 - 12 0.027479 1 B px + 44 0.835417 1 B f 1 46 0.647111 1 B f 3 + 37 -0.093609 1 B f 1 39 -0.072509 1 B f 3 - Vector 28 Occ=0.000000D+00 E= 6.663422D-01 Symmetry=a1 - MO Center= -1.1D-13, 2.7D-27, -7.9D-15, r^2= 4.1D+00 + Vector 29 Occ=0.000000D+00 E= 6.663422D-01 Symmetry=b2 + MO Center= 3.5D-26, -1.8D-24, 8.0D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.835924 1 B f 0 45 -0.647504 1 B f 2 - 36 -0.094774 1 B f 0 38 0.073412 1 B f 2 + 42 1.023794 1 B f -1 40 0.264342 1 B f -3 + 35 -0.116074 1 B f -1 33 -0.029970 1 B f -3 - Vector 29 Occ=0.000000D+00 E= 6.725525D-01 Symmetry=b2 - MO Center= -4.0D-18, 2.3D-22, 3.9D-16, r^2= 4.1D+00 + Vector 30 Occ=0.000000D+00 E= 6.663422D-01 Symmetry=a1 + MO Center= -2.5D-32, 4.5D-16, 5.8D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.835417 1 B f -1 40 -0.647111 1 B f -3 - 35 -0.093609 1 B f -1 33 0.072509 1 B f -3 + 43 0.835924 1 B f 0 45 0.647504 1 B f 2 + 36 -0.094774 1 B f 0 38 -0.073412 1 B f 2 - Vector 30 Occ=0.000000D+00 E= 6.663422D-01 Symmetry=b1 - MO Center= 1.3D-22, 6.1D-28, 2.2D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.023794 1 B f 1 46 -0.264342 1 B f 3 - 37 -0.116074 1 B f 1 39 0.029970 1 B f 3 - - Vector 31 Occ=0.000000D+00 E= 1.550615D+00 Symmetry=b1 - MO Center= -3.9D-28, 9.2D-18, -1.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.551854 1 B px 6 -1.313673 1 B px - 12 -0.825082 1 B px 15 0.237142 1 B px - - Vector 32 Occ=0.000000D+00 E= 1.523051D+00 Symmetry=b2 - MO Center= -9.3D-21, 3.2D-20, 4.1D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.597984 1 B py 7 -1.296484 1 B py - 13 -0.857301 1 B py 16 0.245919 1 B py - - Vector 33 Occ=0.000000D+00 E= 1.550615D+00 Symmetry=a1 - MO Center= -4.4D-18, 1.6D-19, 1.5D-16, r^2= 1.8D+00 + Vector 31 Occ=0.000000D+00 E= 1.550615D+00 Symmetry=a1 + MO Center= 1.5D-25, -4.3D-19, 3.2D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.551854 1 B pz 8 -1.313673 1 B pz 14 -0.825082 1 B pz 17 0.237142 1 B pz + Vector 32 Occ=0.000000D+00 E= 1.523051D+00 Symmetry=b1 + MO Center= -3.6D-21, 2.5D-18, -3.0D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.597984 1 B px 6 -1.296484 1 B px + 12 -0.857301 1 B px 15 0.245919 1 B px + + Vector 33 Occ=0.000000D+00 E= 1.550615D+00 Symmetry=b2 + MO Center= -2.1D-17, 1.9D-19, -1.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.551854 1 B py 7 -1.313673 1 B py + 13 -0.825082 1 B py 16 0.237142 1 B py + Vector 34 Occ=0.000000D+00 E= 2.122979D+00 Symmetry=a1 - MO Center= 3.6D-24, -1.8D-24, -3.5D-17, r^2= 1.3D+00 + MO Center= 7.1D-25, -5.3D-17, 6.1D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.073291 1 B d 0 25 -0.707902 1 B d 0 - 22 -0.619665 1 B d 2 27 0.408707 1 B d 2 - 30 0.234714 1 B d 0 32 -0.135512 1 B d 2 + 22 0.619665 1 B d 2 27 -0.408707 1 B d 2 + 30 0.234714 1 B d 0 32 0.135512 1 B d 2 - Vector 35 Occ=0.000000D+00 E= 2.122979D+00 Symmetry=b1 - MO Center= 3.9D-19, -3.0D-17, -2.8D-17, r^2= 1.3D+00 + Vector 35 Occ=0.000000D+00 E= 2.118214D+00 Symmetry=b1 + MO Center= -7.1D-20, 4.8D-19, 8.1D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.239330 1 B d 1 26 -0.817415 1 B d 1 - 31 0.271024 1 B d 1 + 21 1.239635 1 B d 1 26 -0.831389 1 B d 1 + 31 0.274854 1 B d 1 - Vector 36 Occ=0.000000D+00 E= 2.118214D+00 Symmetry=a2 - MO Center= -1.0D-18, 1.9D-17, 5.1D-15, r^2= 1.3D+00 + Vector 36 Occ=0.000000D+00 E= 2.122979D+00 Symmetry=b2 + MO Center= -3.7D-17, -5.2D-18, 5.9D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.239330 1 B d -1 24 -0.817415 1 B d -1 + 29 0.271024 1 B d -1 + + Vector 37 Occ=0.000000D+00 E= 2.116922D+00 Symmetry=a1 + MO Center= 6.9D-18, 1.9D-19, 3.8D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.073468 1 B d 2 27 -0.723725 1 B d 2 + 20 -0.619767 1 B d 0 25 0.417843 1 B d 0 + 32 0.239090 1 B d 2 30 -0.138039 1 B d 0 + 2 -0.028789 1 B s + + Vector 38 Occ=0.000000D+00 E= 2.118214D+00 Symmetry=a2 + MO Center= 2.6D-16, 7.1D-18, 2.5D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.239635 1 B d -2 23 -0.831389 1 B d -2 28 0.274854 1 B d -2 - Vector 37 Occ=0.000000D+00 E= 2.116922D+00 Symmetry=a1 - MO Center= -2.1D-26, -1.4D-17, -2.9D-17, r^2= 1.3D+00 + Vector 39 Occ=0.000000D+00 E= 2.217452D+00 Symmetry=b2 + MO Center= -9.8D-32, 4.5D-24, -5.0D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.073468 1 B d 2 27 -0.723725 1 B d 2 - 20 0.619767 1 B d 0 25 -0.417843 1 B d 0 - 32 0.239090 1 B d 2 30 0.138039 1 B d 0 - 2 0.028789 1 B s + 33 1.129659 1 B f -3 40 -0.493012 1 B f -3 + 35 -0.291677 1 B f -1 42 0.127295 1 B f -1 - Vector 38 Occ=0.000000D+00 E= 2.118214D+00 Symmetry=b2 - MO Center= -5.6D-18, -9.0D-24, -2.3D-17, r^2= 1.3D+00 + Vector 40 Occ=0.000000D+00 E= 2.219332D+00 Symmetry=b1 + MO Center= 1.6D-23, 6.6D-32, -2.6D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.239635 1 B d -1 24 -0.831389 1 B d -1 - 29 0.274854 1 B d -1 - - Vector 39 Occ=0.000000D+00 E= 2.219332D+00 Symmetry=b2 - MO Center= 1.3D-20, 1.7D-18, -5.3D-17, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.922381 1 B f -3 35 0.714473 1 B f -1 - 40 -0.402782 1 B f -3 42 -0.311993 1 B f -1 - - Vector 40 Occ=0.000000D+00 E= 2.217452D+00 Symmetry=a1 - MO Center= 5.9D-19, -1.6D-20, -6.4D-17, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 0.922362 1 B f 2 36 0.714459 1 B f 0 - 45 -0.402543 1 B f 2 43 -0.311808 1 B f 0 + 39 0.922381 1 B f 3 37 -0.714473 1 B f 1 + 46 -0.402782 1 B f 3 44 0.311993 1 B f 1 Vector 41 Occ=0.000000D+00 E= 2.211760D+00 Symmetry=a2 - MO Center= 2.3D-18, -2.3D-18, -4.9D-15, r^2= 1.6D+00 + MO Center= -1.3D-17, -1.0D-25, -3.7D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.166635 1 B f -2 41 -0.508314 1 B f -2 - Vector 42 Occ=0.000000D+00 E= 2.217452D+00 Symmetry=b1 - MO Center= -7.4D-27, -2.2D-17, 8.4D-17, r^2= 1.6D+00 + Vector 42 Occ=0.000000D+00 E= 2.217452D+00 Symmetry=a1 + MO Center= 2.7D-32, 3.5D-17, -4.8D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.129659 1 B f 3 46 -0.493012 1 B f 3 - 37 0.291677 1 B f 1 44 -0.127295 1 B f 1 + 38 0.922362 1 B f 2 36 -0.714459 1 B f 0 + 45 -0.402543 1 B f 2 43 0.311808 1 B f 0 - Vector 43 Occ=0.000000D+00 E= 2.202113D+00 Symmetry=a1 - MO Center= -8.0D-17, 1.2D-30, 2.7D-17, r^2= 1.6D+00 + Vector 43 Occ=0.000000D+00 E= 2.202113D+00 Symmetry=b2 + MO Center= 8.0D-34, -7.6D-24, -8.7D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.922187 1 B f 0 38 -0.714323 1 B f 2 - 43 -0.400802 1 B f 0 45 0.310460 1 B f 2 + 35 1.129444 1 B f -1 42 -0.490880 1 B f -1 + 33 0.291621 1 B f -3 40 -0.126745 1 B f -3 - Vector 44 Occ=0.000000D+00 E= 2.211760D+00 Symmetry=b2 - MO Center= 6.9D-19, -6.7D-19, 2.9D-17, r^2= 1.6D+00 + Vector 44 Occ=0.000000D+00 E= 2.211760D+00 Symmetry=b1 + MO Center= 3.2D-23, 1.0D-25, -3.5D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.922306 1 B f -1 33 -0.714415 1 B f -3 - 42 -0.401858 1 B f -1 40 0.311278 1 B f -3 + 37 0.922306 1 B f 1 39 0.714415 1 B f 3 + 44 -0.401858 1 B f 1 46 -0.311278 1 B f 3 - Vector 45 Occ=0.000000D+00 E= 2.202113D+00 Symmetry=b1 - MO Center= 8.2D-27, 4.8D-27, 5.7D-17, r^2= 1.6D+00 + Vector 45 Occ=0.000000D+00 E= 2.202113D+00 Symmetry=a1 + MO Center= -3.6D-32, 2.3D-16, -7.7D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.129444 1 B f 1 44 -0.490880 1 B f 1 - 39 -0.291621 1 B f 3 46 0.126745 1 B f 3 + 36 0.922187 1 B f 0 38 0.714323 1 B f 2 + 43 -0.400802 1 B f 0 45 -0.310460 1 B f 2 Vector 46 Occ=0.000000D+00 E= 3.173761D+00 Symmetry=a1 - MO Center= 2.3D-26, 6.6D-18, -2.1D-17, r^2= 2.2D+00 + MO Center= 1.5D-17, 9.4D-21, -3.0D-18, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 3.591677 1 B s 3 -2.566343 1 B s @@ -2687,338 +2690,338 @@ task dft ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-7.686734D+00 Symmetry=a1 - MO Center= 3.1D-32, -1.2D-28, -1.2D-19, r^2= 4.0D-02 + MO Center= -7.9D-30, 6.0D-29, 2.3D-18, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.981117 1 B s 3 0.035536 1 B s Vector 2 Occ=1.000000D+00 E=-4.465401D-01 Symmetry=a1 - MO Center= -7.7D-17, 2.2D-16, -1.3D-16, r^2= 1.4D+00 + MO Center= -1.1D-17, -1.7D-16, 2.0D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.551304 1 B s 4 0.422056 1 B s - 3 0.114160 1 B s 27 0.026984 1 B d 2 + 3 0.114160 1 B s 27 -0.026984 1 B d 2 - Vector 3 Occ=0.000000D+00 E= 1.312373D-01 Symmetry=b2 - MO Center= 2.7D-18, 2.3D-15, -5.2D-16, r^2= 7.9D+00 + Vector 3 Occ=0.000000D+00 E= 2.922250D-02 Symmetry=b2 + MO Center= -1.7D-17, 9.9D-17, 6.4D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.995150 1 B py 16 -0.753666 1 B py - 7 0.215706 1 B py 10 0.156767 1 B py + 16 0.792294 1 B py 10 0.203349 1 B py + 13 0.144112 1 B py 7 0.116324 1 B py - Vector 4 Occ=0.000000D+00 E= 2.922249D-02 Symmetry=a1 - MO Center= 2.8D-31, -1.5D-30, -5.3D-15, r^2= 1.2D+01 + Vector 4 Occ=0.000000D+00 E= 1.312373D-01 Symmetry=b1 + MO Center= -1.2D-15, -1.6D-16, 7.3D-16, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.792294 1 B pz 11 0.203349 1 B pz - 14 0.144112 1 B pz 8 0.116324 1 B pz + 12 0.995150 1 B px 15 -0.753666 1 B px + 6 0.215706 1 B px 9 0.156767 1 B px - Vector 5 Occ=0.000000D+00 E= 9.599711D-02 Symmetry=b1 - MO Center= 7.7D-17, -3.6D-31, 1.3D-15, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.938155 1 B px 12 0.884849 1 B px - 6 0.207405 1 B px 9 0.194089 1 B px - - Vector 6 Occ=0.000000D+00 E= 7.051304D-02 Symmetry=a1 - MO Center= 6.5D-16, -4.0D-15, 3.0D-15, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.659850 1 B s 4 -1.133266 1 B s - 1 0.070028 1 B s 32 0.041225 1 B d 2 - 3 -0.026424 1 B s - - Vector 7 Occ=0.000000D+00 E= 4.389647D-02 Symmetry=b2 - MO Center= 3.6D-17, 3.0D-15, -5.5D-15, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.989419 1 B py 10 0.134352 1 B py - 7 0.060654 1 B py 13 -0.055467 1 B py - - Vector 8 Occ=0.000000D+00 E= 9.599711D-02 Symmetry=a1 - MO Center= -5.4D-31, 1.3D-30, 2.2D-15, r^2= 1.1D+01 + Vector 5 Occ=0.000000D+00 E= 9.599711D-02 Symmetry=a1 + MO Center= 1.8D-16, -1.9D-15, -5.6D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -0.938155 1 B pz 14 0.884849 1 B pz 8 0.207405 1 B pz 11 0.194089 1 B pz - Vector 9 Occ=0.000000D+00 E= 2.922249D-02 Symmetry=b1 - MO Center= -6.5D-16, -3.6D-30, -9.9D-16, r^2= 1.2D+01 + Vector 6 Occ=0.000000D+00 E= 7.051304D-02 Symmetry=a1 + MO Center= -1.4D-15, -2.2D-16, 3.0D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.792294 1 B px 9 0.203349 1 B px - 12 0.144112 1 B px 6 0.116324 1 B px + 5 1.659850 1 B s 4 -1.133266 1 B s + 1 0.070028 1 B s 32 -0.041225 1 B d 2 + 3 -0.026424 1 B s + + Vector 7 Occ=0.000000D+00 E= 9.599711D-02 Symmetry=b2 + MO Center= -4.9D-16, 3.2D-16, 2.2D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.938155 1 B py 13 0.884849 1 B py + 7 0.207405 1 B py 10 0.194089 1 B py + + Vector 8 Occ=0.000000D+00 E= 4.389647D-02 Symmetry=b1 + MO Center= 4.6D-15, -6.5D-16, 1.3D-15, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.989419 1 B px 9 0.134352 1 B px + 6 0.060654 1 B px 12 -0.055467 1 B px + + Vector 9 Occ=0.000000D+00 E= 2.922250D-02 Symmetry=a1 + MO Center= 6.5D-18, 5.6D-18, 3.6D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.792294 1 B pz 11 0.203349 1 B pz + 14 0.144112 1 B pz 8 0.116324 1 B pz Vector 10 Occ=0.000000D+00 E= 2.003996D-01 Symmetry=a1 - MO Center= 1.3D-23, -7.8D-16, -2.0D-16, r^2= 8.7D+00 + MO Center= -2.2D-15, -1.5D-16, -6.9D-16, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.928022 1 B d 2 30 0.535794 1 B d 0 - 27 -0.129792 1 B d 2 5 -0.087635 1 B s - 4 0.084038 1 B s 25 -0.074935 1 B d 0 - 2 -0.039183 1 B s 22 0.031757 1 B d 2 + 32 0.928022 1 B d 2 30 -0.535794 1 B d 0 + 27 -0.129792 1 B d 2 5 0.087635 1 B s + 4 -0.084038 1 B s 25 0.074935 1 B d 0 + 2 0.039183 1 B s 22 0.031757 1 B d 2 - Vector 11 Occ=0.000000D+00 E= 1.971424D-01 Symmetry=b2 - MO Center= -1.9D-31, -1.9D-30, 5.2D-15, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.070097 1 B d -1 24 -0.144205 1 B d -1 - 19 0.036824 1 B d -1 - - Vector 12 Occ=0.000000D+00 E= 1.971424D-01 Symmetry=a2 - MO Center= -3.9D-17, 1.3D-30, 4.5D-16, r^2= 8.7D+00 + Vector 11 Occ=0.000000D+00 E= 1.971424D-01 Symmetry=a2 + MO Center= 6.1D-16, 8.0D-16, -1.5D-16, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.070097 1 B d -2 23 -0.144205 1 B d -2 18 0.036824 1 B d -2 - Vector 13 Occ=0.000000D+00 E= 1.883506D-01 Symmetry=b1 - MO Center= 7.7D-17, 1.6D-16, -1.6D-15, r^2= 8.6D+00 + Vector 12 Occ=0.000000D+00 E= 1.971424D-01 Symmetry=b1 + MO Center= -1.9D-16, -7.2D-32, -4.0D-16, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.062401 1 B d 1 26 -0.127947 1 B d 1 - 21 0.035991 1 B d 1 + 31 1.070097 1 B d 1 26 -0.144205 1 B d 1 + 21 0.036824 1 B d 1 + + Vector 13 Occ=0.000000D+00 E= 1.883506D-01 Symmetry=b2 + MO Center= -5.5D-17, 2.2D-15, 1.0D-15, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.062401 1 B d -1 24 -0.127947 1 B d -1 + 19 0.035991 1 B d -1 Vector 14 Occ=0.000000D+00 E= 1.883506D-01 Symmetry=a1 - MO Center= -2.1D-22, -1.6D-17, 3.3D-16, r^2= 8.6D+00 + MO Center= -5.1D-22, 5.1D-17, -6.4D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.920066 1 B d 0 32 -0.531201 1 B d 2 - 25 -0.110806 1 B d 0 27 0.063974 1 B d 2 + 30 0.920066 1 B d 0 32 0.531201 1 B d 2 + 25 -0.110806 1 B d 0 27 -0.063974 1 B d 2 20 0.031169 1 B d 0 - Vector 15 Occ=0.000000D+00 E= 4.385493D-01 Symmetry=b2 - MO Center= 1.4D-17, -1.6D-20, 5.6D-16, r^2= 4.9D+00 + Vector 15 Occ=0.000000D+00 E= 4.006725D-01 Symmetry=b2 + MO Center= 1.1D-17, -2.8D-20, -7.2D-16, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.419830 1 B py 10 -1.123167 1 B py - 16 -0.491987 1 B py 7 -0.259184 1 B py + 13 1.478875 1 B py 10 -1.098214 1 B py + 16 -0.528397 1 B py 7 -0.251322 1 B py - Vector 16 Occ=0.000000D+00 E= 4.006725D-01 Symmetry=a1 - MO Center= -3.4D-17, 1.4D-31, -2.8D-16, r^2= 5.5D+00 + Vector 16 Occ=0.000000D+00 E= 4.385493D-01 Symmetry=b1 + MO Center= -2.7D-20, -8.4D-18, 7.9D-17, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.419830 1 B px 9 -1.123167 1 B px + 15 -0.491987 1 B px 6 -0.259184 1 B px + + Vector 17 Occ=0.000000D+00 E= 4.006725D-01 Symmetry=a1 + MO Center= 7.0D-19, -2.3D-16, 2.6D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.478875 1 B pz 11 -1.098214 1 B pz 17 -0.528397 1 B pz 8 -0.251322 1 B pz - Vector 17 Occ=0.000000D+00 E= 4.006725D-01 Symmetry=b1 - MO Center= 1.9D-22, -1.3D-31, 2.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.478875 1 B px 9 -1.098214 1 B px - 15 -0.528397 1 B px 6 -0.251322 1 B px - Vector 18 Occ=0.000000D+00 E= 5.299594D-01 Symmetry=a1 - MO Center= -1.6D-26, -6.8D-16, 1.9D-16, r^2= 5.0D+00 + MO Center= 2.3D-16, -5.6D-18, -2.7D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.813228 1 B s 2 -1.711621 1 B s 5 -1.157323 1 B s 1 -0.570138 1 B s - 3 -0.344555 1 B s 27 0.047875 1 B d 2 - 32 -0.034509 1 B d 2 25 0.027641 1 B d 0 + 3 -0.344555 1 B s 27 -0.047875 1 B d 2 + 32 0.034509 1 B d 2 25 0.027641 1 B d 0 - Vector 19 Occ=0.000000D+00 E= 6.896828D-01 Symmetry=a1 - MO Center= -1.5D-19, -9.6D-23, -4.6D-16, r^2= 4.1D+00 + Vector 19 Occ=0.000000D+00 E= 6.896828D-01 Symmetry=b2 + MO Center= -5.2D-15, 2.5D-20, 8.3D-17, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.837735 1 B f 2 43 0.648907 1 B f 0 - 38 -0.099573 1 B f 2 36 -0.077129 1 B f 0 - 14 -0.038519 1 B pz + 40 1.026011 1 B f -3 42 -0.264915 1 B f -1 + 33 -0.121952 1 B f -3 13 0.038519 1 B py + 35 0.031488 1 B f -1 - Vector 20 Occ=0.000000D+00 E= 6.927692D-01 Symmetry=b2 - MO Center= 1.1D-14, -3.4D-24, 1.5D-14, r^2= 4.1D+00 + Vector 20 Occ=0.000000D+00 E= 6.927692D-01 Symmetry=b1 + MO Center= -4.3D-22, -1.1D-14, -2.4D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.837849 1 B f -3 42 0.648995 1 B f -1 - 33 -0.100214 1 B f -3 35 -0.077625 1 B f -1 - 13 -0.047342 1 B py + 46 0.837849 1 B f 3 44 -0.648995 1 B f 1 + 39 -0.100214 1 B f 3 37 0.077625 1 B f 1 + 12 -0.047342 1 B px Vector 21 Occ=0.000000D+00 E= 7.098149D-01 Symmetry=a1 - MO Center= -6.6D-25, -8.3D-18, 3.9D-16, r^2= 3.4D+00 + MO Center= -6.7D-17, -1.3D-17, -5.8D-15, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.065785 1 B d 2 25 0.615331 1 B d 0 - 32 -0.495193 1 B d 2 30 -0.285900 1 B d 0 - 4 -0.123680 1 B s 5 0.052495 1 B s - 2 0.049400 1 B s 22 -0.046705 1 B d 2 - 1 0.029647 1 B s 20 -0.026965 1 B d 0 + 27 1.065785 1 B d 2 25 -0.615331 1 B d 0 + 32 -0.495193 1 B d 2 30 0.285900 1 B d 0 + 4 0.123680 1 B s 5 -0.052495 1 B s + 2 -0.049400 1 B s 22 -0.046705 1 B d 2 + 1 -0.029647 1 B s 20 0.026965 1 B d 0 - Vector 22 Occ=0.000000D+00 E= 6.986692D-01 Symmetry=b2 - MO Center= 6.4D-31, 9.6D-23, -3.1D-15, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.231129 1 B d -1 29 -0.577298 1 B d -1 - 19 -0.051438 1 B d -1 - - Vector 23 Occ=0.000000D+00 E= 6.896828D-01 Symmetry=b1 - MO Center= 1.0D-24, -2.5D-14, 2.4D-16, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 1.026011 1 B f 3 44 0.264915 1 B f 1 - 39 -0.121952 1 B f 3 12 0.038519 1 B px - 37 -0.031488 1 B f 1 - - Vector 24 Occ=0.000000D+00 E= 6.806851D-01 Symmetry=a2 - MO Center= -6.9D-28, -1.6D-16, 3.2D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 1.059013 1 B f -2 34 -0.123673 1 B f -2 - - Vector 25 Occ=0.000000D+00 E= 6.662904D-01 Symmetry=a1 - MO Center= 9.9D-15, -1.4D-31, -2.6D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.835965 1 B f 0 45 -0.647536 1 B f 2 - 36 -0.094868 1 B f 0 38 0.073484 1 B f 2 - - Vector 26 Occ=0.000000D+00 E= 6.806851D-01 Symmetry=b2 - MO Center= -3.8D-28, 2.1D-25, -1.1D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.837223 1 B f -1 40 -0.648510 1 B f -3 - 35 -0.097772 1 B f -1 33 0.075734 1 B f -3 - - Vector 27 Occ=0.000000D+00 E= 6.662904D-01 Symmetry=b1 - MO Center= -4.7D-24, 1.0D-24, -6.7D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.023844 1 B f 1 46 -0.264355 1 B f 3 - 37 -0.116189 1 B f 1 39 0.030000 1 B f 3 - - Vector 28 Occ=0.000000D+00 E= 6.986692D-01 Symmetry=a2 - MO Center= -1.1D-14, 2.5D-14, -3.4D-15, r^2= 3.4D+00 + Vector 22 Occ=0.000000D+00 E= 6.986692D-01 Symmetry=a2 + MO Center= 5.1D-15, 1.1D-14, -1.1D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.231129 1 B d -2 28 -0.577298 1 B d -2 18 -0.051438 1 B d -2 - Vector 29 Occ=0.000000D+00 E= 6.695940D-01 Symmetry=b1 - MO Center= -1.0D-14, 6.8D-17, 7.6D-15, r^2= 3.4D+00 + Vector 23 Occ=0.000000D+00 E= 6.896828D-01 Symmetry=a1 + MO Center= -8.7D-19, -1.0D-17, 5.2D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.228019 1 B d 1 31 -0.589662 1 B d 1 - 21 -0.044444 1 B d 1 + 45 0.837735 1 B f 2 43 -0.648907 1 B f 0 + 38 -0.099573 1 B f 2 36 0.077129 1 B f 0 + 14 0.038519 1 B pz + + Vector 24 Occ=0.000000D+00 E= 6.806851D-01 Symmetry=a2 + MO Center= 6.8D-17, -7.5D-17, 1.1D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.059013 1 B f -2 34 -0.123673 1 B f -2 + + Vector 25 Occ=0.000000D+00 E= 6.806851D-01 Symmetry=b1 + MO Center= 5.1D-22, 3.0D-19, 3.9D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.837223 1 B f 1 46 0.648510 1 B f 3 + 37 -0.097772 1 B f 1 39 -0.075734 1 B f 3 + + Vector 26 Occ=0.000000D+00 E= 6.662904D-01 Symmetry=b2 + MO Center= -1.3D-26, -5.5D-24, 4.8D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.023844 1 B f -1 40 0.264355 1 B f -3 + 35 -0.116189 1 B f -1 33 -0.030000 1 B f -3 + + Vector 27 Occ=0.000000D+00 E= 6.662904D-01 Symmetry=a1 + MO Center= -2.6D-27, -1.6D-17, 4.1D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.835965 1 B f 0 45 0.647536 1 B f 2 + 36 -0.094868 1 B f 0 38 -0.073484 1 B f 2 + + Vector 28 Occ=0.000000D+00 E= 6.695940D-01 Symmetry=b2 + MO Center= -6.2D-17, 5.3D-20, -4.9D-14, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.228019 1 B d -1 29 -0.589662 1 B d -1 + 19 -0.044444 1 B d -1 + + Vector 29 Occ=0.000000D+00 E= 6.986692D-01 Symmetry=b1 + MO Center= 5.0D-18, 7.5D-17, -2.9D-15, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.231129 1 B d 1 31 -0.577298 1 B d 1 + 21 -0.051438 1 B d 1 Vector 30 Occ=0.000000D+00 E= 6.695940D-01 Symmetry=a1 - MO Center= 7.0D-25, -8.0D-18, 3.0D-15, r^2= 3.4D+00 + MO Center= -5.5D-27, 1.3D-16, -4.1D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.063495 1 B d 0 27 -0.614009 1 B d 2 - 30 -0.510662 1 B d 0 32 0.294831 1 B d 2 + 25 1.063495 1 B d 0 27 0.614009 1 B d 2 + 30 -0.510662 1 B d 0 32 -0.294831 1 B d 2 20 -0.038490 1 B d 0 - Vector 31 Occ=0.000000D+00 E= 1.604295D+00 Symmetry=b2 - MO Center= -6.8D-21, 4.9D-20, -3.6D-16, r^2= 1.7D+00 + Vector 31 Occ=0.000000D+00 E= 1.604295D+00 Symmetry=b1 + MO Center= -5.2D-23, 6.0D-19, -4.7D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.540882 1 B py 7 -1.315681 1 B py - 13 -0.808355 1 B py 16 0.231285 1 B py + 9 1.540882 1 B px 6 -1.315681 1 B px + 12 -0.808355 1 B px 15 0.231285 1 B px - Vector 32 Occ=0.000000D+00 E= 1.560293D+00 Symmetry=a1 - MO Center= 1.1D-19, -1.3D-26, 1.9D-17, r^2= 1.7D+00 + Vector 32 Occ=0.000000D+00 E= 1.560293D+00 Symmetry=b2 + MO Center= -2.6D-17, -7.4D-22, 1.1D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.547256 1 B py 7 -1.314846 1 B py + 13 -0.820292 1 B py 16 0.235634 1 B py + + Vector 33 Occ=0.000000D+00 E= 1.560293D+00 Symmetry=a1 + MO Center= 2.3D-23, 2.3D-20, 2.6D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.547256 1 B pz 8 -1.314846 1 B pz 14 -0.820292 1 B pz 17 0.235634 1 B pz - Vector 33 Occ=0.000000D+00 E= 1.560293D+00 Symmetry=b1 - MO Center= 6.1D-26, 1.0D-16, -3.3D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.547256 1 B px 6 -1.314846 1 B px - 12 -0.820292 1 B px 15 0.235634 1 B px - Vector 34 Occ=0.000000D+00 E= 2.184621D+00 Symmetry=a1 - MO Center= 3.1D-25, 4.0D-18, -1.1D-16, r^2= 1.3D+00 + MO Center= 1.1D-17, -8.8D-19, 1.4D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.072585 1 B d 2 27 -0.697307 1 B d 2 - 20 0.619257 1 B d 0 25 -0.402591 1 B d 0 - 32 0.229622 1 B d 2 30 0.132572 1 B d 0 - 2 -0.050588 1 B s 4 0.045986 1 B s + 20 -0.619257 1 B d 0 25 0.402591 1 B d 0 + 32 0.229622 1 B d 2 30 -0.132572 1 B d 0 + 2 0.050588 1 B s 4 -0.045986 1 B s - Vector 35 Occ=0.000000D+00 E= 2.169950D+00 Symmetry=b2 - MO Center= 8.1D-30, 1.3D-26, -2.1D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.238974 1 B d -1 24 -0.808137 1 B d -1 - 29 0.266575 1 B d -1 - - Vector 36 Occ=0.000000D+00 E= 2.129130D+00 Symmetry=b1 - MO Center= -4.9D-18, -1.8D-25, -1.9D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.239269 1 B d 1 26 -0.815573 1 B d 1 - 31 0.270269 1 B d 1 - - Vector 37 Occ=0.000000D+00 E= 2.169950D+00 Symmetry=a2 - MO Center= 1.1D-17, -8.4D-17, -8.4D-15, r^2= 1.3D+00 + Vector 35 Occ=0.000000D+00 E= 2.169950D+00 Symmetry=a2 + MO Center= 2.5D-17, -3.5D-17, 6.4D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.238974 1 B d -2 23 -0.808137 1 B d -2 28 0.266575 1 B d -2 + Vector 36 Occ=0.000000D+00 E= 2.129130D+00 Symmetry=b2 + MO Center= -1.8D-19, 7.8D-18, 1.4D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.239269 1 B d -1 24 -0.815573 1 B d -1 + 29 0.270269 1 B d -1 + + Vector 37 Occ=0.000000D+00 E= 2.169950D+00 Symmetry=b1 + MO Center= -5.9D-18, 2.7D-26, 1.7D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.238974 1 B d 1 26 -0.808137 1 B d 1 + 31 0.266575 1 B d 1 + Vector 38 Occ=0.000000D+00 E= 2.129130D+00 Symmetry=a1 - MO Center= -1.2D-26, -1.3D-24, -9.6D-17, r^2= 1.3D+00 + MO Center= 1.1D-26, -4.1D-17, 1.3D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.073238 1 B d 0 25 -0.706307 1 B d 0 - 22 -0.619634 1 B d 2 27 0.407786 1 B d 2 - 30 0.234060 1 B d 0 32 -0.135135 1 B d 2 + 22 0.619634 1 B d 2 27 -0.407786 1 B d 2 + 30 0.234060 1 B d 0 32 0.135135 1 B d 2 - Vector 39 Occ=0.000000D+00 E= 2.233844D+00 Symmetry=b2 - MO Center= -1.7D-26, 2.4D-17, -1.7D-17, r^2= 1.5D+00 + Vector 39 Occ=0.000000D+00 E= 2.252474D+00 Symmetry=b2 + MO Center= 9.7D-32, 3.3D-25, -4.2D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.921874 1 B f -1 33 -0.714081 1 B f -3 - 42 -0.398082 1 B f -1 40 0.308353 1 B f -3 + 33 1.128648 1 B f -3 40 -0.485466 1 B f -3 + 35 -0.291416 1 B f -1 42 0.125347 1 B f -1 + 10 0.030206 1 B py - Vector 40 Occ=0.000000D+00 E= 2.252474D+00 Symmetry=a1 - MO Center= -2.7D-18, 8.1D-32, 1.5D-16, r^2= 1.5D+00 + Vector 40 Occ=0.000000D+00 E= 2.233844D+00 Symmetry=b1 + MO Center= -3.1D-25, -3.2D-23, -1.5D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.921537 1 B f 2 36 0.713820 1 B f 0 - 45 -0.396382 1 B f 2 43 -0.307036 1 B f 0 - 11 -0.030206 1 B pz + 37 0.921874 1 B f 1 39 0.714081 1 B f 3 + 44 -0.398082 1 B f 1 46 -0.308353 1 B f 3 - Vector 41 Occ=0.000000D+00 E= 2.233844D+00 Symmetry=a2 - MO Center= 1.7D-26, -6.8D-17, 8.2D-15, r^2= 1.5D+00 + Vector 41 Occ=0.000000D+00 E= 2.252474D+00 Symmetry=a1 + MO Center= -1.8D-31, 1.1D-17, -1.6D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.921537 1 B f 2 36 -0.713820 1 B f 0 + 45 -0.396382 1 B f 2 43 0.307036 1 B f 0 + 11 0.030206 1 B pz + + Vector 42 Occ=0.000000D+00 E= 2.233844D+00 Symmetry=a2 + MO Center= 4.9D-17, 3.2D-23, -6.5D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.166089 1 B f -2 41 -0.503538 1 B f -2 - Vector 42 Occ=0.000000D+00 E= 2.252474D+00 Symmetry=b1 - MO Center= -3.2D-25, 2.9D-30, -2.3D-18, r^2= 1.5D+00 + Vector 43 Occ=0.000000D+00 E= 2.258811D+00 Symmetry=b1 + MO Center= -2.3D-24, 1.4D-31, -4.8D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.128648 1 B f 3 46 -0.485466 1 B f 3 - 37 0.291416 1 B f 1 44 -0.125347 1 B f 1 - 9 0.030206 1 B px + 39 0.921381 1 B f 3 37 -0.713699 1 B f 1 + 46 -0.395783 1 B f 3 44 0.306572 1 B f 1 + 9 -0.038599 1 B px - Vector 43 Occ=0.000000D+00 E= 2.258811D+00 Symmetry=b2 - MO Center= 5.8D-31, 1.3D-18, -2.7D-17, r^2= 1.5D+00 + Vector 44 Occ=0.000000D+00 E= 2.203806D+00 Symmetry=b2 + MO Center= 3.5D-32, 4.2D-24, -1.6D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.921381 1 B f -3 35 0.713699 1 B f -1 - 40 -0.395783 1 B f -3 42 -0.306572 1 B f -1 - 10 -0.038599 1 B py + 35 1.129432 1 B f -1 42 -0.490776 1 B f -1 + 33 0.291618 1 B f -3 40 -0.126718 1 B f -3 - Vector 44 Occ=0.000000D+00 E= 2.203806D+00 Symmetry=a1 - MO Center= 8.0D-18, -3.7D-33, 8.0D-17, r^2= 1.6D+00 + Vector 45 Occ=0.000000D+00 E= 2.203806D+00 Symmetry=a1 + MO Center= -2.7D-31, -3.8D-17, -1.6D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.922178 1 B f 0 38 -0.714316 1 B f 2 - 43 -0.400717 1 B f 0 45 0.310394 1 B f 2 - - Vector 45 Occ=0.000000D+00 E= 2.203806D+00 Symmetry=b1 - MO Center= 5.0D-27, 5.9D-33, 9.2D-17, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.129432 1 B f 1 44 -0.490776 1 B f 1 - 39 -0.291618 1 B f 3 46 0.126718 1 B f 3 + 36 0.922178 1 B f 0 38 0.714316 1 B f 2 + 43 -0.400717 1 B f 0 45 -0.310394 1 B f 2 Vector 46 Occ=0.000000D+00 E= 3.195226D+00 Symmetry=a1 - MO Center= -2.2D-28, -6.2D-17, -6.3D-17, r^2= 2.1D+00 + MO Center= 2.4D-17, 1.4D-19, -7.5D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 3.583563 1 B s 3 -2.568050 1 B s @@ -3031,27 +3034,27 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 7 5 6 9 8 10 + beta 1 2 4 3 8 5 6 9 7 10 overlap 1.000 0.994 0.813 0.996 0.877 0.996 0.999 0.996 0.996 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 17 15 16 18 30 28 + beta 11 12 13 14 17 16 15 18 30 29 overlap 1.000 1.000 1.000 1.000 1.000 0.936 1.000 0.999 1.000 0.999 alpha 21 22 23 24 25 26 27 28 29 30 - beta 29 19 20 21 22 24 23 25 26 27 + beta 28 20 19 21 22 23 24 25 26 27 overlap 1.000 1.000 1.000 0.996 0.999 1.000 1.000 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 33 31 32 38 36 37 34 35 43 40 + beta 33 31 32 38 37 36 34 35 39 43 overlap 1.000 0.999 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000 alpha 41 42 43 44 45 46 - beta 41 42 44 39 45 46 + beta 42 41 44 40 45 46 overlap 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- @@ -3060,7 +3063,10 @@ task dft = 0.7612 (Exact = 0.7500) - Task times cpu: 0.8s wall: 0.8s + Parallel integral file used 3 records with 0 large values + + + Task times cpu: 0.6s wall: 0.6s NWChem Input Module @@ -3080,11 +3086,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 19 19 + maximum number of blocks 20 19 current total bytes 0 0 - maximum total bytes 80104 22512584 - maximum total K-bytes 81 22513 - maximum total M-bytes 1 23 + maximum total bytes 3161424 22512552 + maximum total K-bytes 3162 22513 + maximum total M-bytes 4 23 CITATION @@ -3140,4 +3146,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 2.4s wall: 2.4s + Total times cpu: 2.2s wall: 2.2s diff --git a/src/nwdft/input_dft/dft_input.F b/src/nwdft/input_dft/dft_input.F index 8a448910f6..5299026535 100644 --- a/src/nwdft/input_dft/dft_input.F +++ b/src/nwdft/input_dft/dft_input.F @@ -30,7 +30,7 @@ c integer num_dirs ! No. of known directives cc AJL/Begin/FDE c parameter (num_dirs = 48) - parameter (num_dirs = 54) + parameter (num_dirs = 55) cc AJL/End character*12 dirs(num_dirs) character*255 test @@ -96,7 +96,7 @@ c xps variables $ 'frozemb', 'frozemb_xc', 'frozemb_ts', $ 'cgmin','nocgmin','tol2e','ri-scf','lock', $ 'rodft','fukui','maxiter','vspec','xps','xdm', - $ 'densmat','adft','freecdfit','end'/ + $ 'densmat','adft','freecdfit','imom','end'/ c c Qin / cdft integer nconstr @@ -151,7 +151,7 @@ c $ 2700, 2800, 2900, 3000, 3100, 3200, 3300, 3400, $ 3500, 3520, 3530, $ 3600, 3600, 3700, 3800, 3900, 4000, 4100, 4200, 4300, - $ 4400, 4500, 4600, 4700, 4800, 9999) ind + $ 4400, 4500, 4600, 4700, 4800, 4900, 9999) ind call errquit('dft_input: unimplemented directive', ind, & INPUT_ERR) @@ -274,6 +274,8 @@ c 1000 lmaxov = .true. if (.not. rtdb_put(rtdb, 'dft:max_ovl', mt_log, 1, lmaxov)) & call errquit('dft_input: rtdb_put failed', 1000, RTDB_ERR) + if (.not.rtdb_put(rtdb,'dft:imom', mt_log, 1, .false.)) + & call errquit('dft_input: rtdb_put failed',1001, RTDB_ERR) c goto 10 c @@ -1013,6 +1015,15 @@ c Only meaningful with a CD basis available if (.not.rtdb_put(rtdb,'dft:freecdfit', mt_log, 1, .true.)) & call errquit('dft_input: rtdb_put failed',4800, RTDB_ERR) goto 10 +c +c IMOM aka max_ovl with initial M.O.s +c + 4900 continue + if (.not.rtdb_put(rtdb,'dft:imom', mt_log, 1, .true.)) + & call errquit('dft_input: rtdb_put failed',4900, RTDB_ERR) + if (.not.rtdb_put(rtdb,'dft:max_ovl', mt_log, 1, .true.)) + & call errquit('dft_input: rtdb_put failed',4901, RTDB_ERR) + goto 10 c 9999 continue c