diff --git a/QA/tests/dft_xdm1/dft_xdm1.nw b/QA/tests/dft_xdm1/dft_xdm1.nw index b23e36f0aa..72443ae345 100644 --- a/QA/tests/dft_xdm1/dft_xdm1.nw +++ b/QA/tests/dft_xdm1/dft_xdm1.nw @@ -6,23 +6,23 @@ driver clear end -geometry big noautosym noautoz -C 1.109882 -1.344582 0.000000 -O 2.255409 -1.127306 0.000000 -O -0.036542 -1.570343 0.000000 -N -1.182527 1.337759 0.000000 -O 0.000000 1.495618 0.000000 -N -2.304648 1.188489 0.000000 +geometry big +C -0.27056955 -1.74979176 0.00000000 +O 0.65414515 -2.46019444 0.00000000 +O -1.20180393 -1.04412830 0.00000000 +N 0.21705565 1.79937774 0.00000000 +O 1.11447183 1.01339111 0.00000000 +N -0.63374134 2.54626141 0.00000000 end -geometry co2 noautosym noautoz -C 1.109882 -1.344582 0.000000 -O 2.255409 -1.127306 0.000000 -O -0.036542 -1.570343 0.000000 +geometry co2 +C -0.27056955 -1.74979176 0.00000000 +O 0.65414515 -2.46019444 0.00000000 +O -1.20180393 -1.04412830 0.00000000 end -geometry n2o noautosym noautoz -N -1.182527 1.337759 0.000000 -O 0.000000 1.495618 0.000000 -N -2.304648 1.188489 0.000000 +geometry n2o noautoz +N 0.21705565 1.79937774 0.00000000 +O 1.11447183 1.01339111 0.00000000 +N -0.63374134 2.54626141 0.00000000 end basis spherical @@ -49,7 +49,7 @@ task dft set geometry big dft grid xfine -convergence energy 1d-8 lshift 0. +convergence energy 1d-9 xdm a1 0.6224 a2 1.7068 vectors input fragment co2.mos n2o.mos output big.mos end diff --git a/QA/tests/dft_xdm1/dft_xdm1.out b/QA/tests/dft_xdm1/dft_xdm1.out index a903cda387..701053d3cb 100644 --- a/QA/tests/dft_xdm1/dft_xdm1.out +++ b/QA/tests/dft_xdm1/dft_xdm1.out @@ -1,5 +1,5 @@ - argument 1 = /home/edo/park/nwchem.git/QA/tests/dft_xdm1/dft_xdm1.nw - NWChem w/ OpenMP: maximum threads = 4 + argument 1 = /home/edo/nwchem/nwchem-master/QA/tests/dft_xdm1/dft_xdm1.nw + NWChem w/ OpenMP: maximum threads = 4 @@ -12,23 +12,23 @@ driver clear end -geometry big noautosym noautoz -C 1.109882 -1.344582 0.000000 -O 2.255409 -1.127306 0.000000 -O -0.036542 -1.570343 0.000000 -N -1.182527 1.337759 0.000000 -O 0.000000 1.495618 0.000000 -N -2.304648 1.188489 0.000000 +geometry big +C -0.27056955 -1.74979176 0.00000000 +O 0.65414515 -2.46019444 0.00000000 +O -1.20180393 -1.04412830 0.00000000 +N 0.21705565 1.79937774 0.00000000 +O 1.11447183 1.01339111 0.00000000 +N -0.63374134 2.54626141 0.00000000 end -geometry co2 noautosym noautoz -C 1.109882 -1.344582 0.000000 -O 2.255409 -1.127306 0.000000 -O -0.036542 -1.570343 0.000000 +geometry co2 +C -0.27056955 -1.74979176 0.00000000 +O 0.65414515 -2.46019444 0.00000000 +O -1.20180393 -1.04412830 0.00000000 end -geometry n2o noautosym noautoz -N -1.182527 1.337759 0.000000 -O 0.000000 1.495618 0.000000 -N -2.304648 1.188489 0.000000 +geometry n2o noautoz +N 0.21705565 1.79937774 0.00000000 +O 1.11447183 1.01339111 0.00000000 +N -0.63374134 2.54626141 0.00000000 end basis spherical @@ -55,7 +55,7 @@ task dft set geometry big dft grid xfine -convergence energy 1d-8 lshift 0. +convergence energy 1d-9 xdm a1 0.6224 a2 1.7068 vectors input fragment co2.mos n2o.mos output big.mos end @@ -101,21 +101,21 @@ task dft optimize Job information --------------- - hostname = lagrange - program = /home/edo/park/nwchem.git/bin/LINUX64/nwchem - date = Thu Mar 22 13:59:03 2018 + hostname = durian + program = /home/edo/nwchem/nwchem-master/bin/LINUX64/nwchem + date = Wed Sep 25 13:10:42 2019 - compiled = Thu_Mar_22_13:51:01_2018 - source = /home/edo/park/nwchem.git + compiled = Wed_Sep_25_11:17:56_2019 + source = /home/edo/nwchem/nwchem-master nwchem branch = Development - nwchem revision = nwchem_on_git-310-ge4f0592 - ga revision = ga-5.6.3 - use scalapack = F - input = /home/edo/park/nwchem.git/QA/tests/dft_xdm1/dft_xdm1.nw + nwchem revision = nwchem_on_git-1108-g7833fa05e + ga revision = 5.7.0 + use scalapack = T + input = /home/edo/nwchem/nwchem-master/QA/tests/dft_xdm1/dft_xdm1.nw prefix = xdm1. data base = ./xdm1.db status = startup - nproc = 3 + nproc = 2 time left = -1s @@ -123,10 +123,10 @@ task dft optimize Memory information ------------------ - heap = 13107200 doubles = 100.0 Mbytes - stack = 13107197 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + heap = 208704540 doubles = 1592.3 Mbytes + stack = 208704545 doubles = 1592.3 Mbytes + global = 417409088 doubles = 3184.6 Mbytes (distinct from heap & stack) + total = 834818173 doubles = 6369.2 Mbytes verify = yes hardfail = no @@ -151,6 +151,18 @@ task dft optimize Scaling coordinates for geometry "big" by 1.889725989 (inverse scale = 0.529177249) + CS symmetry detected + + ------ + auto-z + ------ + autoz: The atoms group into disjoint clusters + cluster 1: 1 2 3 + cluster 2: 4 5 6 + Connecting clusters 1 2 via atoms 1 5 r = 3.09 + autoz: regenerating connections with new bonds + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 Geometry "big" -> "" @@ -160,12 +172,12 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 1.10988193 -1.34458191 0.00000000 - 2 O 8.0000 2.25540893 -1.12730591 0.00000000 - 3 O 8.0000 -0.03654207 -1.57034291 0.00000000 - 4 N 7.0000 -1.18252707 1.33775909 0.00000000 - 5 O 8.0000 -0.00000007 1.49561809 0.00000000 - 6 N 7.0000 -2.30464807 1.18848909 0.00000000 + 1 C 6.0000 -0.26370626 -1.75066634 0.00000000 + 2 O 8.0000 0.66373476 -2.45750607 0.00000000 + 3 O 8.0000 -1.19764867 -1.04859088 0.00000000 + 4 N 7.0000 0.21026047 1.80035295 0.00000000 + 5 O 8.0000 1.11069397 1.01782481 0.00000000 + 6 N 7.0000 -0.64340374 2.54395779 0.00000000 Atomic Mass ----------- @@ -175,35 +187,69 @@ task dft optimize N 14.003070 - Effective nuclear repulsion energy (a.u.) 189.7925099705 + Effective nuclear repulsion energy (a.u.) 188.8240081775 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000000 -0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 6 + + Symmetry unique atoms + + 1 2 3 4 5 6 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 5 3.09088 + 2 Stretch 1 2 1.16609 + 3 Stretch 1 3 1.16840 + 4 Stretch 4 5 1.19295 + 5 Stretch 4 6 1.13212 + 6 Bend 1 5 4 104.59069 + 7 Bend 2 1 5 100.91065 + 8 Bend 3 1 5 79.46842 + 9 Bend 6 5 1 104.62272 + 10 Torsion 5 1 4 6 180.00000 + 11 Torsion 2 1 5 4 180.00000 + 12 Torsion 3 1 5 4 0.00000 XYZ format geometry ------------------- 6 big - C 1.10988193 -1.34458191 0.00000000 - O 2.25540893 -1.12730591 0.00000000 - O -0.03654207 -1.57034291 0.00000000 - N -1.18252707 1.33775909 0.00000000 - O -0.00000007 1.49561809 0.00000000 - N -2.30464807 1.18848909 0.00000000 + C -0.26370626 -1.75066634 0.00000000 + O 0.66373476 -2.45750607 0.00000000 + O -1.19764867 -1.04859088 0.00000000 + N 0.21026047 1.80035295 0.00000000 + O 1.11069397 1.01782481 0.00000000 + N -0.64340374 2.54395779 0.00000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 O | 1 C | 2.20333 | 1.16595 - 3 O | 1 C | 2.20803 | 1.16844 - 5 O | 4 N | 2.25448 | 1.19302 - 6 N | 4 N | 2.13918 | 1.13201 + 2 O | 1 C | 2.20359 | 1.16609 + 3 O | 1 C | 2.20796 | 1.16840 + 5 O | 4 N | 2.25435 | 1.19295 + 6 N | 4 N | 2.13939 | 1.13212 ------------------------------------------------------------------------------ number of included internuclear distances: 4 ============================================================================== @@ -215,8 +261,8 @@ task dft optimize ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 2 O | 1 C | 3 O | 179.60 - 5 O | 4 N | 6 N | 179.97 + 2 O | 1 C | 3 O | 179.62 + 5 O | 4 N | 6 N | 179.93 ------------------------------------------------------------------------------ number of included internuclear angles: 2 ============================================================================== @@ -227,6 +273,26 @@ task dft optimize Scaling coordinates for geometry "co2" by 1.889725989 (inverse scale = 0.529177249) + C2V symmetry detected + + ------ + auto-z + ------ + autoz: insufficient variables 2 3 + 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 + autoz: insufficient variables 2 3 + 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 + autoz: insufficient variables 2 3 + 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 + autoz: insufficient variables 2 3 + 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 + autoz: insufficient variables 2 3 + 5 autoz failed with cvr_scaling = 1.6 changing to 1.7 + autoz: insufficient variables 2 3 + + AUTOZ failed to generate good internal coordinates. + Cartesian coordinates will be used in optimizations. + Geometry "co2" -> " " @@ -236,9 +302,9 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.00032618 0.00308545 0.00000000 - 2 O 8.0000 1.14585318 0.22036145 0.00000000 - 3 O 8.0000 -1.14609782 -0.22267555 0.00000000 + 1 C 6.0000 0.00000000 0.00000000 0.00280819 + 2 O 8.0000 -1.16723930 0.00000000 -0.00105307 + 3 O 8.0000 1.16723930 0.00000000 -0.00105307 Atomic Mass ----------- @@ -247,30 +313,42 @@ task dft optimize O 15.994910 - Effective nuclear repulsion energy (a.u.) 58.0321028213 + Effective nuclear repulsion energy (a.u.) 58.0295832428 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 XYZ format geometry ------------------- 3 co2 - C 0.00032618 0.00308545 0.00000000 - O 1.14585318 0.22036145 0.00000000 - O -1.14609782 -0.22267555 0.00000000 + C 0.00000000 0.00000000 0.00280819 + O -1.16723930 0.00000000 -0.00105307 + O 1.16723930 0.00000000 -0.00105307 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 O | 1 C | 2.20333 | 1.16595 - 3 O | 1 C | 2.20803 | 1.16844 + 2 O | 1 C | 2.20577 | 1.16725 + 3 O | 1 C | 2.20577 | 1.16725 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== @@ -282,7 +360,7 @@ task dft optimize ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 2 O | 1 C | 3 O | 179.60 + 2 O | 1 C | 3 O | 179.62 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== @@ -293,6 +371,8 @@ task dft optimize Scaling coordinates for geometry "n2o" by 1.889725989 (inverse scale = 0.529177249) + ORDER OF PRIMARY AXIS IS BEING SET TO 4 + C4V symmetry detected Geometry "n2o" -> " " @@ -302,9 +382,9 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.07297132 -0.00990827 0.00000000 - 2 O 8.0000 1.10955568 0.14795073 0.00000000 - 3 N 7.0000 -1.19509232 -0.15917827 0.00000000 + 1 N 7.0000 0.00000000 0.00000000 -0.07358086 + 2 O 8.0000 0.00000000 0.00000000 1.11936941 + 3 N 7.0000 0.00000000 0.00000000 -1.20569847 Atomic Mass ----------- @@ -313,30 +393,42 @@ task dft optimize O 15.994910 - Effective nuclear repulsion energy (a.u.) 60.4910988947 + Effective nuclear repulsion energy (a.u.) 60.4899780658 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0000000000 + + Symmetry information + -------------------- + + Group name C4v + Group number 18 + Group order 8 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 XYZ format geometry ------------------- 3 n2o - N -0.07297132 -0.00990827 0.00000000 - O 1.10955568 0.14795073 0.00000000 - N -1.19509232 -0.15917827 0.00000000 + N 0.00000000 0.00000000 -0.07358086 + O 0.00000000 0.00000000 1.11936941 + N 0.00000000 0.00000000 -1.20569847 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 O | 1 N | 2.25448 | 1.19302 - 3 N | 1 N | 2.13918 | 1.13201 + 2 O | 1 N | 2.25435 | 1.19295 + 3 N | 1 N | 2.13939 | 1.13212 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== @@ -348,7 +440,7 @@ task dft optimize ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 2 O | 1 N | 3 N | 179.97 + 2 O | 1 N | 3 N | 180.00 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== @@ -467,6 +559,14 @@ task dft optimize O aug-cc-pvdz 9 23 4s3p2d + Symmetry analysis of basis + -------------------------- + + a1 27 + a2 9 + b1 21 + b2 12 + Caching 1-el integrals General Information @@ -479,7 +579,7 @@ task dft optimize Beta electrons : 11 Charge : 0 Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off + Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 69 @@ -507,7 +607,7 @@ task dft optimize C 0.70 49 8.0 434 O 0.60 49 10.0 434 Grid pruning is: on - Number of quadrature shells: 147 + Number of quadrature shells: 98 Spatial weights used: Erf1 Convergence Information @@ -542,723 +642,726 @@ task dft optimize Non-variational initial energy ------------------------------ - Total energy = -188.221748 - 1-e energy = -371.035444 - 2-e energy = 124.781593 - HOMO = -0.481180 - LUMO = 0.039565 + Total energy = -188.221467 + 1-e energy = -371.030801 + 2-e energy = 124.779751 + HOMO = -0.481167 + LUMO = 0.039562 - Time after variat. SCF: 0.3 - Time prior to 1st pass: 0.3 + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b1 3 a1 4 a1 5 b1 + 6 a1 7 b1 8 b2 9 a1 10 a2 + 11 b1 12 a1 13 a1 14 b2 15 b1 + 16 a1 17 b2 18 a1 19 a1 20 b1 + 21 a2 + + Time after variat. SCF: 1.0 + Time prior to 1st pass: 1.0 Grid_pts file = ./xdm1.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 270072 + Max. records in memory = 9 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.99 12994104 - Stack Space remaining (MW): 13.11 13106692 + Heap Space remaining (MW): 125.17 125173636 + Stack Space remaining (MW): 208.70 208704036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -188.4949299130 -2.47D+02 1.86D-02 1.07D+00 2.7 - d= 0,ls=0.0,diis 2 -188.3256819022 1.69D-01 1.05D-02 3.14D+00 3.2 - d= 0,ls=0.0,diis 3 -188.6121019923 -2.86D-01 1.22D-03 2.34D-02 3.6 - d= 0,ls=0.0,diis 4 -188.6138846744 -1.78D-03 3.87D-04 3.31D-03 4.1 - d= 0,ls=0.0,diis 5 -188.6141763516 -2.92D-04 1.17D-04 2.85D-04 4.5 - Resetting Diis - d= 0,ls=0.0,diis 6 -188.6142017291 -2.54D-05 2.93D-05 2.07D-05 5.0 - d= 0,ls=0.0,diis 7 -188.6142037618 -2.03D-06 3.25D-06 6.43D-08 5.4 - d= 0,ls=0.0,diis 8 -188.6142037542 7.60D-09 2.31D-06 1.52D-07 5.9 + d= 0,ls=0.0,diis 1 -188.4949178333 -2.47D+02 1.86D-02 1.07D+00 1.7 + d= 0,ls=0.0,diis 2 -188.3255861881 1.69D-01 1.05D-02 3.14D+00 2.6 + d= 0,ls=0.0,diis 3 -188.6121115304 -2.87D-01 1.21D-03 2.34D-02 3.6 + d= 0,ls=0.0,diis 4 -188.6139021504 -1.79D-03 3.57D-04 3.19D-03 4.1 + d= 0,ls=0.0,diis 5 -188.6142087600 -3.07D-04 2.57D-05 6.57D-06 4.9 + d= 0,ls=0.0,diis 6 -188.6142094857 -7.26D-07 2.53D-06 1.24D-07 6.0 - Total DFT energy = -188.614203754248 - One electron energy = -371.974052447009 - Coulomb energy = 147.860267693315 - Exchange-Corr. energy = -22.532521821855 - Nuclear repulsion energy = 58.032102821301 + Total DFT energy = -188.614209485686 + One electron energy = -371.968226918697 + Coulomb energy = 147.856667171290 + Exchange-Corr. energy = -22.532232981053 + Nuclear repulsion energy = 58.029583242774 - Numeric. integr. density = 22.000000774417 + Numeric. integr. density = 22.000000773738 - Total iterative time = 5.6s + Total iterative time = 5.0s + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 5.0 5.0 + a2 1.0 1.0 + b1 4.0 4.0 + b2 1.0 1.0 + + DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.924097D+01 - MO Center= 1.1D+00, 2.2D-01, -1.1D-16, r^2= 2.0D-02 + Vector 1 Occ=2.000000D+00 E=-1.924074D+01 Symmetry=a1 + MO Center= 2.4D-16, 1.5D-38, -1.1D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.004868 2 O s 47 0.030901 3 O s - 26 -0.025216 2 O s + 24 0.711121 2 O s 47 0.711121 3 O s - Vector 2 Occ=2.000000D+00 E=-1.924045D+01 - MO Center= -1.1D+00, -2.2D-01, -3.3D-16, r^2= 2.0D-02 + Vector 2 Occ=2.000000D+00 E=-1.924070D+01 Symmetry=b1 + MO Center= -3.0D-19, -6.0D-18, -1.1D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 1.004840 3 O s 24 -0.030182 2 O s - 49 -0.025193 3 O s + 24 0.710613 2 O s 47 -0.710613 3 O s - Vector 3 Occ=2.000000D+00 E=-1.039252D+01 - MO Center= 3.3D-04, 3.1D-03, -2.4D-15, r^2= 2.8D-02 + Vector 3 Occ=2.000000D+00 E=-1.039252D+01 Symmetry=a1 + MO Center= -3.0D-17, 3.7D-19, 2.8D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.013785 1 C s 2 0.029494 1 C s + 1 1.013783 1 C s 2 0.029491 1 C s - Vector 4 Occ=2.000000D+00 E=-1.174893D+00 - MO Center= 4.0D-02, 7.7D-03, -9.2D-13, r^2= 1.1D+00 + Vector 4 Occ=2.000000D+00 E=-1.174843D+00 Symmetry=a1 + MO Center= 1.3D-14, 5.5D-17, -4.2D-05, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.296412 1 C s 25 0.280377 2 O s - 48 0.265010 3 O s 26 0.248658 2 O s - 49 0.236851 3 O s 3 0.124699 1 C s - 28 -0.124169 2 O px 51 0.117206 3 O px - 18 0.042902 1 C d 2 54 0.028765 3 O px + 2 0.296479 1 C s 25 0.272784 2 O s + 48 0.272784 3 O s 26 0.242845 2 O s + 49 0.242845 3 O s 3 0.124754 1 C s + 28 0.122943 2 O px 51 -0.122943 3 O px + 18 0.046246 1 C d 2 31 0.029041 2 O px - Vector 5 Occ=2.000000D+00 E=-1.135456D+00 - MO Center= -4.1D-02, -7.5D-03, -5.6D-13, r^2= 1.1D+00 + Vector 5 Occ=2.000000D+00 E=-1.135455D+00 Symmetry=b1 + MO Center= -1.3D-14, -2.2D-16, 3.4D-04, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.350437 1 C px 48 -0.318751 3 O s - 25 0.305130 2 O s 49 -0.262410 3 O s - 26 0.249563 2 O s 51 -0.131528 3 O px - 28 -0.126209 2 O px 6 0.067760 1 C py - 52 -0.026032 3 O py + 5 0.357021 1 C px 25 -0.312038 2 O s + 48 0.312038 3 O s 26 -0.256082 2 O s + 49 0.256082 3 O s 28 -0.131291 2 O px + 51 -0.131291 3 O px - Vector 6 Occ=2.000000D+00 E=-5.771536D-01 - MO Center= 1.9D-02, 2.7D-03, -6.1D-13, r^2= 2.2D+00 + Vector 6 Occ=2.000000D+00 E=-5.771580D-01 Symmetry=a1 + MO Center= -3.1D-14, 6.6D-17, -1.0D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.323430 2 O px 51 0.316919 3 O px - 26 -0.313660 2 O s 49 -0.308805 3 O s - 2 0.305503 1 C s 3 0.240147 1 C s - 25 -0.203863 2 O s 48 -0.201575 3 O s - 31 -0.149552 2 O px 54 0.147352 3 O px + 28 0.326093 2 O px 51 -0.326093 3 O px + 26 -0.311249 2 O s 49 -0.311249 3 O s + 2 0.305527 1 C s 3 0.240209 1 C s + 25 -0.202726 2 O s 48 -0.202726 3 O s + 31 0.151194 2 O px 54 -0.151194 3 O px - Vector 7 Occ=2.000000D+00 E=-5.331785D-01 - MO Center= -1.8D-02, -5.3D-03, -4.8D-13, r^2= 2.3D+00 + Vector 7 Occ=2.000000D+00 E=-5.331770D-01 Symmetry=b1 + MO Center= 3.2D-14, -8.7D-16, -1.8D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 -0.386848 3 O px 28 -0.383541 2 O px - 5 0.373885 1 C px 49 0.293025 3 O s - 26 -0.288389 2 O s 48 0.145420 3 O s - 50 0.145123 3 O s 27 -0.143593 2 O s - 25 -0.142248 2 O s 54 -0.135504 3 O px + 28 -0.392329 2 O px 51 -0.392329 3 O px + 5 0.380828 1 C px 26 0.290698 2 O s + 49 -0.290698 3 O s 25 0.143836 2 O s + 27 0.144351 2 O s 48 -0.143836 3 O s + 50 -0.144351 3 O s 31 -0.137034 2 O px - Vector 8 Occ=2.000000D+00 E=-5.259986D-01 - MO Center= 8.1D-03, 3.2D-03, 6.9D-10, r^2= 1.4D+00 + Vector 8 Occ=2.000000D+00 E=-5.259751D-01 Symmetry=a1 + MO Center= 7.2D-15, -2.9D-12, 1.5D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.402909 1 C py 29 0.345439 2 O py - 52 0.340399 3 O py 32 0.196797 2 O py - 55 0.194418 3 O py 9 0.120654 1 C py - 5 -0.077927 1 C px 51 -0.067673 3 O px - 28 -0.064780 2 O px 54 -0.038511 3 O px + 7 0.410367 1 C pz 30 0.349262 2 O pz + 53 0.349262 3 O pz 33 0.199237 2 O pz + 56 0.199237 3 O pz 10 0.122896 1 C pz - Vector 9 Occ=2.000000D+00 E=-5.259985D-01 - MO Center= 8.3D-03, 2.1D-03, -6.9D-10, r^2= 1.4D+00 + Vector 9 Occ=2.000000D+00 E=-5.259750D-01 Symmetry=b2 + MO Center= 7.4D-15, 2.9D-12, 4.3D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.410375 1 C pz 30 0.351461 2 O pz - 53 0.347061 3 O pz 33 0.200259 2 O pz - 56 0.198198 3 O pz 10 0.122890 1 C pz + 6 0.410367 1 C py 29 0.349267 2 O py + 52 0.349267 3 O py 32 0.199241 2 O py + 55 0.199241 3 O py 9 0.122896 1 C py - Vector 10 Occ=2.000000D+00 E=-3.837771D-01 - MO Center= -9.4D-03, -2.7D-03, -2.5D-11, r^2= 1.9D+00 + Vector 10 Occ=2.000000D+00 E=-3.837770D-01 Symmetry=a2 + MO Center= -7.4D-15, -3.4D-13, -8.1D-04, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.469941 3 O pz 30 0.466410 2 O pz - 56 -0.272646 3 O pz 33 0.270295 2 O pz - 17 -0.085274 1 C d 1 59 -0.048814 3 O pz - 36 0.048384 2 O pz 22 -0.037936 1 C d 1 + 29 0.468181 2 O py 52 -0.468181 3 O py + 32 0.271481 2 O py 55 -0.271481 3 O py + 14 -0.086846 1 C d -2 35 0.048602 2 O py + 58 -0.048602 3 O py 19 -0.038632 1 C d -2 - Vector 11 Occ=2.000000D+00 E=-3.837760D-01 - MO Center= -9.5D-03, -2.2D-03, 2.5D-11, r^2= 1.9D+00 + Vector 11 Occ=2.000000D+00 E=-3.837760D-01 Symmetry=b1 + MO Center= -7.2D-15, 3.4D-13, -3.1D-04, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -0.460898 3 O py 29 0.458418 2 O py - 55 -0.267442 3 O py 32 0.265628 2 O py - 51 0.091749 3 O px 28 -0.085975 2 O px - 14 0.080595 1 C d -2 54 0.053026 3 O px - 31 -0.050027 2 O px 58 -0.047908 3 O py + 30 0.468175 2 O pz 53 -0.468175 3 O pz + 33 0.271480 2 O pz 56 -0.271480 3 O pz + 17 0.086845 1 C d 1 36 0.048602 2 O pz + 59 -0.048602 3 O pz 22 0.038632 1 C d 1 - Vector 12 Occ=0.000000D+00 E=-1.962912D-02 - MO Center= -2.8D-03, 2.0D-02, -2.2D-11, r^2= 6.5D+00 + Vector 12 Occ=0.000000D+00 E=-1.963770D-02 Symmetry=a1 + MO Center= 1.6D-14, -1.1D-15, 1.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.232976 1 C s 27 -0.866393 2 O s - 50 -0.864861 3 O s 3 0.732020 1 C s - 26 -0.317252 2 O s 49 -0.316578 3 O s - 34 0.222232 2 O px 57 -0.219529 3 O px - 31 0.154119 2 O px 54 -0.151043 3 O px + 4 2.233567 1 C s 27 -0.866077 2 O s + 50 -0.866077 3 O s 3 0.732504 1 C s + 26 -0.317016 2 O s 49 -0.317016 3 O s + 34 -0.225091 2 O px 57 0.225091 3 O px + 31 -0.155504 2 O px 54 0.155504 3 O px - Vector 13 Occ=0.000000D+00 E= 1.452610D-02 - MO Center= 4.2D-04, 3.0D-03, -6.0D-11, r^2= 2.1D+00 + Vector 13 Occ=0.000000D+00 E= 1.449333D-02 Symmetry=b2 + MO Center= -9.8D-16, 2.2D-15, 2.7D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.660615 1 C pz 7 0.583323 1 C pz - 13 0.584093 1 C pz 30 -0.364985 2 O pz - 53 -0.364447 3 O pz 36 -0.357029 2 O pz - 59 -0.355659 3 O pz 33 -0.347653 2 O pz - 56 -0.346660 3 O pz + 9 0.660553 1 C py 6 0.583295 1 C py + 12 0.584374 1 C py 29 -0.364705 2 O py + 52 -0.364705 3 O py 35 -0.356452 2 O py + 58 -0.356452 3 O py 32 -0.347110 2 O py + 55 -0.347110 3 O py - Vector 14 Occ=0.000000D+00 E= 1.453866D-02 - MO Center= 5.0D-03, -2.1D-02, 6.9D-11, r^2= 2.1D+00 + Vector 14 Occ=0.000000D+00 E= 1.450460D-02 Symmetry=a1 + MO Center= -2.6D-15, -2.0D-16, -2.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.648377 1 C py 6 0.572452 1 C py - 12 0.573309 1 C py 29 -0.358328 2 O py - 52 -0.357480 3 O py 35 -0.352949 2 O py - 58 -0.346410 3 O py 32 -0.342285 2 O py - 55 -0.339033 3 O py 8 -0.125373 1 C px + 10 0.660348 1 C pz 7 0.583049 1 C pz + 13 0.584236 1 C pz 30 -0.364539 2 O pz + 53 -0.364539 3 O pz 36 -0.356278 2 O pz + 59 -0.356278 3 O pz 33 -0.346938 2 O pz + 56 -0.346938 3 O pz 4 -0.098168 1 C s - Vector 15 Occ=0.000000D+00 E= 4.702774D-02 - MO Center= 3.4D-03, 5.6D-03, -7.5D-12, r^2= 1.3D+01 + Vector 15 Occ=0.000000D+00 E= 4.700104D-02 Symmetry=b1 + MO Center= -1.7D-14, -2.0D-17, 4.6D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.943440 1 C px 27 -1.674362 2 O s - 50 1.672843 3 O s 8 0.587815 1 C px - 12 0.376380 1 C py 26 -0.262648 2 O s - 49 0.262406 3 O s 34 0.200029 2 O px - 57 0.199198 3 O px 9 0.113570 1 C py + 11 1.980042 1 C px 27 1.674396 2 O s + 50 -1.674396 3 O s 8 0.599105 1 C px + 26 0.262572 2 O s 49 -0.262572 3 O s + 34 0.203293 2 O px 57 0.203293 3 O px + 31 0.080667 2 O px 54 0.080667 3 O px - Vector 16 Occ=0.000000D+00 E= 4.841503D-02 - MO Center= -1.6D-03, 2.1D-02, 8.8D-12, r^2= 1.0D+01 + Vector 16 Occ=0.000000D+00 E= 4.838458D-02 Symmetry=a1 + MO Center= -6.5D-15, 7.3D-15, 2.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.432173 1 C py 11 -0.277769 1 C px - 58 -0.260003 3 O py 35 -0.258472 2 O py - 6 -0.251181 1 C py 9 -0.207741 1 C py - 34 0.051796 2 O px 32 0.051413 2 O py - 55 0.051044 3 O py 5 0.048532 1 C px + 13 1.459474 1 C pz 36 -0.264493 2 O pz + 59 -0.264493 3 O pz 7 -0.255891 1 C pz + 10 -0.211495 1 C pz 33 0.052277 2 O pz + 56 0.052277 3 O pz - Vector 17 Occ=0.000000D+00 E= 4.841621D-02 - MO Center= 1.6D-03, 5.1D-03, -5.4D-12, r^2= 1.0D+01 + Vector 17 Occ=0.000000D+00 E= 4.838562D-02 Symmetry=b2 + MO Center= -3.3D-15, -9.2D-15, 4.5D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.458819 1 C pz 36 -0.263559 2 O pz - 59 -0.264386 3 O pz 7 -0.255887 1 C pz - 10 -0.211600 1 C pz 33 0.052353 2 O pz - 56 0.052091 3 O pz + 12 1.459437 1 C py 35 -0.264452 2 O py + 58 -0.264452 3 O py 6 -0.255945 1 C py + 9 -0.211553 1 C py 32 0.052312 2 O py + 55 0.052312 3 O py - Vector 18 Occ=0.000000D+00 E= 1.178947D-01 - MO Center= -7.0D-04, -9.9D-03, 1.2D-13, r^2= 9.6D+00 + Vector 18 Occ=0.000000D+00 E= 1.178726D-01 Symmetry=a1 + MO Center= -1.4D-15, -7.4D-16, -9.0D-03, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.041060 1 C s 27 -2.129889 2 O s - 50 -2.125199 3 O s 3 1.820571 1 C s - 34 1.138887 2 O px 57 -1.129341 3 O px - 58 -0.225147 3 O py 35 0.213134 2 O py - 51 0.211998 3 O px 28 -0.209666 2 O px + 4 3.043190 1 C s 27 -2.129104 2 O s + 50 -2.129104 3 O s 3 1.821332 1 C s + 34 -1.154948 2 O px 57 1.154948 3 O px + 28 0.214810 2 O px 51 -0.214810 3 O px + 18 0.145995 1 C d 2 31 -0.137017 2 O px - Vector 19 Occ=0.000000D+00 E= 1.446394D-01 - MO Center= 6.6D-04, -2.8D-03, 6.1D-13, r^2= 9.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.446361D-01 Symmetry=b1 + MO Center= 6.2D-15, 3.3D-20, -2.7D-03, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.288439 2 O py 58 -1.286194 3 O py - 19 -0.486479 1 C d -2 34 -0.260105 2 O px - 57 0.237194 3 O px 23 0.195174 1 C d 2 - 29 -0.132515 2 O py 52 0.131979 3 O py - 42 -0.077450 2 O d -2 65 -0.077062 3 O d -2 + 36 1.311073 2 O pz 59 -1.311073 3 O pz + 22 -0.524167 1 C d 1 30 -0.134702 2 O pz + 53 0.134702 3 O pz 45 -0.083256 2 O d 1 + 68 -0.083256 3 O d 1 17 -0.056834 1 C d 1 + 33 0.056202 2 O pz 56 -0.056202 3 O pz - Vector 20 Occ=0.000000D+00 E= 1.446402D-01 - MO Center= 5.6D-04, -2.3D-03, 3.7D-12, r^2= 9.6D+00 + Vector 20 Occ=0.000000D+00 E= 1.446369D-01 Symmetry=a2 + MO Center= 9.9D-16, -2.0D-17, -2.3D-03, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.314408 2 O pz 59 -1.307860 3 O pz - 22 0.514659 1 C d 1 30 -0.134968 2 O pz - 53 0.134436 3 O pz 20 -0.099479 1 C d -1 - 45 0.081965 2 O d 1 68 0.081522 3 O d 1 - 33 0.056482 2 O pz 17 0.055813 1 C d 1 + 35 1.311094 2 O py 58 -1.311094 3 O py + 19 0.524179 1 C d -2 29 -0.134704 2 O py + 52 0.134704 3 O py 42 0.083259 2 O d -2 + 65 0.083259 3 O d -2 14 0.056838 1 C d -2 + 32 0.056208 2 O py 55 -0.056208 3 O py - Vector 21 Occ=0.000000D+00 E= 1.502593D-01 - MO Center= -3.5D-03, 1.6D-03, 4.3D-13, r^2= 8.7D+00 + Vector 21 Occ=0.000000D+00 E= 1.502318D-01 Symmetry=a1 + MO Center= 2.6D-15, 1.9D-15, 2.1D-03, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.650251 1 C s 27 -2.529315 2 O s - 50 -2.519708 3 O s 3 0.734801 1 C s - 23 0.670273 1 C d 2 21 -0.417006 1 C d 0 - 57 0.400299 3 O px 34 -0.393539 2 O px - 26 -0.335052 2 O s 49 -0.331684 3 O s + 4 3.648606 1 C s 27 -2.523375 2 O s + 50 -2.523375 3 O s 3 0.733960 1 C s + 23 0.722241 1 C d 2 21 -0.416971 1 C d 0 + 34 0.404749 2 O px 57 -0.404749 3 O px + 26 -0.333385 2 O s 49 -0.333385 3 O s - Vector 22 Occ=0.000000D+00 E= 2.028602D-01 - MO Center= 2.4D-04, -3.7D-03, 2.6D-12, r^2= 1.1D+01 + Vector 22 Occ=0.000000D+00 E= 2.028452D-01 Symmetry=b1 + MO Center= -1.0D-14, -1.0D-16, -3.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 2.929601 2 O px 57 2.933103 3 O px - 50 2.188308 3 O s 27 -2.173337 2 O s - 11 -2.106948 1 C px 8 1.082285 1 C px - 35 0.574838 2 O py 58 0.558711 3 O py - 12 -0.407446 1 C py 49 0.271190 3 O s + 34 2.985369 2 O px 57 2.985369 3 O px + 27 2.179879 2 O s 50 -2.179879 3 O s + 11 -2.146109 1 C px 8 1.102075 1 C px + 26 0.269853 2 O s 49 -0.269853 3 O s + 31 0.126546 2 O px 54 0.126546 3 O px - Vector 23 Occ=0.000000D+00 E= 2.186466D-01 - MO Center= -2.4D-03, 7.3D-04, 2.4D-11, r^2= 1.1D+01 + Vector 23 Occ=0.000000D+00 E= 2.185915D-01 Symmetry=b2 + MO Center= 1.0D-14, -3.6D-13, 1.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.715367 1 C pz 36 -2.035145 2 O pz - 59 -2.035551 3 O pz 10 0.444410 1 C pz - 33 0.195795 2 O pz 56 0.196634 3 O pz - 30 0.158309 2 O pz 53 0.158669 3 O pz - 7 0.061955 1 C pz 45 -0.042979 2 O d 1 + 12 2.714974 1 C py 35 -2.035297 2 O py + 58 -2.035297 3 O py 9 0.444460 1 C py + 32 0.196241 2 O py 55 0.196241 3 O py + 29 0.158494 2 O py 52 0.158494 3 O py + 6 0.061972 1 C py 42 -0.043781 2 O d -2 - Vector 24 Occ=0.000000D+00 E= 2.186472D-01 - MO Center= -1.7D-03, -2.4D-03, -2.8D-11, r^2= 1.1D+01 + Vector 24 Occ=0.000000D+00 E= 2.185920D-01 Symmetry=a1 + MO Center= 8.0D-15, 3.6D-13, -1.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.665996 1 C py 35 -1.998165 2 O py - 58 -1.998420 3 O py 11 -0.515452 1 C px - 9 0.436334 1 C py 34 0.386030 2 O px - 57 0.386853 3 O px 55 0.193217 3 O py - 32 0.192096 2 O py 29 0.155647 2 O py + 13 2.714975 1 C pz 36 -2.035268 2 O pz + 59 -2.035268 3 O pz 10 0.444452 1 C pz + 33 0.196248 2 O pz 56 0.196248 3 O pz + 30 0.158496 2 O pz 53 0.158496 3 O pz + 7 0.061959 1 C pz 45 0.043779 2 O d 1 - Vector 25 Occ=0.000000D+00 E= 2.703459D-01 - MO Center= 6.4D-03, 6.0D-03, -1.8D-12, r^2= 1.1D+01 + Vector 25 Occ=0.000000D+00 E= 2.703094D-01 Symmetry=b1 + MO Center= -1.1D-13, -7.3D-16, 4.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 5.301447 2 O s 50 -5.278744 3 O s - 11 -2.595501 1 C px 8 -1.919192 1 C px - 12 -0.501685 1 C py 34 -0.491040 2 O px - 31 -0.486535 2 O px 57 -0.487494 3 O px - 54 -0.483070 3 O px 9 -0.370921 1 C py + 27 5.290223 2 O s 50 -5.290223 3 O s + 11 2.643145 1 C px 8 1.954988 1 C px + 34 0.498673 2 O px 57 0.498673 3 O px + 31 0.493849 2 O px 54 0.493849 3 O px + 25 -0.152705 2 O s 48 0.152705 3 O s - Vector 26 Occ=0.000000D+00 E= 2.827920D-01 - MO Center= -1.7D-04, 6.0D-03, 2.7D-12, r^2= 3.2D+00 + Vector 26 Occ=0.000000D+00 E= 2.827935D-01 Symmetry=a1 + MO Center= 1.1D-14, -2.3D-15, 5.6D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.846263 1 C d 0 23 0.453455 1 C d 2 - 19 0.182088 1 C d -2 + 21 0.846307 1 C d 0 23 0.488563 1 C d 2 - Vector 27 Occ=0.000000D+00 E= 2.827920D-01 - MO Center= -1.7D-04, 6.0D-03, 2.7D-12, r^2= 3.2D+00 + Vector 27 Occ=0.000000D+00 E= 2.827936D-01 Symmetry=b2 + MO Center= 1.2D-14, 3.0D-15, 5.6D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.959453 1 C d -1 22 0.185441 1 C d 1 + 20 0.977204 1 C d -1 - Vector 28 Occ=0.000000D+00 E= 3.249223D-01 - MO Center= -7.7D-03, -5.1D-03, 5.4D-12, r^2= 6.1D+00 + Vector 28 Occ=0.000000D+00 E= 3.248754D-01 Symmetry=a1 + MO Center= 1.3D-13, 1.7D-16, -3.4D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 5.484129 1 C s 4 4.645502 1 C s - 27 -4.522751 2 O s 50 -4.534540 3 O s - 31 0.943415 2 O px 54 -0.947052 3 O px - 34 0.888118 2 O px 57 -0.880304 3 O px - 26 -0.700918 2 O s 49 -0.696911 3 O s + 3 5.483953 1 C s 4 4.645450 1 C s + 27 -4.528603 2 O s 50 -4.528603 3 O s + 31 -0.962750 2 O px 54 0.962750 3 O px + 34 -0.900533 2 O px 57 0.900533 3 O px + 26 -0.698949 2 O s 49 -0.698949 3 O s - Vector 29 Occ=0.000000D+00 E= 5.556650D-01 - MO Center= 3.2D-02, 1.0D-02, 1.2D-11, r^2= 4.0D+00 + Vector 29 Occ=0.000000D+00 E= 5.556702D-01 Symmetry=a1 + MO Center= 4.8D-17, 2.5D-17, 3.9D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 2.393629 1 C py 35 -1.073530 2 O py - 58 -1.018094 3 O py 6 -0.790085 1 C py - 12 0.649770 1 C py 8 -0.461609 1 C px - 32 -0.358903 2 O py 55 -0.298056 3 O py - 42 0.254221 2 O d -2 65 -0.236652 3 O d -2 + 10 2.438269 1 C pz 36 -1.065406 2 O pz + 59 -1.065406 3 O pz 7 -0.805053 1 C pz + 13 0.661729 1 C pz 33 -0.334615 2 O pz + 56 -0.334615 3 O pz 45 0.264571 2 O d 1 + 68 -0.264571 3 O d 1 30 0.028067 2 O pz - Vector 30 Occ=0.000000D+00 E= 5.556683D-01 - MO Center= 3.3D-02, 6.4D-03, -3.1D-11, r^2= 4.0D+00 + Vector 30 Occ=0.000000D+00 E= 5.556733D-01 Symmetry=b2 + MO Center= 1.8D-17, -7.3D-17, 1.2D-04, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.437719 1 C pz 36 -1.093270 2 O pz - 59 -1.037390 3 O pz 7 -0.804721 1 C pz - 13 0.661811 1 C pz 33 -0.364455 2 O pz - 56 -0.304776 3 O pz 45 -0.267919 2 O d 1 - 68 0.251500 3 O d 1 22 -0.071993 1 C d 1 + 9 2.438256 1 C py 35 -1.065450 2 O py + 58 -1.065450 3 O py 6 -0.805069 1 C py + 12 0.661747 1 C py 32 -0.334652 2 O py + 55 -0.334652 3 O py 42 -0.264590 2 O d -2 + 65 0.264590 3 O d -2 29 0.028064 2 O py - Vector 31 Occ=0.000000D+00 E= 5.617677D-01 - MO Center= -3.4D-02, 1.3D-02, -2.5D-11, r^2= 5.1D+00 + Vector 31 Occ=0.000000D+00 E= 5.617602D-01 Symmetry=b1 + MO Center= 9.8D-15, -5.7D-13, 1.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.504511 1 C d -2 55 1.065013 3 O py - 32 -1.049229 2 O py 23 -1.005632 1 C d 2 - 58 0.997992 3 O py 35 -0.939024 2 O py - 65 0.247391 3 O d -2 42 0.233015 2 O d -2 - 29 -0.228358 2 O py 52 0.226824 3 O py + 22 2.699766 1 C d 1 33 -1.077062 2 O pz + 56 1.077062 3 O pz 36 -0.986755 2 O pz + 59 0.986755 3 O pz 45 0.258999 2 O d 1 + 68 0.258999 3 O d 1 30 -0.231880 2 O pz + 53 0.231880 3 O pz 17 0.094159 1 C d 1 - Vector 32 Occ=0.000000D+00 E= 5.617765D-01 - MO Center= -3.2D-02, 3.5D-03, 1.7D-11, r^2= 5.1D+00 + Vector 32 Occ=0.000000D+00 E= 5.617681D-01 Symmetry=a2 + MO Center= 3.9D-16, 5.6D-13, 8.9D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.650073 1 C d 1 56 -1.084079 3 O pz - 33 1.069522 2 O pz 59 -1.011773 3 O pz - 36 0.961203 2 O pz 20 -0.512339 1 C d -1 - 68 0.261482 3 O d 1 45 0.246927 2 O d 1 - 30 0.232760 2 O pz 53 -0.230867 3 O pz + 19 2.700015 1 C d -2 32 1.077132 2 O py + 55 -1.077132 3 O py 35 0.986789 2 O py + 58 -0.986789 3 O py 42 0.259021 2 O d -2 + 65 0.259021 3 O d -2 29 0.231891 2 O py + 52 -0.231891 3 O py 14 0.094168 1 C d -2 - Vector 33 Occ=0.000000D+00 E= 5.839562D-01 - MO Center= -3.3D-03, 3.4D-05, 2.1D-11, r^2= 6.0D+00 + Vector 33 Occ=0.000000D+00 E= 5.839463D-01 Symmetry=a1 + MO Center= 5.9D-13, -1.8D-16, 6.2D-04, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 2.254268 1 C d 2 26 -1.979519 2 O s - 49 -1.974855 3 O s 21 -1.402494 1 C d 0 - 34 -1.129375 2 O px 57 1.133567 3 O px - 19 0.905327 1 C d -2 50 0.856497 3 O s - 27 0.844389 2 O s 3 -0.814773 1 C s + 23 2.429211 1 C d 2 26 -1.977159 2 O s + 49 -1.977159 3 O s 21 -1.402545 1 C d 0 + 34 1.152423 2 O px 57 -1.152423 3 O px + 27 0.850624 2 O s 50 0.850624 3 O s + 3 -0.815093 1 C s 46 0.330429 2 O d 2 - Vector 34 Occ=0.000000D+00 E= 6.346214D-01 - MO Center= 6.6D-03, -8.5D-03, 7.0D-12, r^2= 5.0D+00 + Vector 34 Occ=0.000000D+00 E= 6.346095D-01 Symmetry=b1 + MO Center= -6.5D-13, 3.1D-15, -9.1D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 5.424875 1 C px 27 -4.967752 2 O s - 50 4.963965 3 O s 34 1.996841 2 O px - 57 1.995458 3 O px 26 -1.894784 2 O s - 49 1.902138 3 O s 9 1.048646 1 C py - 54 0.531451 3 O px 31 0.522637 2 O px + 8 5.524914 1 C px 27 4.965156 2 O s + 50 -4.965156 3 O s 34 2.032934 2 O px + 57 2.032934 3 O px 26 1.898249 2 O s + 49 -1.898249 3 O s 31 0.536820 2 O px + 54 0.536820 3 O px 5 -0.387751 1 C px - Vector 35 Occ=0.000000D+00 E= 7.760608D-01 - MO Center= 1.9D-03, -8.2D-03, 1.4D-12, r^2= 2.9D+00 + Vector 35 Occ=0.000000D+00 E= 7.760548D-01 Symmetry=a2 + MO Center= 1.2D-13, 1.9D-15, -8.0D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.710708 2 O d -1 66 -0.709927 3 O d -1 - 45 0.138469 2 O d 1 68 -0.136132 3 O d 1 + 43 0.723462 2 O d -1 66 -0.723462 3 O d -1 - Vector 36 Occ=0.000000D+00 E= 7.760608D-01 - MO Center= 1.9D-03, -8.2D-03, 1.2D-12, r^2= 2.9D+00 + Vector 36 Occ=0.000000D+00 E= 7.760548D-01 Symmetry=b1 + MO Center= 1.0D-13, -1.9D-16, -8.0D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.627045 2 O d 0 67 -0.625995 3 O d 0 - 46 0.335587 2 O d 2 69 -0.335828 3 O d 2 - 42 0.135925 2 O d -2 65 -0.133710 3 O d -2 + 44 0.626554 2 O d 0 67 -0.626554 3 O d 0 + 46 0.361700 2 O d 2 69 -0.361700 3 O d 2 - Vector 37 Occ=0.000000D+00 E= 7.893685D-01 - MO Center= -2.9D-03, 5.5D-03, -1.6D-12, r^2= 4.7D+00 + Vector 37 Occ=0.000000D+00 E= 7.893616D-01 Symmetry=a1 + MO Center= 9.0D-15, 2.3D-17, 5.7D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 8.549724 1 C s 27 -3.764846 2 O s - 50 -3.713376 3 O s 4 3.437287 1 C s - 26 -2.952474 2 O s 49 -2.918906 3 O s - 23 1.780551 1 C d 2 31 1.260750 2 O px - 54 -1.244630 3 O px 21 -1.107722 1 C d 0 + 3 8.549439 1 C s 27 -3.738958 2 O s + 50 -3.738958 3 O s 4 3.437093 1 C s + 26 -2.935516 2 O s 49 -2.935516 3 O s + 23 1.918622 1 C d 2 31 -1.275948 2 O px + 54 1.275948 3 O px 21 -1.107746 1 C d 0 - Vector 38 Occ=0.000000D+00 E= 8.344113D-01 - MO Center= 8.4D-03, 1.5D-03, 5.1D-13, r^2= 2.8D+00 + Vector 38 Occ=0.000000D+00 E= 8.343087D-01 Symmetry=b1 + MO Center= 6.8D-14, 2.5D-16, -6.6D-05, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 4.379602 1 C px 50 3.502337 3 O s - 27 -3.471296 2 O s 49 1.941834 3 O s - 26 -1.921035 2 O s 54 1.041058 3 O px - 31 1.029937 2 O px 11 0.967431 1 C px - 5 0.928869 1 C px 9 0.846618 1 C py + 8 4.460711 1 C px 27 3.486732 2 O s + 50 -3.486732 3 O s 26 1.931416 2 O s + 49 -1.931416 3 O s 31 1.054696 2 O px + 54 1.054696 3 O px 11 0.985192 1 C px + 5 0.946185 1 C px 34 0.408602 2 O px - Vector 39 Occ=0.000000D+00 E= 8.884042D-01 - MO Center= 3.4D-04, -1.1D-03, -4.2D-13, r^2= 3.8D+00 + Vector 39 Occ=0.000000D+00 E= 8.883877D-01 Symmetry=a2 + MO Center= 2.2D-13, 1.4D-16, -1.1D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.803407 2 O d 1 68 0.803888 3 O d 1 - 36 0.492417 2 O pz 59 -0.491946 3 O pz - 22 0.414066 1 C d 1 43 -0.155277 2 O d -1 - 66 -0.155446 3 O d -1 30 0.084998 2 O pz - 53 -0.084079 3 O pz 20 -0.080024 1 C d -1 + 42 0.818525 2 O d -2 65 0.818525 3 O d -2 + 35 0.492238 2 O py 58 -0.492238 3 O py + 19 0.421941 1 C d -2 29 0.084553 2 O py + 52 -0.084553 3 O py 14 -0.039248 1 C d -2 - Vector 40 Occ=0.000000D+00 E= 8.884949D-01 - MO Center= 2.8D-04, -7.6D-04, -7.8D-14, r^2= 3.8D+00 + Vector 40 Occ=0.000000D+00 E= 8.884688D-01 Symmetry=b1 + MO Center= 2.1D-13, 1.6D-16, -7.6D-04, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.763843 2 O d -2 65 0.754217 3 O d -2 - 58 0.485276 3 O py 35 -0.480444 2 O py - 19 0.390217 1 C d -2 69 -0.317308 3 O d 2 - 46 -0.291983 2 O d 2 8 0.186510 1 C px - 23 -0.156908 1 C d 2 27 -0.148703 2 O s + 45 0.817951 2 O d 1 68 0.817951 3 O d 1 + 36 -0.491876 2 O pz 59 0.491876 3 O pz + 22 0.420916 1 C d 1 8 -0.179144 1 C px + 27 -0.140551 2 O s 50 0.140551 3 O s + 30 -0.084587 2 O pz 53 0.084587 3 O pz - Vector 41 Occ=0.000000D+00 E= 9.785803D-01 - MO Center= -1.9D-03, 2.6D-03, -1.9D-12, r^2= 3.2D+00 + Vector 41 Occ=0.000000D+00 E= 9.785760D-01 Symmetry=b2 + MO Center= -1.2D-13, -1.1D-15, 2.7D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.912074 1 C d -1 43 -0.840816 2 O d -1 - 66 -0.839889 3 O d -1 15 -0.203354 1 C d -1 - 22 0.176284 1 C d 1 68 -0.165999 3 O d 1 - 45 -0.158919 2 O d 1 17 -0.039309 1 C d 1 + 20 0.928906 1 C d -1 43 -0.855910 2 O d -1 + 66 -0.855910 3 O d -1 15 -0.207092 1 C d -1 - Vector 42 Occ=0.000000D+00 E= 9.785804D-01 - MO Center= -1.9D-03, 2.6D-03, -1.9D-12, r^2= 3.2D+00 + Vector 42 Occ=0.000000D+00 E= 9.785760D-01 Symmetry=a1 + MO Center= -1.1D-13, -4.9D-16, 2.7D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.804518 1 C d 0 44 -0.741063 2 O d 0 - 67 -0.741438 3 O d 0 23 0.430990 1 C d 2 - 46 -0.398333 2 O d 2 69 -0.395878 3 O d 2 - 16 -0.179371 1 C d 0 19 0.173067 1 C d -2 - 65 -0.162847 3 O d -2 42 -0.156153 2 O d -2 + 21 0.804437 1 C d 0 44 -0.741231 2 O d 0 + 67 -0.741231 3 O d 0 23 0.464485 1 C d 2 + 46 -0.427969 2 O d 2 69 -0.427969 3 O d 2 + 16 -0.179347 1 C d 0 18 -0.103546 1 C d 2 - Vector 43 Occ=0.000000D+00 E= 1.059238D+00 - MO Center= -2.0D-03, -3.6D-03, -2.4D-11, r^2= 4.5D+00 + Vector 43 Occ=0.000000D+00 E= 1.059222D+00 Symmetry=b2 + MO Center= -2.1D-13, 7.5D-14, -3.0D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.070642 1 C pz 36 -1.045260 2 O pz - 59 -1.046059 3 O pz 45 -0.664354 2 O d 1 - 68 0.664315 3 O d 1 10 0.635498 1 C pz - 33 0.548822 2 O pz 56 0.547223 3 O pz - 30 -0.478298 2 O pz 53 -0.478782 3 O pz + 12 1.070553 1 C py 35 -1.045619 2 O py + 58 -1.045619 3 O py 42 -0.676652 2 O d -2 + 65 0.676652 3 O d -2 9 0.635531 1 C py + 32 0.548006 2 O py 55 0.548006 3 O py + 29 -0.478524 2 O py 52 -0.478524 3 O py - Vector 44 Occ=0.000000D+00 E= 1.059240D+00 - MO Center= -1.2D-03, -7.7D-03, 2.7D-11, r^2= 4.5D+00 + Vector 44 Occ=0.000000D+00 E= 1.059224D+00 Symmetry=a1 + MO Center= -2.1D-13, -7.4D-14, -7.0D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.051157 1 C py 35 -1.026619 2 O py - 58 -1.026596 3 O py 42 0.629744 2 O d -2 - 9 0.623983 1 C py 65 -0.625999 3 O d -2 - 32 0.537895 2 O py 55 0.538258 3 O py - 29 -0.469895 2 O py 52 -0.469755 3 O py + 13 1.070532 1 C pz 36 -1.045578 2 O pz + 59 -1.045578 3 O pz 45 0.676640 2 O d 1 + 68 -0.676640 3 O d 1 10 0.635569 1 C pz + 33 0.548020 2 O pz 56 0.548020 3 O pz + 30 -0.478508 2 O pz 53 -0.478508 3 O pz - Vector 45 Occ=0.000000D+00 E= 1.100385D+00 - MO Center= -3.3D-03, -3.0D-03, 2.0D-12, r^2= 4.8D+00 + Vector 45 Occ=0.000000D+00 E= 1.100379D+00 Symmetry=a1 + MO Center= -4.0D-14, 9.2D-16, -2.2D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 8.575168 1 C s 27 -3.770774 2 O s - 50 -3.771368 3 O s 4 3.017482 1 C s - 31 2.360638 2 O px 54 -2.358503 3 O px - 26 -2.187923 2 O s 49 -2.186266 3 O s - 18 0.637497 1 C d 2 34 0.515775 2 O px + 3 8.574824 1 C s 27 -3.770944 2 O s + 50 -3.770944 3 O s 4 3.017384 1 C s + 31 -2.403236 2 O px 54 2.403236 3 O px + 26 -2.186963 2 O s 49 -2.186963 3 O s + 18 0.686996 1 C d 2 34 -0.524705 2 O px - Vector 46 Occ=0.000000D+00 E= 1.251012D+00 - MO Center= -8.6D-04, -1.9D-03, 2.9D-13, r^2= 4.5D+00 + Vector 46 Occ=0.000000D+00 E= 1.250971D+00 Symmetry=b1 + MO Center= 5.7D-14, 2.4D-16, -1.6D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 3.487896 1 C px 27 -3.321712 2 O s - 50 3.316621 3 O s 11 1.376655 1 C px - 31 1.228601 2 O px 54 1.226070 3 O px - 26 -0.914173 2 O s 49 0.913902 3 O s - 28 -0.686392 2 O px 51 -0.685175 3 O px + 8 3.553043 1 C px 27 3.319362 2 O s + 50 -3.319362 3 O s 11 1.402208 1 C px + 31 1.250179 2 O px 54 1.250179 3 O px + 26 0.914264 2 O s 49 -0.914264 3 O s + 28 -0.698420 2 O px 51 -0.698420 3 O px - Vector 47 Occ=0.000000D+00 E= 1.380531D+00 - MO Center= 7.6D-04, 2.8D-03, 3.6D-13, r^2= 1.5D+00 + Vector 47 Occ=0.000000D+00 E= 1.380520D+00 Symmetry=a1 + MO Center= -4.3D-15, 8.0D-17, 2.4D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.005535 1 C d 0 18 0.538766 1 C d 2 - 44 -0.307446 2 O d 0 67 -0.306239 3 O d 0 - 21 -0.238553 1 C d 0 14 0.216319 1 C d -2 - 69 -0.167440 3 O d 2 46 -0.161388 2 O d 2 - 23 -0.128069 1 C d 2 42 -0.074488 2 O d -2 + 16 1.005561 1 C d 0 18 0.580539 1 C d 2 + 44 -0.306802 2 O d 0 67 -0.306802 3 O d 0 + 21 -0.238761 1 C d 0 46 -0.177116 2 O d 2 + 69 -0.177116 3 O d 2 23 -0.137683 1 C d 2 - Vector 48 Occ=0.000000D+00 E= 1.380531D+00 - MO Center= 7.6D-04, 2.8D-03, 3.4D-13, r^2= 1.5D+00 + Vector 48 Occ=0.000000D+00 E= 1.380520D+00 Symmetry=b2 + MO Center= -4.4D-15, 1.6D-16, 2.4D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.140011 1 C d -1 66 -0.348904 3 O d -1 - 43 -0.346860 2 O d -1 20 -0.270588 1 C d -1 - 17 0.220314 1 C d 1 45 -0.076192 2 O d 1 - 68 -0.058278 3 O d 1 22 -0.052058 1 C d 1 + 15 1.161111 1 C d -1 43 -0.354256 2 O d -1 + 66 -0.354256 3 O d -1 20 -0.275615 1 C d -1 - Vector 49 Occ=0.000000D+00 E= 1.462037D+00 - MO Center= -1.5D-02, 8.4D-03, -8.7D-12, r^2= 2.6D+00 + Vector 49 Occ=0.000000D+00 E= 1.462009D+00 Symmetry=b1 + MO Center= 6.3D-15, 4.4D-14, 1.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.076863 1 C d -2 55 1.870882 3 O py - 32 -1.840760 2 O py 23 -0.834240 1 C d 2 - 52 -0.699393 3 O py 29 0.688796 2 O py - 54 -0.374007 3 O px 58 0.348185 3 O py - 31 0.343834 2 O px 35 -0.343877 2 O py + 22 2.238248 1 C d 1 33 -1.890249 2 O pz + 56 1.890249 3 O pz 30 0.706997 2 O pz + 53 -0.706997 3 O pz 36 -0.352437 2 O pz + 59 0.352437 3 O pz 17 -0.277005 1 C d 1 + 45 0.271594 2 O d 1 68 0.271594 3 O d 1 - Vector 50 Occ=0.000000D+00 E= 1.462051D+00 - MO Center= -1.4D-02, 8.2D-04, 8.2D-12, r^2= 2.6D+00 + Vector 50 Occ=0.000000D+00 E= 1.462021D+00 Symmetry=a2 + MO Center= 2.2D-14, -4.4D-14, 3.3D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.197661 1 C d 1 56 -1.907964 3 O pz - 33 1.872627 2 O pz 53 0.713582 3 O pz - 30 -0.700391 2 O pz 20 -0.424805 1 C d -1 - 36 0.351692 2 O pz 59 -0.353297 3 O pz - 68 0.280064 3 O d 1 17 -0.271990 1 C d 1 + 19 2.238420 1 C d -2 32 1.890326 2 O py + 55 -1.890326 3 O py 29 -0.707033 2 O py + 52 0.707033 3 O py 35 0.352474 2 O py + 58 -0.352474 3 O py 14 -0.277092 1 C d -2 + 42 0.271577 2 O d -2 65 0.271577 3 O d -2 - Vector 51 Occ=0.000000D+00 E= 1.487011D+00 - MO Center= 1.5D-02, 2.5D-03, 3.1D-12, r^2= 2.3D+00 + Vector 51 Occ=0.000000D+00 E= 1.486961D+00 Symmetry=b2 + MO Center= -2.8D-14, 4.8D-14, -4.7D-04, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.901959 1 C pz 33 -1.415537 2 O pz - 56 -1.354748 3 O pz 45 -0.983222 2 O d 1 - 68 0.972636 3 O d 1 7 0.815223 1 C pz - 30 0.506462 2 O pz 53 0.486493 3 O pz - 43 0.194126 2 O d -1 66 -0.183823 3 O d -1 + 9 1.901829 1 C py 32 -1.385152 2 O py + 55 -1.385152 3 O py 42 -0.996051 2 O d -2 + 65 0.996051 3 O d -2 6 0.815169 1 C py + 29 0.496547 2 O py 52 0.496547 3 O py + 35 -0.167577 2 O py 58 -0.167577 3 O py - Vector 52 Occ=0.000000D+00 E= 1.487017D+00 - MO Center= 1.6D-02, 5.5D-04, -1.3D-12, r^2= 2.3D+00 + Vector 52 Occ=0.000000D+00 E= 1.486966D+00 Symmetry=a1 + MO Center= -1.6D-14, -4.8D-14, -2.3D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.867558 1 C py 32 -1.391981 2 O py - 55 -1.328100 3 O py 42 0.930349 2 O d -2 - 65 -0.918332 3 O d -2 6 0.800361 1 C py - 29 0.497596 2 O py 52 0.477359 3 O py - 46 -0.372560 2 O d 2 69 0.369366 3 O d 2 + 10 1.901907 1 C pz 33 -1.385173 2 O pz + 56 -1.385173 3 O pz 45 0.996034 2 O d 1 + 68 -0.996034 3 O d 1 7 0.815152 1 C pz + 30 0.496552 2 O pz 53 0.496552 3 O pz + 36 -0.167578 2 O pz 59 -0.167578 3 O pz - Vector 53 Occ=0.000000D+00 E= 1.641280D+00 - MO Center= -3.5D-03, -4.7D-03, 5.1D-13, r^2= 2.9D+00 + Vector 53 Occ=0.000000D+00 E= 1.641241D+00 Symmetry=b1 + MO Center= -7.9D-15, 2.1D-18, -3.7D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 2.180673 1 C px 5 -1.288583 1 C px - 31 -1.189142 2 O px 54 -1.195000 3 O px - 26 -1.121310 2 O s 49 1.117683 3 O s - 46 1.073769 2 O d 2 69 -1.075425 3 O d 2 - 44 -0.667334 2 O d 0 67 0.669893 3 O d 0 + 8 2.220506 1 C px 5 -1.312396 1 C px + 31 -1.214006 2 O px 54 -1.214006 3 O px + 46 -1.157923 2 O d 2 69 1.157923 3 O d 2 + 26 1.119475 2 O s 49 -1.119475 3 O s + 44 0.668492 2 O d 0 67 -0.668492 3 O d 0 - Vector 54 Occ=0.000000D+00 E= 2.022453D+00 - MO Center= -7.3D-04, 1.8D-03, 1.9D-12, r^2= 2.5D+00 + Vector 54 Occ=0.000000D+00 E= 2.022458D+00 Symmetry=a2 + MO Center= -1.6D-15, 9.3D-15, 1.8D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.350821 2 O pz 56 -2.343907 3 O pz - 22 2.088970 1 C d 1 17 1.901504 1 C d 1 - 45 1.392785 2 O d 1 68 1.387835 3 O d 1 - 36 0.504356 2 O pz 59 -0.498987 3 O pz - 20 -0.403788 1 C d -1 15 -0.367561 1 C d -1 + 32 2.347326 2 O py 55 -2.347326 3 O py + 19 2.127703 1 C d -2 14 1.936611 1 C d -2 + 42 1.416039 2 O d -2 65 1.416039 3 O d -2 + 35 0.501651 2 O py 58 -0.501651 3 O py + 29 -0.155375 2 O py 52 0.155375 3 O py - Vector 55 Occ=0.000000D+00 E= 2.022474D+00 - MO Center= -2.5D-04, -7.0D-04, -1.3D-12, r^2= 2.5D+00 + Vector 55 Occ=0.000000D+00 E= 2.022477D+00 Symmetry=b1 + MO Center= 7.7D-16, -9.4D-15, -6.1D-04, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.309659 2 O py 55 -2.299560 3 O py - 19 -1.974472 1 C d -2 14 -1.797148 1 C d -2 - 42 -1.317229 2 O d -2 65 -1.310745 3 O d -2 - 23 0.792923 1 C d 2 18 0.721725 1 C d 2 - 69 0.533737 3 O d 2 46 0.521625 2 O d 2 + 33 2.347240 2 O pz 56 -2.347240 3 O pz + 22 -2.127793 1 C d 1 17 -1.936567 1 C d 1 + 45 -1.415985 2 O d 1 68 -1.415985 3 O d 1 + 36 0.501642 2 O pz 59 -0.501642 3 O pz + 30 -0.155391 2 O pz 53 0.155391 3 O pz - Vector 56 Occ=0.000000D+00 E= 2.337238D+00 - MO Center= 4.4D-03, 3.9D-03, 4.9D-14, r^2= 3.1D+00 + Vector 56 Occ=0.000000D+00 E= 2.337125D+00 Symmetry=a1 + MO Center= -9.9D-14, -2.2D-16, 2.8D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 3.267842 2 O s 49 3.237680 3 O s - 2 3.153569 1 C s 23 -2.563068 1 C d 2 - 3 -2.447109 1 C s 1 1.679011 1 C s - 21 1.594633 1 C d 0 25 -1.078700 2 O s - 48 -1.067544 3 O s 31 1.034989 2 O px + 26 3.248800 2 O s 49 3.248800 3 O s + 2 3.154119 1 C s 23 -2.760841 1 C d 2 + 3 -2.440067 1 C s 1 1.679254 1 C s + 21 1.593980 1 C d 0 25 -1.072476 2 O s + 48 -1.072476 3 O s 31 -1.054104 2 O px - Vector 57 Occ=0.000000D+00 E= 2.452143D+00 - MO Center= 6.5D-02, 1.1D-02, 5.3D-13, r^2= 2.7D+00 + Vector 57 Occ=0.000000D+00 E= 2.452243D+00 Symmetry=b1 + MO Center= -6.8D-13, -1.4D-16, -1.4D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 5.847920 1 C px 26 -5.101319 2 O s - 49 4.490463 3 O s 27 -3.797485 2 O s - 50 3.519981 3 O s 31 2.008636 2 O px - 54 1.787924 3 O px 25 1.620294 2 O s - 48 -1.539165 3 O s 34 1.214801 2 O px + 8 5.964028 1 C px 26 4.801972 2 O s + 49 -4.801972 3 O s 27 3.663323 2 O s + 50 -3.663323 3 O s 31 1.936087 2 O px + 54 1.936087 3 O px 25 -1.582004 2 O s + 48 1.582004 3 O s 34 1.217074 2 O px - Vector 58 Occ=0.000000D+00 E= 2.480395D+00 - MO Center= -6.8D-02, -1.2D-02, -2.0D-14, r^2= 2.5D+00 + Vector 58 Occ=0.000000D+00 E= 2.480272D+00 Symmetry=a1 + MO Center= 8.0D-13, -7.4D-18, 1.5D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 10.641456 1 C s 49 -6.289695 3 O s - 26 -5.800040 2 O s 50 -2.856359 3 O s - 27 -2.478736 2 O s 54 -2.261942 3 O px - 4 2.176441 1 C s 31 2.066241 2 O px - 23 1.750827 1 C d 2 18 1.504294 1 C d 2 + 3 10.656537 1 C s 26 -6.054278 2 O s + 49 -6.054278 3 O s 27 -2.670683 2 O s + 50 -2.670683 3 O s 31 -2.206415 2 O px + 54 2.206415 3 O px 4 2.179294 1 C s + 23 1.890754 1 C d 2 18 1.622800 1 C d 2 - Vector 59 Occ=0.000000D+00 E= 3.137856D+00 - MO Center= 6.1D-03, -5.4D-04, 9.6D-14, r^2= 2.0D+00 + Vector 59 Occ=0.000000D+00 E= 3.137856D+00 Symmetry=b1 + MO Center= 3.7D-13, -8.2D-17, -1.6D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.719626 2 O d 0 62 -0.715572 3 O d 0 - 41 0.386312 2 O d 2 64 -0.382584 3 O d 2 - 44 -0.380452 2 O d 0 67 0.377510 3 O d 0 - 46 -0.203484 2 O d 2 69 0.202558 3 O d 2 - 60 -0.155941 3 O d -2 37 0.152941 2 O d -2 + 39 0.717604 2 O d 0 62 -0.717604 3 O d 0 + 41 0.414306 2 O d 2 64 -0.414306 3 O d 2 + 44 -0.378968 2 O d 0 67 0.378968 3 O d 0 + 46 -0.218805 2 O d 2 69 0.218805 3 O d 2 - Vector 60 Occ=0.000000D+00 E= 3.137856D+00 - MO Center= 6.1D-03, -5.4D-04, 9.7D-14, r^2= 2.0D+00 + Vector 60 Occ=0.000000D+00 E= 3.137856D+00 Symmetry=a2 + MO Center= 3.8D-13, -3.5D-17, -1.6D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.816241 2 O d -1 61 -0.810852 3 O d -1 - 43 -0.431147 2 O d -1 66 0.428143 3 O d -1 - 63 -0.158905 3 O d 1 40 0.155696 2 O d 1 - 45 -0.084272 2 O d 1 68 0.081902 3 O d 1 + 38 0.828616 2 O d -1 61 -0.828616 3 O d -1 + 43 -0.437599 2 O d -1 66 0.437599 3 O d -1 - Vector 61 Occ=0.000000D+00 E= 3.232574D+00 - MO Center= -2.1D-03, -4.0D-03, -3.7D-13, r^2= 2.3D+00 + Vector 61 Occ=0.000000D+00 E= 3.232598D+00 Symmetry=a1 + MO Center= 1.3D-13, 8.6D-15, -3.4D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.113877 1 C py 37 -0.811384 2 O d -2 - 60 0.797099 3 O d -2 42 0.712742 2 O d -2 - 65 -0.682757 3 O d -2 35 -0.460154 2 O py - 58 -0.454889 3 O py 32 -0.352936 2 O py - 12 0.349269 1 C py 64 -0.342085 3 O d 2 + 10 1.134412 1 C pz 40 -0.866736 2 O d 1 + 63 0.866736 3 O d 1 45 0.751968 2 O d 1 + 68 -0.751968 3 O d 1 36 -0.465975 2 O pz + 59 -0.465975 3 O pz 13 0.355702 1 C pz + 33 -0.348122 2 O pz 56 -0.348122 3 O pz - Vector 62 Occ=0.000000D+00 E= 3.232646D+00 - MO Center= -2.4D-03, -2.2D-03, 7.5D-13, r^2= 2.3D+00 + Vector 62 Occ=0.000000D+00 E= 3.232663D+00 Symmetry=b2 + MO Center= 1.2D-13, -8.8D-15, -1.6D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.134318 1 C pz 40 0.855031 2 O d 1 - 63 -0.847524 3 O d 1 45 -0.739304 2 O d 1 - 68 0.737896 3 O d 1 36 -0.465437 2 O pz - 59 -0.466767 3 O pz 13 0.355773 1 C pz - 56 -0.351721 3 O pz 33 -0.344692 2 O pz + 9 1.134311 1 C py 37 0.867087 2 O d -2 + 60 -0.867087 3 O d -2 42 -0.752334 2 O d -2 + 65 0.752334 3 O d -2 35 -0.466085 2 O py + 58 -0.466085 3 O py 12 0.355748 1 C py + 32 -0.348219 2 O py 55 -0.348219 3 O py - Vector 63 Occ=0.000000D+00 E= 3.253192D+00 - MO Center= -6.4D-03, -1.8D-03, -2.9D-14, r^2= 2.1D+00 + Vector 63 Occ=0.000000D+00 E= 3.253183D+00 Symmetry=a1 + MO Center= -3.7D-13, 1.3D-16, -5.5D-04, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.739093 3 O d 0 39 0.735256 2 O d 0 - 44 -0.499904 2 O d 0 67 -0.501598 3 O d 0 - 41 0.402132 2 O d 2 64 0.387245 3 O d 2 - 21 0.309670 1 C d 0 46 -0.273816 2 O d 2 - 69 -0.259935 3 O d 2 60 0.180033 3 O d -2 + 39 0.736975 2 O d 0 62 0.736975 3 O d 0 + 44 -0.499528 2 O d 0 67 -0.499528 3 O d 0 + 41 0.425740 2 O d 2 64 0.425740 3 O d 2 + 21 0.310290 1 C d 0 46 -0.289752 2 O d 2 + 69 -0.289752 3 O d 2 23 0.178446 1 C d 2 - Vector 64 Occ=0.000000D+00 E= 3.253192D+00 - MO Center= -6.4D-03, -1.8D-03, -1.9D-14, r^2= 2.1D+00 + Vector 64 Occ=0.000000D+00 E= 3.253183D+00 Symmetry=b2 + MO Center= -3.8D-13, 2.8D-16, -5.4D-04, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.837763 2 O d -1 61 0.833449 3 O d -1 - 43 -0.569784 2 O d -1 66 -0.564143 3 O d -1 - 20 0.351473 1 C d -1 63 0.184370 3 O d 1 - 40 0.138693 2 O d 1 68 -0.129401 3 O d 1 - 45 -0.089876 2 O d 1 22 0.067863 1 C d 1 + 38 0.851107 2 O d -1 61 0.851107 3 O d -1 + 43 -0.577479 2 O d -1 66 -0.577479 3 O d -1 + 20 0.357942 1 C d -1 15 -0.052886 1 C d -1 + 9 -0.027768 1 C py - Vector 65 Occ=0.000000D+00 E= 3.319410D+00 - MO Center= -8.1D-05, 2.3D-03, 1.2D-13, r^2= 2.0D+00 + Vector 65 Occ=0.000000D+00 E= 3.319028D+00 Symmetry=a1 + MO Center= -5.4D-14, -1.3D-16, 2.2D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 4.513639 1 C s 2 3.865093 1 C s - 31 2.849567 2 O px 54 -2.837397 3 O px - 26 -2.673992 2 O s 49 -2.675849 3 O s - 1 2.174374 1 C s 27 -1.910498 2 O s - 50 -1.910458 3 O s 25 1.383603 2 O s + 3 4.513938 1 C s 2 3.864562 1 C s + 31 -2.895988 2 O px 54 2.895988 3 O px + 26 -2.675194 2 O s 49 -2.675194 3 O s + 1 2.174031 1 C s 27 -1.910401 2 O s + 50 -1.910401 3 O s 25 1.383219 2 O s - Vector 66 Occ=0.000000D+00 E= 3.528508D+00 - MO Center= 9.1D-04, 3.6D-05, -2.1D-13, r^2= 1.9D+00 + Vector 66 Occ=0.000000D+00 E= 3.528417D+00 Symmetry=b1 + MO Center= -1.4D-13, 3.3D-15, -1.3D-04, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.851167 1 C d -2 37 0.822826 2 O d -2 - 60 0.820822 3 O d -2 32 -0.455305 2 O py - 55 0.456943 3 O py 18 -0.342070 1 C d 2 - 41 -0.329672 2 O d 2 64 -0.330237 3 O d 2 - 19 0.113873 1 C d -2 42 -0.112583 2 O d -2 + 17 0.917104 1 C d 1 40 0.885568 2 O d 1 + 63 0.885568 3 O d 1 33 -0.464373 2 O pz + 56 0.464373 3 O pz 22 0.122573 1 C d 1 + 45 -0.120825 2 O d 1 68 -0.120825 3 O d 1 + 36 0.112966 2 O pz 59 -0.112966 3 O pz - Vector 67 Occ=0.000000D+00 E= 3.528521D+00 - MO Center= 8.8D-04, 2.3D-04, 3.1D-13, r^2= 1.9D+00 + Vector 67 Occ=0.000000D+00 E= 3.528429D+00 Symmetry=a2 + MO Center= -1.3D-13, -3.2D-15, 5.3D-05, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.900738 1 C d 1 40 0.870758 2 O d 1 - 63 0.868260 3 O d 1 33 0.465818 2 O pz - 56 -0.463490 3 O pz 15 -0.174102 1 C d -1 - 61 -0.170168 3 O d -1 38 -0.165961 2 O d -1 - 22 0.120630 1 C d 1 68 -0.118876 3 O d 1 + 14 0.917174 1 C d -2 37 0.885582 2 O d -2 + 60 0.885582 3 O d -2 32 0.464398 2 O py + 55 -0.464398 3 O py 19 0.122630 1 C d -2 + 42 -0.120818 2 O d -2 65 -0.120818 3 O d -2 + 35 -0.112964 2 O py 58 0.112964 3 O py - Vector 68 Occ=0.000000D+00 E= 3.656140D+00 - MO Center= -2.6D-03, -3.5D-03, 7.5D-14, r^2= 2.5D+00 + Vector 68 Occ=0.000000D+00 E= 3.656154D+00 Symmetry=a1 + MO Center= 1.5D-14, 3.1D-17, -2.8D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 6.631093 1 C s 26 -3.856696 2 O s - 49 -3.858404 3 O s 27 -1.565706 2 O s - 50 -1.565280 3 O s 18 1.520223 1 C d 2 - 31 1.396491 2 O px 54 -1.398658 3 O px - 4 1.325990 1 C s 23 1.113677 1 C d 2 + 3 6.630974 1 C s 26 -3.857619 2 O s + 49 -3.857619 3 O s 18 1.638212 1 C d 2 + 27 -1.565380 2 O s 50 -1.565380 3 O s + 31 -1.423393 2 O px 54 1.423393 3 O px + 4 1.325953 1 C s 23 1.200419 1 C d 2 - Vector 69 Occ=0.000000D+00 E= 3.775218D+00 - MO Center= 6.6D-03, 6.9D-04, 3.0D-14, r^2= 2.2D+00 + Vector 69 Occ=0.000000D+00 E= 3.775085D+00 Symmetry=b1 + MO Center= -4.0D-14, 3.5D-18, -5.4D-04, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 3.543888 1 C px 26 -2.888687 2 O s - 49 2.859833 3 O s 27 -1.987643 2 O s - 50 1.963064 3 O s 5 1.199712 1 C px - 31 1.202428 2 O px 54 1.170783 3 O px - 41 -0.714063 2 O d 2 64 0.711835 3 O d 2 + 8 3.609183 1 C px 26 2.873939 2 O s + 49 -2.873939 3 O s 27 1.975014 2 O s + 50 -1.975014 3 O s 5 1.221705 1 C px + 31 1.208475 2 O px 54 1.208475 3 O px + 41 0.768286 2 O d 2 64 -0.768286 3 O d 2 center of mass -------------- - x = 0.00000005 y = 0.00000051 z = 0.00000000 + x = 0.00000000 y = 0.00000000 z = 0.00000046 moments of inertia (a.u.) ------------------ - 5.606255989951 -28.999845942380 0.000000000000 - -28.999845942380 150.023796617295 0.000000000000 - 0.000000000000 0.000000000000 155.630052607247 + 0.000464617944 0.000000000000 0.000000000000 + 0.000000000000 155.643348162500 0.000000000000 + 0.000000000000 0.000000000000 155.642883544556 Multipole analysis of the density --------------------------------- @@ -1267,19 +1370,19 @@ task dft optimize - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -11.000000 -11.000000 22.000000 - 1 1 0 0 0.004920 0.002460 0.002460 0.000000 - 1 0 1 0 0.004935 0.002468 0.002468 -0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 0.003700 0.001850 0.001850 0.000000 - 2 2 0 0 -14.356554 -44.696162 -44.696162 75.035769 - 2 1 1 0 -0.630534 -7.567536 -7.567536 14.504537 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -11.216334 -7.010177 -7.010177 2.804020 + 2 2 0 0 -14.478654 -46.162430 -46.162430 77.846207 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -11.094703 -5.547351 -5.547351 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -11.094502 -5.547251 -5.547251 0.000000 + 2 0 0 2 -11.094662 -5.547447 -5.547447 0.000232 - Task times cpu: 7.0s wall: 5.9s + Task times cpu: 5.1s wall: 6.3s NWChem Input Module @@ -1301,6 +1404,15 @@ task dft optimize O aug-cc-pvdz 9 23 4s3p2d + Symmetry analysis of basis + -------------------------- + + a1 27 + a2 0 + b1 6 + b2 6 + e 30 + Caching 1-el integrals General Information @@ -1313,7 +1425,7 @@ task dft optimize Beta electrons : 11 Charge : 0 Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off + Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 69 @@ -1376,738 +1488,750 @@ task dft optimize Non-variational initial energy ------------------------------ - Total energy = -184.449799 - 1-e energy = -370.210895 - 2-e energy = 125.269997 - HOMO = -0.372622 - LUMO = 0.057588 + Total energy = -184.449647 + 1-e energy = -370.208914 + 2-e energy = 125.269289 + HOMO = -0.372587 + LUMO = 0.057568 - Time after variat. SCF: 6.2 - Time prior to 1st pass: 6.2 + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 5 e + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 a1 + 6 a1 7 e 8 e 9 a1 10 e + 11 e 12 e 13 e 14 a1 15 a1 + 16 e 17 e 18 a1 19 e 20 e + 21 a1 + + Time after variat. SCF: 7.6 + Time prior to 1st pass: 7.6 Grid_pts file = ./xdm1.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 270062 + Max. records in memory = 13 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.99 12994104 - Stack Space remaining (MW): 13.11 13106692 + Heap Space remaining (MW): 125.12 125124396 + Stack Space remaining (MW): 208.70 208704036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -184.5784645288 -2.45D+02 3.06D-02 1.17D+00 8.8 - d= 0,ls=0.0,diis 2 -184.3980347877 1.80D-01 1.77D-02 3.29D+00 9.3 - d= 0,ls=0.0,diis 3 -184.6885577240 -2.91D-01 2.57D-03 4.70D-02 9.8 - d= 0,ls=0.0,diis 4 -184.6920299181 -3.47D-03 1.06D-03 8.08D-03 10.2 - d= 0,ls=0.0,diis 5 -184.6917416836 2.88D-04 8.59D-04 9.99D-03 10.7 + d= 0,ls=0.0,diis 1 -184.5784577644 -2.45D+02 3.06D-02 1.17D+00 8.6 + d= 0,ls=0.0,diis 2 -184.3980186752 1.80D-01 1.77D-02 3.29D+00 9.2 + d= 0,ls=0.0,diis 3 -184.6885620039 -2.91D-01 2.57D-03 4.70D-02 10.0 + d= 0,ls=0.0,diis 4 -184.6920510801 -3.49D-03 1.04D-03 7.87D-03 10.7 + d= 0,ls=0.0,diis 5 -184.6917789051 2.72D-04 8.43D-04 9.65D-03 11.5 Resetting Diis - d= 0,ls=0.0,diis 6 -184.6927923178 -1.05D-03 4.81D-05 4.82D-06 11.3 - d= 0,ls=0.0,diis 7 -184.6927928262 -5.08D-07 1.48D-05 1.20D-07 11.9 - d= 0,ls=0.0,diis 8 -184.6927928036 2.26D-08 6.58D-06 3.58D-07 12.3 + d= 0,ls=0.0,diis 6 -184.6927932311 -1.01D-03 4.86D-05 4.89D-06 12.6 + d= 0,ls=0.0,diis 7 -184.6927937480 -5.17D-07 1.51D-05 1.21D-07 13.2 + d= 0,ls=0.0,diis 8 -184.6927937248 2.32D-08 6.62D-06 3.65D-07 14.3 - Total DFT energy = -184.692792803603 - One electron energy = -370.265247388097 - Coulomb energy = 147.337290220593 - Exchange-Corr. energy = -22.255934530814 - Nuclear repulsion energy = 60.491098894714 + Total DFT energy = -184.692793724793 + One electron energy = -370.263031523438 + Coulomb energy = 147.336116311612 + Exchange-Corr. energy = -22.255856578767 + Nuclear repulsion energy = 60.489978065800 - Numeric. integr. density = 22.000000348362 + Numeric. integr. density = 22.000000343181 - Total iterative time = 6.1s + Total iterative time = 6.7s + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 7.0 7.0 + a2 0.0 0.0 + b1 0.0 0.0 + b2 0.0 0.0 + e 4.0 4.0 + + DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.925839D+01 - MO Center= 1.1D+00, 1.5D-01, -1.8D-16, r^2= 1.5D-02 + Vector 1 Occ=2.000000D+00 E=-1.925842D+01 Symmetry=a1 + MO Center= -1.2D-19, -1.1D-19, 1.1D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.006170 2 O s 26 -0.039686 2 O s - 8 0.029477 1 N px + 24 1.006171 2 O s 26 -0.039688 2 O s + 10 0.029738 1 N pz - Vector 2 Occ=2.000000D+00 E=-1.457346D+01 - MO Center= -7.3D-02, -9.9D-03, -6.5D-16, r^2= 2.0D-02 + Vector 2 Occ=2.000000D+00 E=-1.457347D+01 Symmetry=a1 + MO Center= 1.5D-18, 3.3D-19, -7.4D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.008578 1 N s 3 -0.062116 1 N s - 49 0.052275 3 N s 4 -0.038838 1 N s - 50 0.038116 3 N s 8 0.026041 1 N px + 1 1.008578 1 N s 3 -0.062101 1 N s + 49 0.052260 3 N s 4 -0.038832 1 N s + 50 0.038110 3 N s 10 0.026263 1 N pz - Vector 3 Occ=2.000000D+00 E=-1.444613D+01 - MO Center= -1.2D+00, -1.6D-01, -1.2D-15, r^2= 2.0D-02 + Vector 3 Occ=2.000000D+00 E=-1.444613D+01 Symmetry=a1 + MO Center= -3.2D-18, -1.4D-18, -1.2D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 1.008232 3 N s 49 -0.065433 3 N s - 3 0.043497 1 N s 8 -0.040603 1 N px - 54 -0.035741 3 N px + 47 1.008231 3 N s 49 -0.065417 3 N s + 3 0.043478 1 N s 10 -0.040957 1 N pz + 56 -0.036049 3 N pz - Vector 4 Occ=2.000000D+00 E=-1.253330D+00 - MO Center= 3.4D-01, 4.5D-02, -2.1D-13, r^2= 6.9D-01 + Vector 4 Occ=2.000000D+00 E=-1.253362D+00 Symmetry=a1 + MO Center= -2.4D-16, 2.8D-16, 3.4D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.344116 1 N s 3 0.308439 1 N s - 25 0.302850 2 O s 26 0.264844 2 O s - 4 0.161382 1 N s 28 -0.161503 2 O px - 50 -0.140451 3 N s 48 0.129768 3 N s - 51 0.095657 3 N px 5 0.085301 1 N px + 2 0.344056 1 N s 3 0.308435 1 N s + 25 0.302949 2 O s 26 0.264923 2 O s + 30 -0.162993 2 O pz 4 0.161410 1 N s + 50 -0.140468 3 N s 48 0.129640 3 N s + 53 0.096398 3 N pz 7 0.086240 1 N pz - Vector 5 Occ=2.000000D+00 E=-1.098439D+00 - MO Center= -2.9D-01, -3.9D-02, -2.4D-13, r^2= 8.7D-01 + Vector 5 Occ=2.000000D+00 E=-1.098387D+00 Symmetry=a1 + MO Center= -1.2D-16, -1.5D-17, -2.9D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.369275 1 N px 49 -0.319750 3 N s - 48 -0.300421 3 N s 26 0.264288 2 O s - 25 0.238463 2 O s 51 -0.207338 3 N px - 2 -0.157657 1 N s 54 -0.103388 3 N px - 28 -0.092440 2 O px 50 -0.061114 3 N s + 7 0.372492 1 N pz 49 -0.319696 3 N s + 48 -0.300475 3 N s 26 0.264177 2 O s + 25 0.238336 2 O s 53 -0.209183 3 N pz + 2 -0.157791 1 N s 56 -0.104283 3 N pz + 30 -0.093194 2 O pz 50 -0.061060 3 N s - Vector 6 Occ=2.000000D+00 E=-6.166025D-01 - MO Center= 9.7D-01, 1.3D-01, -1.4D-13, r^2= 1.1D+00 + Vector 6 Occ=2.000000D+00 E=-6.166215D-01 Symmetry=a1 + MO Center= -1.3D-15, 1.4D-15, 9.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -0.491853 2 O s 3 0.462621 1 N s - 28 -0.404028 2 O px 49 -0.338360 3 N s - 4 0.323732 1 N s 25 -0.295109 2 O s - 5 0.229009 1 N px 50 -0.227877 3 N s - 2 0.224758 1 N s 27 -0.193961 2 O s + 26 -0.491869 2 O s 3 0.462532 1 N s + 30 -0.407649 2 O pz 49 -0.338284 3 N s + 4 0.323683 1 N s 25 -0.295109 2 O s + 7 0.230993 1 N pz 50 -0.227824 3 N s + 2 0.224752 1 N s 27 -0.193970 2 O s - Vector 7 Occ=2.000000D+00 E=-5.703289D-01 - MO Center= 2.9D-02, 3.8D-03, -2.8D-09, r^2= 1.1D+00 + Vector 7 Occ=2.000000D+00 E=-5.703239D-01 Symmetry=e + MO Center= 5.8D-16, 2.1D-16, 2.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.492859 1 N pz 30 0.315925 2 O pz - 53 0.264082 3 N pz 10 0.236354 1 N pz - 33 0.200061 2 O pz 56 0.073461 3 N pz - 22 0.048714 1 N d 1 63 -0.033041 3 N d 1 - 45 0.030090 2 O d 1 + 5 0.425201 1 N px 28 0.272662 2 O px + 6 0.249188 1 N py 51 0.227754 3 N px + 8 0.203899 1 N px 31 0.172665 2 O px + 29 0.159792 2 O py 52 0.133474 3 N py + 9 0.119494 1 N py 32 0.101190 2 O py - Vector 8 Occ=2.000000D+00 E=-5.703289D-01 - MO Center= 2.9D-02, 3.7D-03, 2.8D-09, r^2= 1.1D+00 + Vector 8 Occ=2.000000D+00 E=-5.703239D-01 Symmetry=e + MO Center= 1.0D-15, -1.9D-15, 2.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.488552 1 N py 29 0.313125 2 O py - 52 0.261778 3 N py 9 0.234278 1 N py - 32 0.198289 2 O py 55 0.072817 3 N py - 5 -0.065020 1 N px 19 -0.047434 1 N d -2 - 28 -0.041973 2 O px 51 -0.034812 3 N px + 6 0.425201 1 N py 29 0.272662 2 O py + 5 -0.249188 1 N px 52 0.227754 3 N py + 9 0.203899 1 N py 32 0.172665 2 O py + 28 -0.159792 2 O px 51 -0.133474 3 N px + 8 -0.119494 1 N px 31 -0.101190 2 O px - Vector 9 Occ=2.000000D+00 E=-4.883790D-01 - MO Center= -1.3D+00, -1.7D-01, -3.1D-13, r^2= 1.1D+00 + Vector 9 Occ=2.000000D+00 E=-4.883753D-01 Symmetry=a1 + MO Center= 1.3D-16, -2.8D-16, -1.3D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.527255 3 N s 51 -0.430978 3 N px - 48 0.299626 3 N s 50 0.294328 3 N s - 5 0.246361 1 N px 4 -0.212356 1 N s - 28 -0.169567 2 O px 3 -0.163822 1 N s - 54 -0.137964 3 N px 2 -0.123089 1 N s + 49 0.527294 3 N s 53 -0.434736 3 N pz + 48 0.299648 3 N s 50 0.294325 3 N s + 7 0.248550 1 N pz 4 -0.212353 1 N s + 30 -0.171098 2 O pz 3 -0.163911 1 N s + 56 -0.139156 3 N pz 2 -0.123109 1 N s - Vector 10 Occ=2.000000D+00 E=-3.531379D-01 - MO Center= 1.7D-01, 2.3D-02, 4.2D-10, r^2= 1.8D+00 + Vector 10 Occ=2.000000D+00 E=-3.531320D-01 Symmetry=e + MO Center= -1.0D-16, -1.2D-16, 1.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.519051 2 O pz 53 -0.402910 3 N pz - 33 0.331560 2 O pz 56 -0.226930 3 N pz - 7 -0.122823 1 N pz 36 0.078633 2 O pz - 10 -0.076377 1 N pz 17 -0.056971 1 N d 1 - 59 -0.038149 3 N pz 22 -0.036845 1 N d 1 + 29 0.429062 2 O py 52 -0.333166 3 N py + 28 0.291961 2 O px 32 0.274075 2 O py + 51 -0.226707 3 N px 55 -0.187646 3 N py + 31 0.186498 2 O px 54 -0.127686 3 N px + 6 -0.101607 1 N py 5 -0.069140 1 N px - Vector 11 Occ=2.000000D+00 E=-3.531379D-01 - MO Center= 1.7D-01, 2.3D-02, -4.2D-10, r^2= 1.8D+00 + Vector 11 Occ=2.000000D+00 E=-3.531320D-01 Symmetry=e + MO Center= -5.2D-17, -2.5D-17, 1.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.514482 2 O py 52 -0.399402 3 N py - 32 0.328642 2 O py 55 -0.224950 3 N py - 6 -0.121744 1 N py 35 0.077941 2 O py - 9 -0.075703 1 N py 28 -0.068722 2 O px - 14 0.055468 1 N d -2 51 0.053049 3 N px + 28 0.429062 2 O px 51 -0.333166 3 N px + 29 -0.291961 2 O py 31 0.274075 2 O px + 52 0.226707 3 N py 54 -0.187646 3 N px + 32 -0.186498 2 O py 55 0.127686 3 N py + 5 -0.101607 1 N px 6 0.069140 1 N py - Vector 12 Occ=0.000000D+00 E=-3.370294D-02 - MO Center= -4.5D-01, -5.9D-02, 6.0D-11, r^2= 2.1D+00 + Vector 12 Occ=0.000000D+00 E=-3.372553D-02 Symmetry=e + MO Center= -1.3D-15, -1.5D-15, -4.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.529484 1 N py 9 0.479143 1 N py - 58 -0.467711 3 N py 12 0.441812 1 N py - 52 -0.430301 3 N py 55 -0.399979 3 N py - 29 -0.301345 2 O py 35 -0.285203 2 O py - 32 -0.267844 2 O py 5 -0.070712 1 N px + 6 0.401052 1 N py 9 0.362942 1 N py + 5 0.352868 1 N px 58 -0.354217 3 N py + 12 0.334604 1 N py 52 -0.325939 3 N py + 8 0.319336 1 N px 57 -0.311659 3 N px + 55 -0.302908 3 N py 11 0.294403 1 N px - Vector 13 Occ=0.000000D+00 E=-3.370279D-02 - MO Center= -4.5D-01, -6.0D-02, -6.0D-11, r^2= 2.1D+00 + Vector 13 Occ=0.000000D+00 E=-3.372553D-02 Symmetry=e + MO Center= -8.8D-17, 7.7D-17, -4.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.534186 1 N pz 10 0.483455 1 N pz - 59 -0.471960 3 N pz 13 0.445778 1 N pz - 53 -0.434138 3 N pz 56 -0.403509 3 N pz - 30 -0.303956 2 O pz 36 -0.287601 2 O pz - 33 -0.270141 2 O pz + 5 0.401052 1 N px 8 0.362942 1 N px + 6 -0.352868 1 N py 57 -0.354217 3 N px + 11 0.334604 1 N px 51 -0.325939 3 N px + 9 -0.319336 1 N py 58 0.311659 3 N py + 54 -0.302908 3 N px 12 -0.294403 1 N py - Vector 14 Occ=0.000000D+00 E=-4.865060D-04 - MO Center= 3.4D-01, 4.5D-02, -4.0D-12, r^2= 6.4D+00 + Vector 14 Occ=0.000000D+00 E=-4.865996D-04 Symmetry=a1 + MO Center= 5.6D-16, 7.1D-16, 3.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.281963 1 N s 27 -2.827811 2 O s - 50 -1.460965 3 N s 34 0.826242 2 O px - 57 -0.736105 3 N px 11 0.667350 1 N px - 26 -0.565883 2 O s 8 0.519987 1 N px - 31 0.355800 2 O px 3 0.308305 1 N s + 4 5.281591 1 N s 27 -2.827958 2 O s + 50 -1.460465 3 N s 36 0.833470 2 O pz + 59 -0.742658 3 N pz 13 0.673498 1 N pz + 26 -0.565944 2 O s 10 0.524747 1 N pz + 33 0.358873 2 O pz 3 0.308420 1 N s - Vector 15 Occ=0.000000D+00 E= 5.739160D-02 - MO Center= -1.7D+00, -2.3D-01, -2.9D-12, r^2= 1.1D+01 + Vector 15 Occ=0.000000D+00 E= 5.739361D-02 Symmetry=a1 + MO Center= 2.0D-15, 1.1D-15, -1.8D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -14.314468 3 N s 4 14.043934 1 N s - 11 -5.264875 1 N px 57 -3.961478 3 N px - 49 -1.441910 3 N s 3 1.004141 1 N s - 27 0.942339 2 O s 8 -0.877618 1 N px - 54 -0.753604 3 N px 12 -0.700076 1 N py + 50 -14.311779 3 N s 4 14.040911 1 N s + 13 -5.311146 1 N pz 59 -3.995985 3 N pz + 49 -1.441495 3 N s 3 1.003696 1 N s + 27 0.942694 2 O s 10 -0.885163 1 N pz + 56 -0.760096 3 N pz 36 0.425035 2 O pz - Vector 16 Occ=0.000000D+00 E= 7.980952D-02 - MO Center= -3.3D-01, -4.4D-02, -5.9D-10, r^2= 7.1D+00 + Vector 16 Occ=0.000000D+00 E= 7.981002D-02 Symmetry=e + MO Center= 1.6D-16, -7.2D-16, -3.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.755527 1 N py 55 -0.359434 3 N py - 58 0.359856 3 N py 52 -0.219962 3 N py - 29 -0.160817 2 O py 19 -0.116669 1 N d -2 - 11 -0.100189 1 N px 32 -0.072671 2 O py - 35 0.060431 2 O py 57 -0.049128 3 N px + 12 0.744778 1 N py 55 -0.354265 3 N py + 58 0.354846 3 N py 52 -0.216815 3 N py + 11 -0.161891 1 N px 29 -0.158508 2 O py + 20 -0.118128 1 N d -1 54 0.077006 3 N px + 57 -0.077132 3 N px 32 -0.071617 2 O py - Vector 17 Occ=0.000000D+00 E= 7.980953D-02 - MO Center= -3.3D-01, -4.4D-02, 5.9D-10, r^2= 7.1D+00 + Vector 17 Occ=0.000000D+00 E= 7.981002D-02 Symmetry=e + MO Center= 1.2D-15, 3.7D-16, -3.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.762140 1 N pz 56 -0.362589 3 N pz - 59 0.363192 3 N pz 53 -0.221908 3 N pz - 30 -0.162223 2 O pz 22 0.119826 1 N d 1 - 33 -0.073321 2 O pz 36 0.060770 2 O pz - 45 0.049179 2 O d 1 10 -0.036597 1 N pz + 11 0.744778 1 N px 54 -0.354265 3 N px + 57 0.354846 3 N px 51 -0.216815 3 N px + 12 0.161891 1 N py 28 -0.158508 2 O px + 22 0.118128 1 N d 1 55 -0.077006 3 N py + 58 0.077132 3 N py 31 -0.071617 2 O px - Vector 18 Occ=0.000000D+00 E= 1.086857D-01 - MO Center= 4.5D-01, 6.0D-02, 1.8D-13, r^2= 1.1D+01 + Vector 18 Occ=0.000000D+00 E= 1.086847D-01 Symmetry=a1 + MO Center= -1.7D-15, 6.1D-16, 4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 7.344094 1 N s 50 -4.558280 3 N s - 27 -3.176048 2 O s 57 -2.341811 3 N px - 34 1.548714 2 O px 3 0.795293 1 N s - 11 0.552160 1 N px 49 0.404691 3 N s - 58 -0.312168 3 N py 35 0.206350 2 O py + 4 7.344387 1 N s 50 -4.558947 3 N s + 27 -3.175618 2 O s 59 -2.362566 3 N pz + 36 1.562508 2 O pz 3 0.795257 1 N s + 13 0.556134 1 N pz 49 0.404654 3 N s + 10 0.154421 1 N pz 56 -0.150322 3 N pz - Vector 19 Occ=0.000000D+00 E= 1.369128D-01 - MO Center= -6.4D-01, -8.5D-02, 3.1D-11, r^2= 9.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.369104D-01 Symmetry=e + MO Center= -9.2D-16, -2.3D-17, -6.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 2.005866 3 N py 12 -1.698097 1 N py - 35 -0.295099 2 O py 57 -0.266634 3 N px - 11 0.228801 1 N px 19 0.214366 1 N d -2 - 52 -0.156949 3 N py 65 0.109345 3 N d -2 - 29 0.102632 2 O py 6 0.096676 1 N py + 57 2.020990 3 N px 11 -1.711129 1 N px + 34 -0.297357 2 O px 22 -0.221804 1 N d 1 + 51 -0.158170 3 N px 68 -0.113126 3 N d 1 + 28 0.103457 2 O px 5 0.097408 1 N px + 58 -0.096992 3 N py 8 0.087648 1 N px - Vector 20 Occ=0.000000D+00 E= 1.369128D-01 - MO Center= -6.4D-01, -8.5D-02, -3.1D-11, r^2= 9.6D+00 + Vector 20 Occ=0.000000D+00 E= 1.369104D-01 Symmetry=e + MO Center= 1.2D-16, 1.7D-15, -6.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 2.023510 3 N pz 13 -1.713439 1 N pz - 36 -0.297633 2 O pz 22 -0.220128 1 N d 1 - 53 -0.158358 3 N pz 68 -0.112285 3 N d 1 - 30 0.103574 2 O pz 7 0.097550 1 N pz - 10 0.087732 1 N pz 56 -0.057785 3 N pz + 58 2.020990 3 N py 12 -1.711129 1 N py + 35 -0.297357 2 O py 20 0.221804 1 N d -1 + 52 -0.158170 3 N py 66 0.113126 3 N d -1 + 29 0.103457 2 O py 6 0.097408 1 N py + 57 0.096992 3 N px 9 0.087648 1 N py - Vector 21 Occ=0.000000D+00 E= 1.632463D-01 - MO Center= 4.2D-01, 5.6D-02, 9.2D-13, r^2= 3.8D+00 + Vector 21 Occ=0.000000D+00 E= 1.632584D-01 Symmetry=a1 + MO Center= -6.6D-16, -2.3D-16, 4.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 4.442751 2 O s 11 -2.795076 1 N px - 4 -2.420943 1 N s 50 -1.990240 3 N s - 8 -0.732737 1 N px 3 0.609748 1 N s - 54 -0.560785 3 N px 28 0.410496 2 O px - 12 -0.371746 1 N py 23 -0.342234 1 N d 2 + 27 4.443472 2 O s 13 -2.817941 1 N pz + 4 -2.425771 1 N s 50 -1.986030 3 N s + 10 -0.739324 1 N pz 3 0.609364 1 N s + 56 -0.565799 3 N pz 30 0.414088 2 O pz + 21 -0.409567 1 N d 0 2 0.330200 1 N s - Vector 22 Occ=0.000000D+00 E= 1.995095D-01 - MO Center= 3.5D-01, 4.7D-02, 6.4D-13, r^2= 9.4D+00 + Vector 22 Occ=0.000000D+00 E= 1.995029D-01 Symmetry=a1 + MO Center= -8.9D-16, -1.7D-15, 3.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.449645 1 N s 50 -5.250794 3 N s - 11 -5.099189 1 N px 34 2.529917 2 O px - 8 1.008147 1 N px 3 -0.901764 1 N s - 54 0.818141 3 N px 49 0.771704 3 N s - 57 0.772708 3 N px 12 -0.682784 1 N py + 4 5.449094 1 N s 50 -5.251312 3 N s + 13 -5.145458 1 N pz 36 2.552542 2 O pz + 10 1.016729 1 N pz 3 -0.901191 1 N s + 56 0.825029 3 N pz 59 0.779633 3 N pz + 49 0.771209 3 N s 67 0.198632 3 N d 0 - Vector 23 Occ=0.000000D+00 E= 2.171554D-01 - MO Center= 5.2D-01, 6.9D-02, -4.1D-11, r^2= 1.0D+01 + Vector 23 Occ=0.000000D+00 E= 2.171527D-01 Symmetry=e + MO Center= 5.0D-17, 1.7D-16, 5.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 5.114278 1 N pz 36 -3.170665 2 O pz - 59 -2.807082 3 N pz 33 0.193257 2 O pz - 56 0.185263 3 N pz 30 0.151086 2 O pz - 22 -0.144535 1 N d 1 7 -0.138561 1 N pz - 10 -0.137175 1 N pz 45 -0.056669 2 O d 1 + 11 3.685057 1 N px 12 3.546073 1 N py + 34 -2.284733 2 O px 35 -2.198563 2 O py + 57 -2.022497 3 N px 58 -1.946217 3 N py + 31 0.139245 2 O px 32 0.133993 2 O py + 54 0.133457 3 N px 55 0.128424 3 N py - Vector 24 Occ=0.000000D+00 E= 2.171554D-01 - MO Center= 5.2D-01, 6.9D-02, 4.2D-11, r^2= 1.0D+01 + Vector 24 Occ=0.000000D+00 E= 2.171527D-01 Symmetry=e + MO Center= 8.8D-16, -9.1D-16, 5.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 5.069330 1 N py 35 -3.142625 2 O py - 58 -2.782354 3 N py 11 -0.676548 1 N px - 34 0.420739 2 O px 57 0.371770 3 N px - 32 0.191592 2 O py 55 0.183824 3 N py - 29 0.149726 2 O py 19 0.140774 1 N d -2 + 12 -3.685057 1 N py 11 3.546073 1 N px + 35 2.284733 2 O py 34 -2.198563 2 O px + 58 2.022497 3 N py 57 -1.946217 3 N px + 32 -0.139245 2 O py 31 0.133993 2 O px + 55 -0.133457 3 N py 54 0.128424 3 N px - Vector 25 Occ=0.000000D+00 E= 2.746564D-01 - MO Center= -1.7D+00, -2.2D-01, -2.3D-13, r^2= 9.9D+00 + Vector 25 Occ=0.000000D+00 E= 2.746589D-01 Symmetry=a1 + MO Center= -2.5D-16, -2.0D-16, -1.7D+00, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 40.516789 1 N s 50 -40.341892 3 N s - 11 -12.905800 1 N px 57 -8.501721 3 N px - 34 2.556950 2 O px 3 2.520503 1 N s - 8 -2.448981 1 N px 49 -2.439979 3 N s - 54 -2.432223 3 N px 12 -1.715019 1 N py + 4 40.507764 1 N s 50 -40.334260 3 N s + 13 -13.018951 1 N pz 59 -8.575809 3 N pz + 36 2.579121 2 O pz 3 2.518924 1 N s + 10 -2.470199 1 N pz 56 -2.453140 3 N pz + 49 -2.438712 3 N s 67 -0.542167 3 N d 0 - Vector 26 Occ=0.000000D+00 E= 3.347647D-01 - MO Center= 9.1D-01, 1.2D-01, -6.0D-14, r^2= 7.2D+00 + Vector 26 Occ=0.000000D+00 E= 3.347613D-01 Symmetry=a1 + MO Center= 6.9D-17, -1.6D-16, 9.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 20.369557 1 N s 27 -12.045086 2 O s - 50 -10.921614 3 N s 57 -3.121575 3 N px - 3 2.790491 1 N s 34 2.632965 2 O px - 8 1.647733 1 N px 31 1.550168 2 O px - 11 0.733303 1 N px 26 -0.577355 2 O s + 4 20.373072 1 N s 27 -12.045132 2 O s + 50 -10.925139 3 N s 59 -3.149866 3 N pz + 3 2.790938 1 N s 36 2.656624 2 O pz + 10 1.662151 1 N pz 33 1.563860 2 O pz + 13 0.738075 1 N pz 26 -0.577542 2 O s - Vector 27 Occ=0.000000D+00 E= 3.997992D-01 - MO Center= -4.1D-01, -5.4D-02, -4.9D-14, r^2= 2.3D+00 + Vector 27 Occ=0.000000D+00 E= 3.998032D-01 Symmetry=b1 + MO Center= 2.5D-16, 2.1D-16, -4.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.550251 1 N d 0 67 0.366109 3 N d 0 - 23 0.306627 1 N d 2 69 0.204048 3 N d 2 - 19 0.083098 1 N d -2 44 0.080956 2 O d 0 - 65 0.055162 3 N d -2 46 0.045104 2 O d 2 + 23 0.635408 1 N d 2 69 0.422725 3 N d 2 + 46 0.093486 2 O d 2 - Vector 28 Occ=0.000000D+00 E= 3.997994D-01 - MO Center= -4.1D-01, -5.4D-02, -3.5D-14, r^2= 2.3D+00 + Vector 28 Occ=0.000000D+00 E= 3.998034D-01 Symmetry=b2 + MO Center= 2.0D-16, -5.5D-16, -4.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.629820 1 N d -1 66 0.419067 3 N d -1 - 43 0.092658 2 O d -1 22 0.083831 1 N d 1 - 68 0.055646 3 N d 1 + 19 0.635408 1 N d -2 65 0.422725 3 N d -2 + 42 0.093486 2 O d -2 - Vector 29 Occ=0.000000D+00 E= 5.329205D-01 - MO Center= -8.9D-01, -1.2D-01, -9.4D-13, r^2= 4.4D+00 + Vector 29 Occ=0.000000D+00 E= 5.329139D-01 Symmetry=a1 + MO Center= -1.7D-16, 4.1D-17, -8.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 8.354691 1 N s 50 -8.379644 3 N s - 11 -4.837836 1 N px 26 -2.075468 2 O s - 49 -1.264706 3 N s 23 1.211715 1 N d 2 - 27 1.181298 2 O s 69 0.812898 3 N d 2 - 8 0.737189 1 N px 21 -0.724821 1 N d 0 + 4 8.353591 1 N s 50 -8.378763 3 N s + 13 -4.880465 1 N pz 26 -2.075394 2 O s + 21 1.449445 1 N d 0 49 -1.264355 3 N s + 27 1.181393 2 O s 67 0.972413 3 N d 0 + 10 0.743978 1 N pz 36 0.715977 2 O pz - Vector 30 Occ=0.000000D+00 E= 6.210279D-01 - MO Center= 6.7D-01, 8.9D-02, -9.9D-13, r^2= 3.6D+00 + Vector 30 Occ=0.000000D+00 E= 6.210136D-01 Symmetry=a1 + MO Center= 1.0D-16, 2.1D-16, 6.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 5.535532 3 N s 3 -4.622527 1 N s - 50 3.167509 3 N s 8 2.688241 1 N px - 54 2.530942 3 N px 4 -2.330996 1 N s - 27 -2.000247 2 O s 26 1.718331 2 O s - 23 -1.707343 1 N d 2 34 1.317187 2 O px + 49 5.533405 3 N s 3 -4.620726 1 N s + 50 3.167779 3 N s 10 2.710503 1 N pz + 56 2.552317 3 N pz 4 -2.331678 1 N s + 21 -2.042969 1 N d 0 27 -1.999824 2 O s + 26 1.718972 2 O s 36 1.328663 2 O pz - Vector 31 Occ=0.000000D+00 E= 6.330092D-01 - MO Center= -4.4D-01, -5.9D-02, -3.3D-13, r^2= 3.2D+00 + Vector 31 Occ=0.000000D+00 E= 6.330001D-01 Symmetry=b2 + MO Center= -1.3D-15, -1.9D-15, -4.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.013966 3 N d -1 20 -0.712327 1 N d -1 - 43 -0.346795 2 O d -1 68 0.135077 3 N d 1 - 22 -0.096050 1 N d 1 45 -0.046474 2 O d 1 + 65 1.022874 3 N d -2 19 -0.718665 1 N d -2 + 42 -0.349897 2 O d -2 - Vector 32 Occ=0.000000D+00 E= 6.330092D-01 - MO Center= -4.4D-01, -5.9D-02, -3.3D-13, r^2= 3.2D+00 + Vector 32 Occ=0.000000D+00 E= 6.330001D-01 Symmetry=b1 + MO Center= -6.3D-16, -1.5D-15, -4.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.885877 3 N d 0 21 -0.622473 1 N d 0 - 69 0.493626 3 N d 2 23 -0.346556 1 N d 2 - 44 -0.303018 2 O d 0 46 -0.168775 2 O d 2 - 65 0.133895 3 N d -2 19 -0.095190 1 N d -2 - 42 -0.046063 2 O d -2 + 69 1.022874 3 N d 2 23 -0.718665 1 N d 2 + 46 -0.349897 2 O d 2 - Vector 33 Occ=0.000000D+00 E= 6.977094D-01 - MO Center= -1.5D+00, -2.0D-01, -5.4D-12, r^2= 3.0D+00 + Vector 33 Occ=0.000000D+00 E= 6.977189D-01 Symmetry=e + MO Center= 8.8D-16, 5.5D-16, -1.5D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.413099 1 N py 65 -1.385026 3 N d -2 - 58 -1.090898 3 N py 12 0.906536 1 N py - 69 0.374565 3 N d 2 52 -0.351111 3 N py - 35 -0.342037 2 O py 32 -0.233040 2 O py - 8 -0.193438 1 N px 57 0.142390 3 N px + 68 1.413907 3 N d 1 8 1.404028 1 N px + 57 -1.083776 3 N px 11 0.902081 1 N px + 51 -0.348503 3 N px 34 -0.340005 2 O px + 66 -0.250712 3 N d -1 9 0.248960 1 N py + 31 -0.230338 2 O px 58 -0.192173 3 N py - Vector 34 Occ=0.000000D+00 E= 6.977094D-01 - MO Center= -1.5D+00, -2.0D-01, 5.2D-12, r^2= 3.0D+00 + Vector 34 Occ=0.000000D+00 E= 6.977189D-01 Symmetry=e + MO Center= -4.4D-16, 3.9D-16, -1.5D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.426268 1 N pz 68 1.422166 3 N d 1 - 59 -1.100148 3 N pz 13 0.914849 1 N pz - 53 -0.354183 3 N pz 36 -0.345017 2 O pz - 33 -0.235076 2 O pz 66 -0.189850 3 N d -1 - 30 -0.124455 2 O pz 56 -0.093299 3 N pz + 66 -1.413907 3 N d -1 9 1.404028 1 N py + 58 -1.083776 3 N py 12 0.902081 1 N py + 52 -0.348503 3 N py 35 -0.340005 2 O py + 68 -0.250712 3 N d 1 8 -0.248960 1 N px + 32 -0.230338 2 O py 57 0.192173 3 N px - Vector 35 Occ=0.000000D+00 E= 7.209878D-01 - MO Center= -5.5D-02, -7.3D-03, -5.5D-11, r^2= 3.4D+00 + Vector 35 Occ=0.000000D+00 E= 7.209690D-01 Symmetry=e + MO Center= -1.5D-16, 1.8D-15, -5.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.625409 1 N d -2 55 2.583369 3 N py - 65 1.521270 3 N d -2 12 -1.435578 1 N py - 32 -1.415130 2 O py 42 0.805945 2 O d -2 - 23 -0.712039 1 N d 2 6 -0.693529 1 N py - 58 0.680122 3 N py 69 -0.410909 3 N d 2 + 22 2.713282 1 N d 1 54 -2.597993 3 N px + 68 1.570266 3 N d 1 11 1.443887 1 N px + 31 1.424955 2 O px 45 0.833346 2 O d 1 + 5 0.697916 1 N px 57 -0.683198 3 N px + 34 -0.223531 2 O px 51 0.223154 3 N px - Vector 36 Occ=0.000000D+00 E= 7.209878D-01 - MO Center= -5.5D-02, -7.4D-03, 5.7D-11, r^2= 3.4D+00 + Vector 36 Occ=0.000000D+00 E= 7.209690D-01 Symmetry=e + MO Center= 1.5D-15, 8.6D-16, -5.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.696404 1 N d 1 56 -2.605395 3 N pz - 68 1.562087 3 N d 1 13 1.448448 1 N pz - 33 1.428071 2 O pz 45 0.827986 2 O d 1 - 7 0.699634 1 N pz 59 -0.685976 3 N pz - 20 -0.359403 1 N d -1 36 -0.224502 2 O pz + 20 2.713282 1 N d -1 55 2.597993 3 N py + 66 1.570266 3 N d -1 12 -1.443887 1 N py + 32 -1.424955 2 O py 43 0.833346 2 O d -1 + 6 -0.697916 1 N py 58 0.683198 3 N py + 35 0.223531 2 O py 52 -0.223154 3 N py - Vector 37 Occ=0.000000D+00 E= 8.098037D-01 - MO Center= -8.9D-01, -1.2D-01, -1.9D-12, r^2= 4.9D+00 + Vector 37 Occ=0.000000D+00 E= 8.097959D-01 Symmetry=a1 + MO Center= -1.8D-15, -1.6D-15, -8.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -24.410054 3 N s 4 22.549431 1 N s - 49 -12.260806 3 N s 8 -11.011278 1 N px - 3 9.550604 1 N s 54 -8.743595 3 N px - 11 -7.002881 1 N px 57 -4.987960 3 N px - 26 3.409088 2 O s 27 2.168428 2 O s + 50 -24.402450 3 N s 4 22.541120 1 N s + 49 -12.257115 3 N s 10 -11.107514 1 N pz + 3 9.546110 1 N s 56 -8.818679 3 N pz + 13 -7.063293 1 N pz 59 -5.030787 3 N pz + 26 3.409322 2 O s 27 2.169545 2 O s - Vector 38 Occ=0.000000D+00 E= 8.805367D-01 - MO Center= -3.9D-01, -5.2D-02, -4.1D-10, r^2= 2.6D+00 + Vector 38 Occ=0.000000D+00 E= 8.805207D-01 Symmetry=e + MO Center= 6.6D-16, 2.3D-15, -3.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.659587 1 N d 1 53 -0.790710 3 N pz - 33 0.666065 2 O pz 59 -0.620563 3 N pz - 13 0.429861 1 N pz 68 0.429350 3 N d 1 - 56 -0.346971 3 N pz 10 0.333764 1 N pz - 20 -0.221668 1 N d -1 30 0.220968 2 O pz + 20 1.674079 1 N d -1 52 0.790555 3 N py + 32 -0.666076 2 O py 58 0.620452 3 N py + 66 0.433090 3 N d -1 12 -0.429737 1 N py + 55 0.346813 3 N py 9 -0.333597 1 N py + 29 -0.220917 2 O py 43 -0.103949 2 O d -1 - Vector 39 Occ=0.000000D+00 E= 8.805368D-01 - MO Center= -3.9D-01, -5.1D-02, 4.2D-10, r^2= 2.6D+00 + Vector 39 Occ=0.000000D+00 E= 8.805207D-01 Symmetry=e + MO Center= 2.3D-15, 7.2D-16, -3.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.615481 1 N d -2 52 0.783744 3 N py - 32 -0.660036 2 O py 58 0.616385 3 N py - 23 -0.439991 1 N d 2 12 -0.424422 1 N py - 65 0.418910 3 N d -2 55 0.345992 3 N py - 9 -0.328841 1 N py 29 -0.219027 2 O py + 22 1.674079 1 N d 1 51 -0.790555 3 N px + 31 0.666076 2 O px 57 -0.620452 3 N px + 68 0.433090 3 N d 1 11 0.429737 1 N px + 54 -0.346813 3 N px 8 0.333597 1 N px + 28 0.220917 2 O px 45 -0.103949 2 O d 1 - Vector 40 Occ=0.000000D+00 E= 9.182248D-01 - MO Center= -5.5D-01, -7.4D-02, -4.0D-13, r^2= 4.0D+00 + Vector 40 Occ=0.000000D+00 E= 9.181674D-01 Symmetry=a1 + MO Center= -1.5D-16, -1.8D-16, -5.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 15.450340 1 N s 3 12.786216 1 N s - 50 -12.094412 3 N s 49 -7.378242 3 N s - 54 -4.941585 3 N px 27 -4.800423 2 O s - 26 -4.008549 2 O s 57 -2.903561 3 N px - 31 2.403338 2 O px 23 2.199218 1 N d 2 + 4 15.434297 1 N s 3 12.779042 1 N s + 50 -12.079431 3 N s 49 -7.372276 3 N s + 56 -4.980905 3 N pz 27 -4.798526 2 O s + 26 -4.008982 2 O s 59 -2.926378 3 N pz + 21 2.630517 1 N d 0 33 2.424438 2 O pz - Vector 41 Occ=0.000000D+00 E= 9.768181D-01 - MO Center= 6.1D-01, 8.0D-02, -1.7D-13, r^2= 2.8D+00 + Vector 41 Occ=0.000000D+00 E= 9.768103D-01 Symmetry=b1 + MO Center= -4.5D-15, 3.3D-16, 6.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 -0.983867 2 O d 0 21 0.960982 1 N d 0 - 67 -0.605715 3 N d 0 46 -0.548039 2 O d 2 - 23 0.535894 1 N d 2 69 -0.337224 3 N d 2 - 42 -0.149390 2 O d -2 19 0.143689 1 N d -2 - 65 -0.092616 3 N d -2 + 46 -1.136093 2 O d 2 23 1.109626 1 N d 2 + 69 -0.699357 3 N d 2 - Vector 42 Occ=0.000000D+00 E= 9.768182D-01 - MO Center= 6.1D-01, 8.0D-02, -1.3D-13, r^2= 2.8D+00 + Vector 42 Occ=0.000000D+00 E= 9.768104D-01 Symmetry=b2 + MO Center= -3.3D-15, -4.3D-15, 6.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -1.126029 2 O d -1 20 1.100141 1 N d -1 - 66 -0.693148 3 N d -1 45 -0.150722 2 O d 1 - 22 0.144931 1 N d 1 68 -0.093453 3 N d 1 + 42 -1.136093 2 O d -2 19 1.109626 1 N d -2 + 65 -0.699357 3 N d -2 - Vector 43 Occ=0.000000D+00 E= 1.009082D+00 - MO Center= 1.4D+00, 1.8D-01, -1.3D-11, r^2= 2.4D+00 + Vector 43 Occ=0.000000D+00 E= 1.009072D+00 Symmetry=e + MO Center= 3.7D-15, -4.4D-16, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.635410 1 N pz 36 -1.445456 2 O pz - 45 -1.057064 2 O d 1 59 -0.735751 3 N pz - 22 -0.604794 1 N d 1 30 -0.569950 2 O pz - 10 0.510321 1 N pz 33 0.349638 2 O pz - 7 0.343245 1 N pz 68 0.307802 3 N d 1 + 12 1.624495 1 N py 35 -1.435834 2 O py + 43 1.059265 2 O d -1 58 -0.730771 3 N py + 20 0.605771 1 N d -1 29 -0.566114 2 O py + 9 0.506929 1 N py 32 0.347410 2 O py + 6 0.341019 1 N py 66 -0.308493 3 N d -1 - Vector 44 Occ=0.000000D+00 E= 1.009082D+00 - MO Center= 1.4D+00, 1.8D-01, 1.3D-11, r^2= 2.4D+00 + Vector 44 Occ=0.000000D+00 E= 1.009072D+00 Symmetry=e + MO Center= 4.4D-15, 4.3D-15, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.620701 1 N py 35 -1.432603 2 O py - 42 1.029002 2 O d -2 58 -0.729634 3 N py - 19 0.589065 1 N d -2 29 -0.564934 2 O py - 9 0.505813 1 N py 32 0.346706 2 O py - 6 0.340217 1 N py 65 -0.299899 3 N d -2 + 11 1.624495 1 N px 34 -1.435834 2 O px + 45 -1.059265 2 O d 1 57 -0.730771 3 N px + 22 -0.605771 1 N d 1 28 -0.566114 2 O px + 8 0.506929 1 N px 31 0.347410 2 O px + 5 0.341019 1 N px 68 0.308493 3 N d 1 - Vector 45 Occ=0.000000D+00 E= 1.036500D+00 - MO Center= -7.8D-01, -1.0D-01, 4.7D-13, r^2= 3.4D+00 + Vector 45 Occ=0.000000D+00 E= 1.036446D+00 Symmetry=a1 + MO Center= -6.4D-16, -5.8D-17, -7.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 20.176447 1 N s 50 -17.417593 3 N s - 3 6.884581 1 N s 11 -4.499271 1 N px - 27 -4.483924 2 O s 54 -3.705526 3 N px - 57 -3.319907 3 N px 49 -2.739710 3 N s - 34 2.175068 2 O px 26 -1.428471 2 O s + 4 20.187978 1 N s 50 -17.427720 3 N s + 3 6.892905 1 N s 13 -4.541730 1 N pz + 27 -4.486073 2 O s 56 -3.742991 3 N pz + 59 -3.351680 3 N pz 49 -2.745606 3 N s + 36 2.195270 2 O pz 26 -1.429898 2 O s - Vector 46 Occ=0.000000D+00 E= 1.215211D+00 - MO Center= 1.4D+00, 1.8D-01, 5.0D-14, r^2= 2.9D+00 + Vector 46 Occ=0.000000D+00 E= 1.215207D+00 Symmetry=a1 + MO Center= 1.2D-15, 2.2D-16, 1.4D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 8.566110 2 O s 8 -6.114779 1 N px - 31 -3.961058 2 O px 4 -3.894023 1 N s - 3 -3.774898 1 N s 11 -3.690659 1 N px - 49 -3.615585 3 N s 26 3.328821 2 O s - 50 -1.714163 3 N s 9 -0.796850 1 N py + 27 8.566349 2 O s 10 -6.165534 1 N pz + 33 -3.995652 2 O pz 4 -3.894565 1 N s + 3 -3.776187 1 N s 13 -3.723110 1 N pz + 49 -3.614497 3 N s 26 3.328846 2 O s + 50 -1.713763 3 N s 36 -0.795741 2 O pz - Vector 47 Occ=0.000000D+00 E= 1.238784D+00 - MO Center= -7.9D-01, -1.1D-01, -6.2D-12, r^2= 2.7D+00 + Vector 47 Occ=0.000000D+00 E= 1.238785D+00 Symmetry=e + MO Center= -5.1D-17, 1.4D-16, -8.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 6.205586 3 N pz 10 -5.383763 1 N pz - 22 -4.325377 1 N d 1 68 -3.355420 3 N d 1 - 33 -0.968817 2 O pz 20 0.575163 1 N d -1 - 7 0.471702 1 N pz 66 0.446487 3 N d -1 - 53 -0.391732 3 N pz 30 -0.269930 2 O pz + 55 6.200621 3 N py 9 -5.379181 1 N py + 20 4.360499 1 N d -1 66 3.382684 3 N d -1 + 32 -0.968297 2 O py 6 0.471466 1 N py + 52 -0.391618 3 N py 29 -0.269808 2 O py + 54 -0.189831 3 N px 8 0.164683 1 N px - Vector 48 Occ=0.000000D+00 E= 1.238785D+00 - MO Center= -7.9D-01, -1.0D-01, 7.3D-12, r^2= 2.7D+00 + Vector 48 Occ=0.000000D+00 E= 1.238785D+00 Symmetry=e + MO Center= -1.2D-15, -3.2D-16, -8.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 6.150949 3 N py 9 -5.338835 1 N py - 19 4.211961 1 N d -2 65 3.267420 3 N d -2 - 23 -1.139657 1 N d 2 32 -0.961677 2 O py - 69 -0.884322 3 N d 2 54 -0.821380 3 N px - 8 0.694050 1 N px 6 0.467766 1 N py + 54 6.200621 3 N px 8 -5.379181 1 N px + 22 -4.360499 1 N d 1 68 -3.382684 3 N d 1 + 31 -0.968297 2 O px 5 0.471466 1 N px + 51 -0.391618 3 N px 28 -0.269808 2 O px + 55 0.189831 3 N py 9 -0.164683 1 N py - Vector 49 Occ=0.000000D+00 E= 1.521953D+00 - MO Center= 2.3D-01, 3.0D-02, -1.2D-13, r^2= 2.8D+00 + Vector 49 Occ=0.000000D+00 E= 1.521968D+00 Symmetry=a1 + MO Center= 8.0D-18, 5.7D-17, 2.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 6.242191 1 N s 3 5.276377 1 N s - 49 -4.291779 3 N s 27 -3.540782 2 O s - 50 -3.495188 3 N s 8 -3.215651 1 N px - 31 1.589709 2 O px 54 -1.360477 3 N px - 46 -1.009843 2 O d 2 34 0.925737 2 O px + 4 6.240807 1 N s 3 5.274597 1 N s + 49 -4.290388 3 N s 27 -3.540289 2 O s + 50 -3.494157 3 N s 10 -3.243541 1 N pz + 33 1.603055 2 O pz 56 -1.371676 3 N pz + 44 -1.207708 2 O d 0 21 1.102329 1 N d 0 - Vector 50 Occ=0.000000D+00 E= 1.772547D+00 - MO Center= 3.0D-01, 3.9D-02, -3.8D-11, r^2= 2.6D+00 + Vector 50 Occ=0.000000D+00 E= 1.772524D+00 Symmetry=e + MO Center= -1.7D-16, -1.7D-17, 3.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 6.341362 1 N d 1 56 -5.293499 3 N pz - 33 4.938579 2 O pz 68 2.570518 3 N d 1 - 45 2.410291 2 O d 1 10 1.231401 1 N pz - 13 0.900583 1 N pz 20 -0.845232 1 N d -1 - 30 -0.705709 2 O pz 7 -0.481438 1 N pz + 20 5.245360 1 N d -1 55 4.339196 3 N py + 32 -4.050072 2 O py 22 -3.660161 1 N d 1 + 54 3.027848 3 N px 31 -2.826100 2 O px + 66 2.125928 3 N d -1 43 1.994194 2 O d -1 + 68 -1.483452 3 N d 1 45 -1.391529 2 O d 1 - Vector 51 Occ=0.000000D+00 E= 1.772547D+00 - MO Center= 3.0D-01, 3.9D-02, 3.9D-11, r^2= 2.6D+00 + Vector 51 Occ=0.000000D+00 E= 1.772524D+00 Symmetry=e + MO Center= -7.6D-16, 2.6D-17, 3.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 6.173835 1 N d -2 55 5.248056 3 N py - 32 -4.895186 2 O py 65 2.503046 3 N d -2 - 42 2.346768 2 O d -2 23 -1.676619 1 N d 2 - 9 -1.219205 1 N py 12 -0.892429 1 N py - 29 0.699603 2 O py 54 -0.692145 3 N px + 22 5.245360 1 N d 1 54 -4.339196 3 N px + 31 4.050072 2 O px 20 3.660161 1 N d -1 + 55 3.027848 3 N py 32 -2.826100 2 O py + 68 2.125928 3 N d 1 45 1.994194 2 O d 1 + 66 1.483452 3 N d -1 43 1.391529 2 O d -1 - Vector 52 Occ=0.000000D+00 E= 1.920102D+00 - MO Center= -4.7D-01, -6.2D-02, 4.5D-14, r^2= 1.3D+00 + Vector 52 Occ=0.000000D+00 E= 1.920147D+00 Symmetry=b2 + MO Center= 1.3D-16, -1.2D-16, -4.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.889834 1 N d -1 61 0.651687 3 N d -1 - 20 -0.499565 1 N d -1 66 -0.259299 3 N d -1 - 17 0.118711 1 N d 1 63 0.086435 3 N d 1 - 22 -0.068996 1 N d 1 38 0.064536 2 O d -1 - 68 -0.035330 3 N d 1 43 0.027113 2 O d -1 + 14 0.897784 1 N d -2 60 0.657343 3 N d -2 + 19 -0.504321 1 N d -2 65 -0.261661 3 N d -2 + 37 0.065132 2 O d -2 42 0.027236 2 O d -2 - Vector 53 Occ=0.000000D+00 E= 1.920102D+00 - MO Center= -4.7D-01, -6.2D-02, 4.5D-14, r^2= 1.3D+00 + Vector 53 Occ=0.000000D+00 E= 1.920147D+00 Symmetry=b1 + MO Center= 1.8D-16, 1.8D-16, -4.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.777446 1 N d 0 62 0.569320 3 N d 0 - 21 -0.436738 1 N d 0 18 0.433161 1 N d 2 - 64 0.317332 3 N d 2 23 -0.242722 1 N d 2 - 67 -0.226633 3 N d 0 69 -0.126079 3 N d 2 - 14 0.117668 1 N d -2 60 0.085685 3 N d -2 + 18 0.897784 1 N d 2 64 0.657343 3 N d 2 + 23 -0.504321 1 N d 2 69 -0.261661 3 N d 2 + 41 0.065132 2 O d 2 46 0.027236 2 O d 2 - Vector 54 Occ=0.000000D+00 E= 1.943308D+00 - MO Center= -2.7D-01, -3.7D-02, 3.2D-11, r^2= 1.8D+00 + Vector 54 Occ=0.000000D+00 E= 1.943289D+00 Symmetry=e + MO Center= 1.7D-16, 1.2D-16, -2.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 3.822796 1 N d -2 55 3.510490 3 N py - 32 -2.180977 2 O py 9 -1.474801 1 N py - 65 1.083311 3 N d -2 23 -1.038955 1 N d 2 - 14 -0.780340 1 N d -2 60 0.567120 3 N d -2 - 42 0.526718 2 O d -2 54 -0.467864 3 N px + 20 3.406415 1 N d -1 55 3.044660 3 N py + 22 -2.022317 1 N d 1 32 -1.892489 2 O py + 54 1.807551 3 N px 9 -1.278556 1 N py + 31 -1.123531 2 O px 66 0.965217 3 N d -1 + 8 -0.759052 1 N px 15 -0.695370 1 N d -1 - Vector 55 Occ=0.000000D+00 E= 1.943309D+00 - MO Center= -2.7D-01, -3.7D-02, -3.2D-11, r^2= 1.8D+00 + Vector 55 Occ=0.000000D+00 E= 1.943289D+00 Symmetry=e + MO Center= 3.5D-16, 4.7D-17, -2.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 3.926773 1 N d 1 56 -3.541541 3 N pz - 33 2.200372 2 O pz 10 1.487982 1 N pz - 68 1.112860 3 N d 1 17 -0.801570 1 N d 1 - 63 0.582292 3 N d 1 45 0.541130 2 O d 1 - 20 -0.523186 1 N d -1 30 -0.312951 2 O pz + 22 3.406415 1 N d 1 54 -3.044660 3 N px + 20 2.022317 1 N d -1 31 1.892489 2 O px + 55 1.807551 3 N py 8 1.278556 1 N px + 32 -1.123531 2 O py 68 0.965217 3 N d 1 + 9 -0.759052 1 N py 17 -0.695370 1 N d 1 - Vector 56 Occ=0.000000D+00 E= 2.084606D+00 - MO Center= -1.8D-01, -2.3D-02, 3.4D-14, r^2= 2.5D+00 + Vector 56 Occ=0.000000D+00 E= 2.084612D+00 Symmetry=a1 + MO Center= 1.8D-17, 2.3D-17, -1.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.861044 2 O s 50 2.274454 3 N s - 27 -2.113937 2 O s 23 -1.964415 1 N d 2 - 8 -1.843343 1 N px 11 1.788657 1 N px - 54 -1.733283 3 N px 49 -1.609140 3 N s - 4 -1.592759 1 N s 2 1.550313 1 N s + 26 2.861008 2 O s 21 -2.352512 1 N d 0 + 50 2.273106 3 N s 27 -2.114040 2 O s + 10 -1.860056 1 N pz 13 1.804094 1 N pz + 56 -1.750009 3 N pz 49 -1.610118 3 N s + 4 -1.591312 1 N s 2 1.550267 1 N s - Vector 57 Occ=0.000000D+00 E= 2.276974D+00 - MO Center= -7.9D-01, -1.1D-01, 6.1D-14, r^2= 1.3D+00 + Vector 57 Occ=0.000000D+00 E= 2.276932D+00 Symmetry=b2 + MO Center= -1.5D-16, -1.4D-16, -8.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.974936 3 N d -1 15 -0.753125 1 N d -1 - 66 -0.668870 3 N d -1 20 0.591075 1 N d -1 - 63 0.129657 3 N d 1 17 -0.100171 1 N d 1 - 68 -0.088833 3 N d 1 38 -0.088165 2 O d -1 - 22 0.078986 1 N d 1 43 -0.034247 2 O d -1 + 60 0.983547 3 N d -2 14 -0.759660 1 N d -2 + 65 -0.674731 3 N d -2 19 0.596258 1 N d -2 + 37 -0.088965 2 O d -2 42 -0.034496 2 O d -2 - Vector 58 Occ=0.000000D+00 E= 2.276974D+00 - MO Center= -7.9D-01, -1.1D-01, 6.2D-14, r^2= 1.3D+00 + Vector 58 Occ=0.000000D+00 E= 2.276932D+00 Symmetry=b1 + MO Center= -2.2D-17, -1.2D-16, -8.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.851753 3 N d 0 16 -0.657969 1 N d 0 - 67 -0.584345 3 N d 0 21 0.516437 1 N d 0 - 64 0.474667 3 N d 2 18 -0.366672 1 N d 2 - 69 -0.325677 3 N d 2 23 0.287702 1 N d 2 - 60 0.128526 3 N d -2 14 -0.099297 1 N d -2 + 64 0.983547 3 N d 2 18 -0.759660 1 N d 2 + 69 -0.674731 3 N d 2 23 0.596258 1 N d 2 + 41 -0.088965 2 O d 2 46 -0.034496 2 O d 2 - Vector 59 Occ=0.000000D+00 E= 2.693683D+00 - MO Center= -4.5D-01, -6.0D-02, -2.1D-11, r^2= 2.1D+00 + Vector 59 Occ=0.000000D+00 E= 2.693627D+00 Symmetry=e + MO Center= 9.3D-16, 1.5D-16, -4.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.524098 2 O py 19 -1.312657 1 N d -2 - 42 -1.210119 2 O d -2 60 -1.111627 3 N d -2 - 14 -0.892845 1 N d -2 9 -0.822280 1 N py - 55 -0.826149 3 N py 12 -0.444850 1 N py - 58 0.402123 3 N py 37 0.388457 2 O d -2 + 31 1.515548 2 O px 22 1.341495 1 N d 1 + 45 1.235864 2 O d 1 63 1.134855 3 N d 1 + 17 0.911782 1 N d 1 8 -0.815489 1 N px + 54 -0.818495 3 N px 11 -0.441486 1 N px + 57 0.400348 3 N px 40 -0.396822 2 O d 1 - Vector 60 Occ=0.000000D+00 E= 2.693684D+00 - MO Center= -4.5D-01, -6.0D-02, 1.9D-11, r^2= 2.1D+00 + Vector 60 Occ=0.000000D+00 E= 2.693627D+00 Symmetry=e + MO Center= 1.5D-16, -8.0D-16, -4.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.537434 2 O pz 22 1.349145 1 N d 1 - 45 1.242776 2 O d 1 63 1.141420 3 N d 1 - 17 0.917090 1 N d 1 10 -0.826901 1 N pz - 56 -0.830704 3 N pz 13 -0.447990 1 N pz - 59 0.406246 3 N pz 40 -0.399095 2 O d 1 + 32 1.515548 2 O py 20 -1.341495 1 N d -1 + 43 -1.235864 2 O d -1 61 -1.134855 3 N d -1 + 15 -0.911782 1 N d -1 9 -0.815489 1 N py + 55 -0.818495 3 N py 12 -0.441486 1 N py + 58 0.400348 3 N py 38 0.396822 2 O d -1 - Vector 61 Occ=0.000000D+00 E= 2.707583D+00 - MO Center= -7.8D-01, -1.0D-01, 2.0D-12, r^2= 2.8D+00 + Vector 61 Occ=0.000000D+00 E= 2.707505D+00 Symmetry=a1 + MO Center= -1.2D-15, 4.3D-16, -7.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 27.827143 1 N s 49 -27.003967 3 N s - 4 17.935362 1 N s 50 -17.729556 3 N s - 54 -15.300737 3 N px 8 -13.920487 1 N px - 11 -4.424804 1 N px 57 -3.630121 3 N px - 69 -3.089448 3 N d 2 48 3.026826 3 N s + 3 27.815144 1 N s 49 -26.994578 3 N s + 4 17.927891 1 N s 50 -17.723172 3 N s + 56 -15.431157 3 N pz 10 -14.041103 1 N pz + 13 -4.462779 1 N pz 67 -3.695548 3 N d 0 + 59 -3.661225 3 N pz 48 3.026499 3 N s - Vector 62 Occ=0.000000D+00 E= 2.825909D+00 - MO Center= -4.1D-01, -5.4D-02, 6.8D-14, r^2= 2.2D+00 + Vector 62 Occ=0.000000D+00 E= 2.825765D+00 Symmetry=a1 + MO Center= 2.1D-17, -3.7D-17, -4.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 4.499523 2 O s 8 -4.059012 1 N px - 3 -3.449738 1 N s 31 -3.386243 2 O px - 27 3.356095 2 O s 4 -2.472254 1 N s - 2 -1.622110 1 N s 25 -1.404777 2 O s - 49 -1.326016 3 N s 46 1.057417 2 O d 2 + 26 4.496722 2 O s 10 -4.085637 1 N pz + 3 -3.460598 1 N s 33 -3.414857 2 O pz + 27 3.355177 2 O s 4 -2.479115 1 N s + 2 -1.621625 1 N s 25 -1.404260 2 O s + 49 -1.312457 3 N s 44 1.264845 2 O d 0 - Vector 63 Occ=0.000000D+00 E= 3.123715D+00 - MO Center= 3.4D-01, 4.5D-02, 1.2D-14, r^2= 2.3D+00 + Vector 63 Occ=0.000000D+00 E= 3.123587D+00 Symmetry=a1 + MO Center= 2.1D-17, 1.9D-17, 3.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 12.245382 1 N s 26 -11.032205 2 O s - 4 5.898967 1 N s 8 5.434200 1 N px - 31 5.415245 2 O px 27 -4.363434 2 O s - 23 2.707034 1 N d 2 50 -2.699381 3 N s - 25 2.130880 2 O s 2 -1.653537 1 N s + 3 12.250713 1 N s 26 -11.035122 2 O s + 4 5.902593 1 N s 10 5.482461 1 N pz + 33 5.464433 2 O pz 27 -4.364707 2 O s + 21 3.239987 1 N d 0 50 -2.702241 3 N s + 25 2.131234 2 O s 49 -1.662051 3 N s - Vector 64 Occ=0.000000D+00 E= 3.194072D+00 - MO Center= 1.1D+00, 1.5D-01, 1.7D-14, r^2= 7.1D-01 + Vector 64 Occ=0.000000D+00 E= 3.194051D+00 Symmetry=b1 + MO Center= 2.3D-17, 6.9D-18, 1.1D+00, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.021978 2 O d 0 44 -0.629114 2 O d 0 - 41 0.569357 2 O d 2 46 -0.350562 2 O d 2 - 21 0.300734 1 N d 0 23 0.167219 1 N d 2 - 37 0.154856 2 O d -2 16 -0.150643 1 N d 0 - 67 -0.131883 3 N d 0 42 -0.095053 2 O d -2 + 41 1.180080 2 O d 2 46 -0.726453 2 O d 2 + 23 0.347276 1 N d 2 18 -0.173978 1 N d 2 + 69 -0.152277 3 N d 2 64 0.051597 3 N d 2 - Vector 65 Occ=0.000000D+00 E= 3.194072D+00 - MO Center= 1.1D+00, 1.5D-01, 1.6D-14, r^2= 7.1D-01 + Vector 65 Occ=0.000000D+00 E= 3.194051D+00 Symmetry=b2 + MO Center= 4.2D-17, 2.6D-17, 1.1D+00, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.169692 2 O d -1 43 -0.720082 2 O d -1 - 20 0.344038 1 N d -1 15 -0.172422 1 N d -1 - 40 0.156231 2 O d 1 66 -0.151040 3 N d -1 - 45 -0.095892 2 O d 1 61 0.051140 3 N d -1 - 22 0.047212 1 N d 1 + 37 1.180080 2 O d -2 42 -0.726453 2 O d -2 + 19 0.347276 1 N d -2 14 -0.173977 1 N d -2 + 65 -0.152277 3 N d -2 60 0.051597 3 N d -2 - Vector 66 Occ=0.000000D+00 E= 3.343495D+00 - MO Center= 1.2D-01, 1.6D-02, 3.4D-14, r^2= 2.1D+00 + Vector 66 Occ=0.000000D+00 E= 3.343722D+00 Symmetry=a1 + MO Center= 6.0D-17, 5.0D-17, 1.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 -18.937785 3 N s 3 17.227402 1 N s - 50 -13.803420 3 N s 4 13.271458 1 N s - 8 -12.058330 1 N px 54 -10.046020 3 N px - 11 -4.242588 1 N px 57 -2.549117 3 N px - 26 2.503123 2 O s 23 1.988448 1 N d 2 + 49 -18.937210 3 N s 3 17.224765 1 N s + 50 -13.803471 3 N s 4 13.270619 1 N s + 10 -12.166380 1 N pz 56 -10.135806 3 N pz + 13 -4.280516 1 N pz 59 -2.571863 3 N pz + 26 2.505128 2 O s 21 2.377826 1 N d 0 - Vector 67 Occ=0.000000D+00 E= 3.554315D+00 - MO Center= 8.7D-01, 1.2D-01, 1.8D-11, r^2= 1.2D+00 + Vector 67 Occ=0.000000D+00 E= 3.554313D+00 Symmetry=e + MO Center= 4.0D-17, 4.7D-18, 8.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.744643 1 N d 1 40 -1.192890 2 O d 1 - 56 -1.194685 3 N pz 33 1.142116 2 O pz - 45 1.132159 2 O d 1 17 -0.697754 1 N d 1 - 68 0.624765 3 N d 1 63 -0.380490 3 N d 1 - 36 0.288350 2 O pz 20 -0.232579 1 N d -1 + 22 1.625371 1 N d 1 40 -1.111526 2 O d 1 + 54 -1.102969 3 N px 31 1.054876 2 O px + 45 1.054910 2 O d 1 20 -0.674794 1 N d -1 + 17 -0.650114 1 N d 1 68 0.581936 3 N d 1 + 38 0.461464 2 O d -1 55 -0.457912 3 N py - Vector 68 Occ=0.000000D+00 E= 3.554315D+00 - MO Center= 8.7D-01, 1.2D-01, -1.8D-11, r^2= 1.2D+00 + Vector 68 Occ=0.000000D+00 E= 3.554313D+00 Symmetry=e + MO Center= -1.6D-18, -2.0D-17, 8.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.698911 1 N d -2 55 1.183627 3 N py - 37 -1.161173 2 O d -2 32 -1.132068 2 O py - 42 1.102105 2 O d -2 14 -0.679287 1 N d -2 - 65 0.608177 3 N d -2 23 -0.459964 1 N d 2 - 60 -0.370607 3 N d -2 41 0.316314 2 O d 2 + 20 1.625371 1 N d -1 38 -1.111526 2 O d -1 + 55 1.102969 3 N py 32 -1.054876 2 O py + 43 1.054910 2 O d -1 22 0.674794 1 N d 1 + 15 -0.650114 1 N d -1 66 0.581936 3 N d -1 + 40 -0.461464 2 O d 1 54 -0.457912 3 N px - Vector 69 Occ=0.000000D+00 E= 4.025046D+00 - MO Center= 5.4D-01, 7.2D-02, 2.1D-14, r^2= 1.8D+00 + Vector 69 Occ=0.000000D+00 E= 4.024793D+00 Symmetry=a1 + MO Center= 7.3D-17, 8.0D-17, 5.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 14.110336 1 N s 26 -8.502095 2 O s - 4 5.670821 1 N s 49 -5.438627 3 N s - 31 4.404942 2 O px 27 -3.544200 2 O s - 50 -3.167864 3 N s 54 -2.900986 3 N px - 23 2.251074 1 N d 2 8 1.910531 1 N px + 3 14.108650 1 N s 26 -8.500982 2 O s + 4 5.670182 1 N s 49 -5.438182 3 N s + 33 4.443148 2 O pz 27 -3.543592 2 O s + 50 -3.167766 3 N s 56 -2.926809 3 N pz + 21 2.692919 1 N d 0 10 1.926891 1 N pz center of mass -------------- - x = -0.00040974 y = -0.00005464 z = 0.00000000 + x = 0.00000000 y = 0.00000000 z = -0.00041337 moments of inertia (a.u.) ------------------ - 2.522242247731 -18.925512456862 0.000000000000 - -18.925512456862 142.006729420174 0.000000000000 - 0.000000000000 0.000000000000 144.528971667904 + 144.533924623600 0.000000000000 0.000000000000 + 0.000000000000 144.533924623600 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 Multipole analysis of the density --------------------------------- @@ -2116,19 +2240,19 @@ task dft optimize - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -11.000000 -11.000000 22.000000 - 1 1 0 0 -0.040981 -0.020490 -0.020490 0.000000 - 1 0 1 0 -0.005567 -0.002783 -0.002783 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.041038 -0.020519 -0.020519 -0.000000 - 2 2 0 0 -14.236516 -42.621608 -42.621608 71.006699 - 2 1 1 0 -0.368605 -4.915903 -4.915903 9.463202 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -11.519964 -6.390572 -6.390572 1.261181 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -11.470837 -5.735418 -5.735418 0.000000 + 2 2 0 0 -11.470994 -5.735497 -5.735497 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -11.470994 -5.735497 -5.735497 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -14.285608 -43.277982 -43.277982 72.270355 - Task times cpu: 7.2s wall: 6.4s + Task times cpu: 7.2s wall: 8.3s NWChem Input Module @@ -2141,6 +2265,7 @@ task dft optimize ---------------------------- + no constraints, skipping 0.0000000000000000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -2157,7 +2282,7 @@ task dft optimize initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F - source of zmatrix = + source of zmatrix = autoz ------------------- @@ -2165,7 +2290,16 @@ task dft optimize ------------------- + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + 11 12 + + Variables with the same non-blank name are constrained to be equal + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 @@ -2179,12 +2313,12 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 1.10988193 -1.34458191 0.00000000 - 2 O 8.0000 2.25540893 -1.12730591 0.00000000 - 3 O 8.0000 -0.03654207 -1.57034291 0.00000000 - 4 N 7.0000 -1.18252707 1.33775909 0.00000000 - 5 O 8.0000 -0.00000007 1.49561809 0.00000000 - 6 N 7.0000 -2.30464807 1.18848909 0.00000000 + 1 C 6.0000 -0.26370626 -1.75066634 0.00000000 + 2 O 8.0000 0.66373476 -2.45750607 0.00000000 + 3 O 8.0000 -1.19764867 -1.04859088 0.00000000 + 4 N 7.0000 0.21026047 1.80035295 0.00000000 + 5 O 8.0000 1.11069397 1.01782481 0.00000000 + 6 N 7.0000 -0.64340374 2.54395779 0.00000000 Atomic Mass ----------- @@ -2194,13 +2328,25 @@ task dft optimize N 14.003070 - Effective nuclear repulsion energy (a.u.) 189.7925099705 + Effective nuclear repulsion energy (a.u.) 188.8240081775 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000000 -0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 6 + + Symmetry unique atoms + + 1 2 3 4 5 6 NWChem DFT Module @@ -2218,6 +2364,12 @@ task dft optimize N aug-cc-pvdz 9 23 4s3p2d + Symmetry analysis of basis + -------------------------- + + a' 96 + a" 42 + Caching 1-el integrals itol2e modified to match energy convergence criterion. @@ -2234,12 +2386,12 @@ task dft optimize Beta electrons : 22 Charge : 0 Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off + Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 138 number of shells: 54 - Convergence on energy requested: 1.00D-08 + Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -2275,7 +2427,7 @@ task dft optimize DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. - Damping( 0%) Levelshifting(0.0) DIIS + Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 30 iters 30 iters @@ -2283,11 +2435,11 @@ task dft optimize Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 18 + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-10 Fragment Molecular Orbital Initial Guess @@ -2313,30 +2465,57 @@ task dft optimize nopen 0 nvirtual 58 - Time after variat. SCF: 12.5 - Time prior to 1st pass: 12.5 + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + + !! scf_movecs_sym_adapt: 122 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 126 vectors were symmetry contaminated + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a' + 6 a' 7 a' 8 a" 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a' + 16 a' 17 a' 18 a' 19 a' 20 a' + 21 a' 22 a' 23 a' 24 a' 25 a" + 26 a' 27 a" 28 a' 29 a' 30 a" + 31 a' 32 a' + + Time after variat. SCF: 17.1 + Time prior to 1st pass: 17.1 Grid_pts file = ./xdm1.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 106 Max. recs in file = 270052 + Max. records in memory = 158 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.80 11800000 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 123.34 123340164 + Stack Space remaining (MW): 208.70 208703668 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -373.3066388049 -5.63D+02 2.02D-03 4.82D-03 34.1 - d= 0,ls=0.0,diis 2 -373.3072943307 -6.56D-04 5.20D-04 2.14D-03 43.0 - d= 0,ls=0.0,diis 3 -373.3068108259 4.84D-04 3.08D-04 7.08D-03 51.4 - d= 0,ls=0.0,diis 4 -373.3075180029 -7.07D-04 5.25D-05 1.33D-04 59.7 - d= 0,ls=0.0,diis 5 -373.3075279960 -9.99D-06 2.14D-05 2.97D-05 68.2 - d= 0,ls=0.0,diis 6 -373.3075308596 -2.86D-06 5.23D-06 1.53D-06 77.1 -0 - d= 0,ls=0.0,diis 7 -373.3075309939 -1.34D-07 1.77D-06 1.69D-07 85.8 - d= 0,ls=0.0,diis 8 -373.3075310086 -1.47D-08 3.80D-07 4.47D-09 94.3 - d= 0,ls=0.0,diis 9 -373.3075310089 -3.12D-10 1.52D-07 1.65D-09 102.8 + d= 0,ls=0.0,diis 1 -364.1843334229 -5.53D+02 9.50D-02 2.75D+01 45.0 + d= 0,ls=0.0,diis 2 -372.4176067103 -8.23D+00 2.31D-02 9.44D+00 68.7 + d= 0,ls=0.0,diis 3 -372.1862718248 2.31D-01 1.74D-02 1.13D+01 102.7 + d= 0,ls=0.0,diis 4 -373.0388910086 -8.53D-01 6.30D-03 2.60D+00 127.5 + d= 0,ls=0.0,diis 5 -373.3024882422 -2.64D-01 1.63D-03 4.99D-02 151.2 + d= 0,ls=0.0,diis 6 -373.3048233665 -2.34D-03 9.02D-04 3.04D-02 174.3 + d= 0,ls=0.0,diis 7 -373.3074312398 -2.61D-03 1.91D-04 1.99D-03 196.7 + d= 0,ls=0.0,diis 8 -373.3076079621 -1.77D-04 4.67D-05 8.38D-05 221.7 + d= 0,ls=0.0,diis 9 -373.3076104881 -2.53D-06 2.56D-05 6.57D-05 242.0 + d= 0,ls=0.0,diis 10 -373.3076168466 -6.36D-06 1.90D-06 6.49D-08 264.2 + d= 0,ls=0.0,diis 11 -373.3076168541 -7.58D-09 4.10D-07 3.98D-09 288.9 + d= 0,ls=0.0,diis 12 -373.3076168546 -4.32D-10 1.40D-07 4.08D-10 310.6 + XDM: a1 = 0.62240 a2 (ang) = 1.70680 @@ -2345,1429 +2524,1437 @@ task dft optimize + XDM: volume and moments All results in atomic units. i V alpha M1 M2 M3 - 1 30.3176865168 9.8041541813 4.3833248700 60.2852203770 1189.9511509222 - 2 23.8401201201 5.4121902500 5.2797211776 42.2838692186 444.0686867239 - 3 23.8401201201 5.4121902500 5.2797211776 42.2838692186 444.0686867239 - 4 27.8368098491 7.4232035847 5.0087229957 52.1117163623 745.4912691334 - 5 23.8401201201 5.4121902500 5.2797211776 42.2838692186 444.0686867239 - 6 27.8368098491 7.4232035847 5.0087229957 52.1117163623 745.4912691334 + 1 30.2657184016 9.7873486967 4.3806223024 60.4379031904 1196.2559647309 + 2 23.8274411133 5.4121902500 5.2820000498 42.3392262402 445.2283215244 + 3 23.8274411133 5.4121902500 5.2820000498 42.3392262402 445.2283215244 + 4 27.8138225323 7.4232035847 5.0090463063 52.2158828021 749.7715830462 + 5 23.8274411133 5.4121902500 5.2820000498 42.3392262402 445.2283215244 + 6 27.8138225323 7.4232035847 5.0090463063 52.2158828021 749.7715830462 + XDM: dispersion coefficients All results in atomic units. i j C6 C8 C10 Rc Rvdw - 1 1 2.1487396426E+01 8.8656839315E+02 4.0403477503E+04 6.5864009711E+00 7.3247602817E+00 - 2 1 1.6267770449E+01 5.3102981301E+02 1.9094731498E+04 5.8543813847E+00 6.8691512912E+00 - 2 2 1.4287427740E+01 3.4327251707E+02 8.6556168141E+03 4.9614326023E+00 6.3133799690E+00 - 3 1 1.6267770449E+01 5.3102981301E+02 1.9094731498E+04 5.8543813847E+00 6.8691512912E+00 - 3 2 1.4287427740E+01 3.4327251707E+02 8.6556168141E+03 4.9614326023E+00 6.3133799690E+00 - 3 3 1.4287427740E+01 3.4327251707E+02 8.6556168141E+03 4.9614326023E+00 6.3133799690E+00 - 4 1 1.9570624447E+01 7.0916606647E+02 2.8213176601E+04 6.1629797744E+00 7.0612229289E+00 - 4 2 1.6024516105E+01 4.4258728642E+02 1.3073702413E+04 5.3449577703E+00 6.5520860335E+00 - 4 3 1.6024516105E+01 4.4258728642E+02 1.3073702413E+04 5.3449577703E+00 6.5520860335E+00 - 4 4 1.8590385248E+01 5.8025381956E+02 1.9519768033E+04 5.6930804026E+00 6.7687575599E+00 - 5 1 1.6267770449E+01 5.3102981301E+02 1.9094731498E+04 5.8543813847E+00 6.8691512912E+00 - 5 2 1.4287427740E+01 3.4327251707E+02 8.6556168141E+03 4.9614326023E+00 6.3133799690E+00 - 5 3 1.4287427740E+01 3.4327251707E+02 8.6556168141E+03 4.9614326023E+00 6.3133799690E+00 - 5 4 1.6024516105E+01 4.4258728642E+02 1.3073702413E+04 5.3449577703E+00 6.5520860335E+00 - 5 5 1.4287427740E+01 3.4327251707E+02 8.6556168141E+03 4.9614326023E+00 6.3133799690E+00 - 6 1 1.9570624447E+01 7.0916606647E+02 2.8213176601E+04 6.1629797744E+00 7.0612229289E+00 - 6 2 1.6024516105E+01 4.4258728642E+02 1.3073702413E+04 5.3449577703E+00 6.5520860335E+00 - 6 3 1.6024516105E+01 4.4258728642E+02 1.3073702413E+04 5.3449577703E+00 6.5520860335E+00 - 6 4 1.8590385248E+01 5.8025381956E+02 1.9519768033E+04 5.6930804026E+00 6.7687575599E+00 - 6 5 1.6024516105E+01 4.4258728642E+02 1.3073702413E+04 5.3449577703E+00 6.5520860335E+00 - 6 6 1.8590385248E+01 5.8025381956E+02 1.9519768033E+04 5.6930804026E+00 6.7687575599E+00 -+ XDM dispersion energy (Hy) = -4.004557133822E-03 + 1 1 2.1437338991E+01 8.8729024954E+02 4.0554632051E+04 6.5963914551E+00 7.3309783589E+00 + 2 1 1.6254330501E+01 5.3181904360E+02 1.9167458075E+04 5.8611589382E+00 6.8733696404E+00 + 2 2 1.4293594585E+01 3.4372192117E+02 8.6765884756E+03 4.9639019342E+00 6.3149168812E+00 + 3 1 1.6254330501E+01 5.3181904360E+02 1.9167458075E+04 5.8611589382E+00 6.8733696404E+00 + 3 2 1.4293594585E+01 3.4372192117E+02 8.6765884756E+03 4.9639019342E+00 6.3149168812E+00 + 3 3 1.4293594585E+01 3.4372192117E+02 8.6765884756E+03 4.9639019342E+00 6.3149168812E+00 + 4 1 1.9550495090E+01 7.1029775901E+02 2.8339842606E+04 6.1714793092E+00 7.0665130394E+00 + 4 2 1.6027955017E+01 4.4333498481E+02 1.3125246072E+04 5.3499428313E+00 6.5551887355E+00 + 4 3 1.6027955017E+01 4.4333498481E+02 1.3125246072E+04 5.3499428313E+00 6.5551887355E+00 + 4 4 1.8591585249E+01 5.8141369259E+02 1.9616590490E+04 5.7000533110E+00 6.7730974981E+00 + 5 1 1.6254330501E+01 5.3181904360E+02 1.9167458075E+04 5.8611589382E+00 6.8733696404E+00 + 5 2 1.4293594585E+01 3.4372192117E+02 8.6765884756E+03 4.9639019342E+00 6.3149168812E+00 + 5 3 1.4293594585E+01 3.4372192117E+02 8.6765884756E+03 4.9639019342E+00 6.3149168812E+00 + 5 4 1.6027955017E+01 4.4333498481E+02 1.3125246072E+04 5.3499428313E+00 6.5551887355E+00 + 5 5 1.4293594585E+01 3.4372192117E+02 8.6765884756E+03 4.9639019342E+00 6.3149168812E+00 + 6 1 1.9550495090E+01 7.1029775901E+02 2.8339842606E+04 6.1714793092E+00 7.0665130394E+00 + 6 2 1.6027955017E+01 4.4333498481E+02 1.3125246072E+04 5.3499428313E+00 6.5551887355E+00 + 6 3 1.6027955017E+01 4.4333498481E+02 1.3125246072E+04 5.3499428313E+00 6.5551887355E+00 + 6 4 1.8591585249E+01 5.8141369259E+02 1.9616590490E+04 5.7000533110E+00 6.7730974981E+00 + 6 5 1.6027955017E+01 4.4333498481E+02 1.3125246072E+04 5.3499428313E+00 6.5551887355E+00 + 6 6 1.8591585249E+01 5.8141369259E+02 1.9616590490E+04 5.7000533110E+00 6.7730974981E+00 ++ XDM dispersion energy (Hy) = -3.924263568005E-03 - Total DFT energy = -373.311535565997 - One electron energy = -884.712203526115 - Coulomb energy = 366.404946180628 - Exchange-Corr. energy = -44.792783633840 - Nuclear repulsion energy = 189.792509970464 + Total DFT energy = -373.311541118131 + One electron energy = -882.778839664492 + Coulomb energy = 365.439204134904 + Exchange-Corr. energy = -44.791989502430 + Nuclear repulsion energy = 188.824008177455 - Dispersion correction = -0.004004557134 + Dispersion correction = -0.003924263568 - Numeric. integr. density = 44.000000001226 + Numeric. integr. density = 44.000000001136 - Total iterative time = 95.7s + Total iterative time = 309.5s + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 18.0 18.0 + a" 4.0 4.0 + + DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.926127D+01 - MO Center= -1.7D-04, 1.5D+00, 2.6D-15, r^2= 1.5D-02 + Vector 1 Occ=2.000000D+00 E=-1.926123D+01 Symmetry=a' + MO Center= 1.1D+00, 1.0D+00, -2.8D-19, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 1.006229 5 O s 95 -0.040674 5 O s - 77 0.030462 4 N px + 93 1.006226 5 O s 95 -0.040628 5 O s - Vector 2 Occ=2.000000D+00 E=-1.924076D+01 - MO Center= -2.9D-02, -1.6D+00, 2.9D-15, r^2= 3.3D-02 + Vector 2 Occ=2.000000D+00 E=-1.924074D+01 Symmetry=a' + MO Center= -1.2D+00, -1.1D+00, -6.5D-19, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 1.003752 3 O s 24 0.057625 2 O s - 49 -0.025752 3 O s + 47 1.003855 3 O s 24 0.055680 2 O s + 49 -0.025696 3 O s - Vector 3 Occ=2.000000D+00 E=-1.924049D+01 - MO Center= 2.2D+00, -1.1D+00, -1.8D-14, r^2= 3.3D-02 + Vector 3 Occ=2.000000D+00 E=-1.924047D+01 Symmetry=a' + MO Center= 6.6D-01, -2.5D+00, -2.4D-18, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.003744 2 O s 47 -0.056904 3 O s - 26 -0.026211 2 O s + 24 1.003851 2 O s 47 -0.054957 3 O s + 26 -0.026187 2 O s - Vector 4 Occ=2.000000D+00 E=-1.457531D+01 - MO Center= -1.2D+00, 1.3D+00, -3.4D-16, r^2= 2.0D-02 + Vector 4 Occ=2.000000D+00 E=-1.457532D+01 Symmetry=a' + MO Center= 2.1D-01, 1.8D+00, -1.2D-19, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 1.008722 4 N s 72 -0.064192 4 N s - 118 0.054406 6 N s 73 -0.042206 4 N s - 119 0.040926 6 N s 77 0.026838 4 N px - 123 0.025629 6 N px + 70 1.008710 4 N s 72 -0.063990 4 N s + 118 0.054248 6 N s 73 -0.041987 4 N s + 119 0.040776 6 N s - Vector 5 Occ=2.000000D+00 E=-1.444897D+01 - MO Center= -2.3D+00, 1.2D+00, -3.9D-15, r^2= 2.0D-02 + Vector 5 Occ=2.000000D+00 E=-1.444890D+01 Symmetry=a' + MO Center= -6.4D-01, 2.5D+00, -2.4D-19, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 1.008289 6 N s 118 -0.065998 6 N s - 72 0.042702 4 N s 77 -0.042069 4 N px - 123 -0.036120 6 N px + 116 1.008286 6 N s 118 -0.065998 6 N s + 72 0.042732 4 N s 77 -0.031996 4 N px + 78 0.027837 4 N py 123 -0.027658 6 N px - Vector 6 Occ=2.000000D+00 E=-1.039276D+01 - MO Center= 1.1D+00, -1.3D+00, 2.3D-14, r^2= 2.8D-02 + Vector 6 Occ=2.000000D+00 E=-1.039272D+01 Symmetry=a' + MO Center= -2.6D-01, -1.8D+00, 4.3D-19, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.013880 1 C s 2 0.029656 1 C s + 1 1.013873 1 C s 2 0.029645 1 C s - Vector 7 Occ=2.000000D+00 E=-1.256176D+00 - MO Center= -7.7D-01, 1.4D+00, 1.2D-12, r^2= 6.9D-01 + Vector 7 Occ=2.000000D+00 E=-1.256114D+00 Symmetry=a' + MO Center= 5.3D-01, 1.5D+00, 1.0D-16, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.343381 4 N s 72 0.307626 4 N s - 94 0.303974 5 O s 95 0.266881 5 O s - 97 -0.161646 5 O px 73 0.156796 4 N s - 119 -0.135185 6 N s 117 0.128494 6 N s - 120 0.094839 6 N px 74 0.086763 4 N px + 71 0.343404 4 N s 72 0.307661 4 N s + 94 0.304013 5 O s 95 0.266841 5 O s + 73 0.157587 4 N s 119 -0.135628 6 N s + 117 0.128456 6 N s 97 -0.123461 5 O px + 98 0.106723 5 O py 120 0.072213 6 N px - Vector 8 Occ=2.000000D+00 E=-1.174852D+00 - MO Center= 1.1D+00, -1.3D+00, 2.2D-12, r^2= 1.1D+00 + Vector 8 Occ=2.000000D+00 E=-1.174765D+00 Symmetry=a' + MO Center= -2.7D-01, -1.8D+00, -3.7D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.297004 1 C s 25 0.272613 2 O s - 48 0.272732 3 O s 26 0.244587 2 O s - 49 0.243152 3 O s 3 0.126945 1 C s - 28 -0.120951 2 O px 51 0.120122 3 O px - 18 0.043089 1 C d 2 31 -0.028257 2 O px + 2 0.296972 1 C s 25 0.272605 2 O s + 48 0.272794 3 O s 26 0.244419 2 O s + 49 0.243126 3 O s 3 0.127009 1 C s + 28 -0.098058 2 O px 51 0.098016 3 O px + 29 0.074445 2 O py 52 -0.073494 3 O py - Vector 9 Occ=2.000000D+00 E=-1.135541D+00 - MO Center= 1.1D+00, -1.3D+00, 2.4D-13, r^2= 1.2D+00 + Vector 9 Occ=2.000000D+00 E=-1.135453D+00 Symmetry=a' + MO Center= -2.7D-01, -1.8D+00, 3.9D-30, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.350635 1 C px 25 0.311833 2 O s - 48 -0.312036 3 O s 26 0.256952 2 O s - 49 -0.255815 3 O s 28 -0.129300 2 O px - 51 -0.128177 3 O px 6 0.067621 1 C py - 52 -0.025579 3 O py + 25 0.311884 2 O s 48 -0.312035 3 O s + 5 0.284627 1 C px 26 0.256932 2 O s + 49 -0.255702 3 O s 6 -0.215606 1 C py + 28 -0.104767 2 O px 51 -0.104663 3 O px + 29 0.079670 2 O py 52 0.078313 3 O py - Vector 10 Occ=2.000000D+00 E=-1.100719D+00 - MO Center= -1.4D+00, 1.3D+00, -9.8D-13, r^2= 8.6D-01 + Vector 10 Occ=2.000000D+00 E=-1.100619D+00 Symmetry=a' + MO Center= 4.0D-02, 1.9D+00, -2.5D-17, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.368639 4 N px 118 -0.325146 6 N s - 117 -0.301187 6 N s 95 0.260897 5 O s - 94 0.237368 5 O s 120 -0.207973 6 N px - 71 -0.159834 4 N s 123 -0.105488 6 N px - 97 -0.091241 5 O px 119 -0.070326 6 N s + 118 0.324665 6 N s 117 0.301191 6 N s + 74 -0.280278 4 N px 95 -0.261093 5 O s + 75 0.244364 4 N py 94 -0.237317 5 O s + 71 0.159817 4 N s 120 0.158350 6 N px + 121 -0.137645 6 N py 123 0.079739 6 N px - Vector 11 Occ=2.000000D+00 E=-6.211791D-01 - MO Center= -1.2D-01, 1.5D+00, 3.8D-12, r^2= 1.1D+00 + Vector 11 Occ=2.000000D+00 E=-6.210278D-01 Symmetry=a' + MO Center= 1.0D+00, 1.1D+00, 3.2D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 -0.490890 5 O s 72 0.455570 4 N s - 97 -0.405584 5 O px 73 0.338569 4 N s - 118 -0.330579 6 N s 94 -0.292643 5 O s - 74 0.229075 4 N px 71 0.223212 4 N s - 119 -0.223613 6 N s 96 -0.207669 5 O s + 95 -0.491074 5 O s 72 0.456105 4 N s + 73 0.338311 4 N s 118 -0.331071 6 N s + 97 -0.302756 5 O px 94 -0.292841 5 O s + 98 0.273747 5 O py 71 0.223312 4 N s + 119 -0.224018 6 N s 96 -0.207487 5 O s - Vector 12 Occ=2.000000D+00 E=-5.785901D-01 - MO Center= 6.1D-01, -9.0D-01, -2.8D-11, r^2= 3.6D+00 + Vector 12 Occ=2.000000D+00 E=-5.783502D-01 Symmetry=a' + MO Center= -2.7D-01, -1.2D+00, 7.1D-17, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.314752 3 O px 49 -0.293118 3 O s - 2 0.277688 1 C s 26 -0.267411 2 O s - 28 -0.268431 2 O px 3 0.217002 1 C s - 75 0.201033 4 N py 48 -0.185690 3 O s - 25 -0.175885 2 O s 54 0.145642 3 O px + 49 -0.297396 3 O s 2 0.282782 1 C s + 26 -0.274551 2 O s 51 0.240033 3 O px + 28 -0.234864 2 O px 3 0.221388 1 C s + 52 -0.211069 3 O py 48 -0.189242 3 O s + 25 -0.180269 2 O s 29 0.160567 2 O py - Vector 13 Occ=2.000000D+00 E=-5.735304D-01 - MO Center= -5.6D-01, 8.1D-01, -4.6D-11, r^2= 3.4D+00 + Vector 13 Occ=2.000000D+00 E=-5.733334D-01 Symmetry=a' + MO Center= 2.4D-01, 1.1D+00, -8.2D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.431572 4 N py 98 0.286788 5 O py - 121 0.228639 6 N py 78 0.205703 4 N py - 101 0.183897 5 O py 28 0.161855 2 O px - 26 0.152824 2 O s 2 -0.125998 1 C s - 49 0.124991 3 O s 3 -0.111987 1 C s + 75 0.340109 4 N py 74 0.288838 4 N px + 98 0.212863 5 O py 97 0.201796 5 O px + 121 0.181116 6 N py 78 0.160225 4 N py + 120 0.152631 6 N px 101 0.141087 5 O py + 26 0.139864 2 O s 77 0.139666 4 N px - Vector 14 Occ=2.000000D+00 E=-5.728429D-01 - MO Center= -1.1D+00, 1.3D+00, 2.4D-11, r^2= 1.1D+00 + Vector 14 Occ=2.000000D+00 E=-5.727627D-01 Symmetry=a" + MO Center= 2.9D-01, 1.7D+00, 1.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.491656 4 N pz 99 0.317866 5 O pz - 122 0.262784 6 N pz 79 0.235328 4 N pz - 102 0.202036 5 O pz 125 0.072616 6 N pz - 91 0.048581 4 N d 1 132 -0.032953 6 N d 1 - 114 0.030001 5 O d 1 + 76 0.491762 4 N pz 99 0.317893 5 O pz + 122 0.262792 6 N pz 79 0.235386 4 N pz + 102 0.202018 5 O pz 125 0.072617 6 N pz + 91 0.036776 4 N d 1 89 0.032405 4 N d -1 + 132 -0.025084 6 N d 1 - Vector 15 Occ=2.000000D+00 E=-5.335323D-01 - MO Center= 1.2D+00, -1.3D+00, -5.5D-11, r^2= 2.3D+00 + Vector 15 Occ=2.000000D+00 E=-5.334859D-01 Symmetry=a' + MO Center= -2.2D-01, -1.8D+00, 5.3D-18, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.390739 2 O px 5 0.374827 1 C px - 51 -0.374226 3 O px 26 -0.298921 2 O s - 49 0.282928 3 O s 27 -0.152003 2 O s - 50 0.150351 3 O s 25 -0.147982 2 O s - 48 0.138482 3 O s 31 -0.136387 2 O px + 28 -0.320246 2 O px 51 -0.310496 3 O px + 5 0.298691 1 C px 26 -0.298777 2 O s + 49 0.283246 3 O s 29 0.238084 2 O py + 6 -0.234924 1 C py 52 0.225581 3 O py + 27 -0.151735 2 O s 50 0.150546 3 O s - Vector 16 Occ=2.000000D+00 E=-5.260541D-01 - MO Center= 1.1D+00, -1.3D+00, -3.6D-11, r^2= 1.4D+00 + Vector 16 Occ=2.000000D+00 E=-5.259753D-01 Symmetry=a" + MO Center= -2.7D-01, -1.7D+00, 1.5D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.409982 1 C pz 53 0.350136 3 O pz - 30 0.348145 2 O pz 56 0.200542 3 O pz - 33 0.198553 2 O pz 10 0.122005 1 C pz + 7 0.410020 1 C pz 53 0.350156 3 O pz + 30 0.348209 2 O pz 56 0.200511 3 O pz + 33 0.198600 2 O pz 10 0.122038 1 C pz - Vector 17 Occ=2.000000D+00 E=-5.245368D-01 - MO Center= 1.0D+00, -1.3D+00, -4.6D-12, r^2= 1.8D+00 + Vector 17 Occ=2.000000D+00 E=-5.246768D-01 Symmetry=a' + MO Center= -2.6D-01, -1.6D+00, -2.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.397939 1 C py 29 0.337419 2 O py - 52 0.336327 3 O py 32 0.195417 2 O py - 55 0.194477 3 O py 9 0.111656 1 C py - 75 0.095660 4 N py 51 -0.071886 3 O px - 5 -0.071020 1 C px 28 -0.070516 2 O px + 6 0.321158 1 C py 29 0.276846 2 O py + 52 0.277370 3 O py 5 0.247041 1 C px + 28 0.206210 2 O px 51 0.205235 3 O px + 55 0.160186 3 O py 32 0.158583 2 O py + 31 0.120473 2 O px 54 0.118562 3 O px - Vector 18 Occ=2.000000D+00 E=-4.902060D-01 - MO Center= -2.4D+00, 1.2D+00, -2.3D-11, r^2= 1.2D+00 + Vector 18 Occ=2.000000D+00 E=-4.901775D-01 Symmetry=a' + MO Center= -6.9D-01, 2.6D+00, -3.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.525815 6 N s 120 -0.431434 6 N px - 117 0.300167 6 N s 119 0.283983 6 N s - 74 0.245124 4 N px 73 -0.176194 4 N s - 97 -0.167983 5 O px 72 -0.163086 4 N s - 123 -0.137106 6 N px 71 -0.124596 4 N s + 118 0.526191 6 N s 120 -0.327265 6 N px + 117 0.300219 6 N s 121 0.286594 6 N py + 119 0.284511 6 N s 74 0.186721 4 N px + 73 -0.177807 4 N s 72 -0.163531 4 N s + 75 -0.162293 4 N py 97 -0.128244 5 O px - Vector 19 Occ=2.000000D+00 E=-3.841815D-01 - MO Center= 1.1D+00, -1.3D+00, -6.7D-11, r^2= 2.0D+00 + Vector 19 Occ=2.000000D+00 E=-3.841230D-01 Symmetry=a' + MO Center= -2.6D-01, -1.7D+00, 1.3D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.460800 2 O py 52 -0.455934 3 O py - 32 0.267187 2 O py 55 -0.267039 3 O py - 51 0.089632 3 O px 28 -0.086595 2 O px - 14 0.080046 1 C d -2 54 0.055248 3 O px - 31 -0.050702 2 O px 35 0.047758 2 O py + 29 0.372451 2 O py 52 -0.371191 3 O py + 28 0.284738 2 O px 51 -0.279224 3 O px + 55 -0.219301 3 O py 32 0.216356 2 O py + 31 0.164788 2 O px 54 -0.161682 3 O px + 18 0.083030 1 C d 2 58 -0.041248 3 O py - Vector 20 Occ=2.000000D+00 E=-3.840782D-01 - MO Center= 1.1D+00, -1.3D+00, 5.0D-13, r^2= 1.9D+00 + Vector 20 Occ=2.000000D+00 E=-3.840057D-01 Symmetry=a" + MO Center= -2.7D-01, -1.8D+00, -4.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.468402 2 O pz 53 -0.467518 3 O pz - 56 -0.272449 3 O pz 33 0.270974 2 O pz - 17 -0.085182 1 C d 1 59 -0.050445 3 O pz - 36 0.047693 2 O pz 22 -0.037716 1 C d 1 + 30 0.468414 2 O pz 53 -0.467538 3 O pz + 33 0.271024 2 O pz 56 -0.272377 3 O pz + 17 -0.069246 1 C d 1 15 -0.052301 1 C d -1 + 59 -0.050401 3 O pz 36 0.047752 2 O pz + 22 -0.030455 1 C d 1 - Vector 21 Occ=2.000000D+00 E=-3.563363D-01 - MO Center= -9.3D-01, 1.4D+00, -4.0D-11, r^2= 1.9D+00 + Vector 21 Occ=2.000000D+00 E=-3.562096D-01 Symmetry=a' + MO Center= 3.9D-01, 1.6D+00, -2.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.513357 5 O py 121 -0.397162 6 N py - 101 0.330540 5 O py 124 -0.223744 6 N py - 75 -0.124957 4 N py 104 0.082483 5 O py - 78 -0.079887 4 N py 97 -0.066231 5 O px - 52 0.057255 3 O py 83 0.055088 4 N d -2 + 98 0.389216 5 O py 97 0.341032 5 O px + 121 -0.301869 6 N py 120 -0.263518 6 N px + 101 0.254595 5 O py 100 0.215703 5 O px + 124 -0.168191 6 N py 123 -0.150062 6 N px + 75 -0.094129 4 N py 74 -0.083367 4 N px - Vector 22 Occ=2.000000D+00 E=-3.562785D-01 - MO Center= -9.4D-01, 1.4D+00, 3.2D-11, r^2= 1.8D+00 + Vector 22 Occ=2.000000D+00 E=-3.561754D-01 Symmetry=a" + MO Center= 4.0D-01, 1.6D+00, 2.2D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 0.518052 5 O pz 122 -0.403064 6 N pz - 102 0.332219 5 O pz 125 -0.225764 6 N pz - 76 -0.126480 4 N pz 105 0.080825 5 O pz - 79 -0.079032 4 N pz 86 -0.056826 4 N d 1 - 91 -0.036542 4 N d 1 128 -0.035916 6 N pz + 99 0.518043 5 O pz 122 -0.403117 6 N pz + 102 0.332140 5 O pz 125 -0.225889 6 N pz + 76 -0.126364 4 N pz 105 0.080828 5 O pz + 79 -0.078944 4 N pz 86 -0.043253 4 N d 1 + 84 -0.037643 4 N d -1 128 -0.035976 6 N pz - Vector 23 Occ=0.000000D+00 E=-3.754806D-02 - MO Center= -1.4D+00, 1.1D+00, -1.5D-10, r^2= 3.2D+00 + Vector 23 Occ=0.000000D+00 E=-3.743100D-02 Symmetry=a' + MO Center= -1.2D-01, 1.8D+00, -6.4D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.517939 1 C s 75 0.509870 4 N py - 78 0.452940 4 N py 127 -0.440130 6 N py - 121 -0.419099 6 N py 81 0.416814 4 N py - 124 -0.396220 6 N py 98 -0.275253 5 O py - 104 -0.250169 5 O py 101 -0.245945 5 O py + 4 0.517083 1 C s 75 0.383794 4 N py + 81 0.381051 4 N py 78 0.357593 4 N py + 74 0.342082 4 N px 126 -0.328677 6 N px + 121 -0.312128 6 N py 127 -0.295040 6 N py + 77 0.289303 4 N px 120 -0.283378 6 N px - Vector 24 Occ=0.000000D+00 E=-3.602033D-02 - MO Center= -1.5D+00, 1.3D+00, -9.9D-10, r^2= 2.1D+00 + Vector 24 Occ=0.000000D+00 E=-3.599391D-02 Symmetry=a" + MO Center= -7.5D-02, 2.0D+00, 8.7D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.533587 4 N pz 79 0.481590 4 N pz - 128 -0.465050 6 N pz 82 0.445177 4 N pz - 122 -0.435891 6 N pz 125 -0.406122 6 N pz - 99 -0.300132 5 O pz 105 -0.282135 5 O pz - 102 -0.267244 5 O pz 13 -0.065223 1 C pz + 76 0.533615 4 N pz 79 0.481610 4 N pz + 128 -0.465079 6 N pz 82 0.444898 4 N pz + 122 -0.435806 6 N pz 125 -0.406024 6 N pz + 99 -0.300302 5 O pz 105 -0.282279 5 O pz + 102 -0.267339 5 O pz 13 -0.063977 1 C pz - Vector 25 Occ=0.000000D+00 E=-2.069320D-02 - MO Center= 4.5D-01, -5.4D-01, -6.2D-09, r^2= 9.1D+00 + Vector 25 Occ=0.000000D+00 E=-2.086768D-02 Symmetry=a' + MO Center= -9.9D-02, -7.0D-01, -9.4D-15, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.191040 4 N s 4 1.866311 1 C s - 96 -1.131356 5 O s 50 -0.766866 3 O s - 119 -0.751093 6 N s 27 -0.724154 2 O s - 3 0.616429 1 C s 126 -0.347640 6 N px - 103 0.297570 5 O px 95 -0.291276 5 O s + 73 2.172639 4 N s 4 1.859371 1 C s + 96 -1.124871 5 O s 50 -0.764103 3 O s + 119 -0.733365 6 N s 27 -0.719687 2 O s + 3 0.616184 1 C s 103 0.313865 5 O px + 127 0.298563 6 N py 95 -0.291092 5 O s - Vector 26 Occ=0.000000D+00 E= 1.402485D-02 - MO Center= 2.8D-01, -3.2D-01, 1.2D-09, r^2= 1.1D+01 + Vector 26 Occ=0.000000D+00 E= 1.369646D-02 Symmetry=a' + MO Center= -3.9D-02, -3.5D-01, 3.9D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.037694 4 N s 119 -2.024476 6 N s - 96 -1.518977 5 O s 126 -0.736676 6 N px - 12 0.668470 1 C py 4 -0.624245 1 C s - 103 0.488992 5 O px 11 -0.468381 1 C px - 27 0.428347 2 O s 35 -0.362858 2 O py + 73 4.223967 4 N s 119 -2.134173 6 N s + 96 -1.564251 5 O s 12 0.790908 1 C py + 4 -0.669306 1 C s 126 -0.587095 6 N px + 127 0.503925 6 N py 27 0.451202 2 O s + 103 0.394980 5 O px 95 -0.343021 5 O s - Vector 27 Occ=0.000000D+00 E= 1.442240D-02 - MO Center= 1.1D+00, -1.3D+00, -4.1D-09, r^2= 2.1D+00 + Vector 27 Occ=0.000000D+00 E= 1.445245D-02 Symmetry=a" + MO Center= -2.6D-01, -1.7D+00, -4.2D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.660195 1 C pz 7 0.584780 1 C pz - 13 0.578528 1 C pz 30 -0.365295 2 O pz - 53 -0.362058 3 O pz 36 -0.357773 2 O pz - 59 -0.357670 3 O pz 33 -0.346849 2 O pz - 56 -0.345569 3 O pz 128 -0.034871 6 N pz + 10 0.660120 1 C pz 7 0.584646 1 C pz + 13 0.579243 1 C pz 30 -0.365247 2 O pz + 53 -0.362197 3 O pz 36 -0.357826 2 O pz + 59 -0.357817 3 O pz 33 -0.346784 2 O pz + 56 -0.345583 3 O pz 128 -0.032285 6 N pz - Vector 28 Occ=0.000000D+00 E= 1.743558D-02 - MO Center= 5.8D-01, -7.4D-01, -7.6D-09, r^2= 6.5D+00 + Vector 28 Occ=0.000000D+00 E= 1.714618D-02 Symmetry=a' + MO Center= -1.7D-01, -1.0D+00, 3.7D-15, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.109094 4 N s 119 -2.588729 6 N s - 96 -1.093406 5 O s 126 -0.743295 6 N px - 4 -0.693879 1 C s 80 -0.593809 4 N px - 6 -0.524738 1 C py 9 -0.517221 1 C py - 103 0.447212 5 O px 27 0.435395 2 O s + 73 3.969443 4 N s 119 -2.517258 6 N s + 96 -1.036413 5 O s 4 -0.663363 1 C s + 126 -0.608364 6 N px 81 0.458482 4 N py + 6 -0.428720 1 C py 127 0.421515 6 N py + 27 0.416112 2 O s 9 -0.384558 1 C py - Vector 29 Occ=0.000000D+00 E= 4.282934D-02 - MO Center= 1.5D-01, -6.9D-01, 4.7D-11, r^2= 1.6D+01 + Vector 29 Occ=0.000000D+00 E= 4.278026D-02 Symmetry=a' + MO Center= -4.1D-01, -5.9D-01, -3.0D-15, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 6.316763 6 N s 73 -5.364017 4 N s - 80 2.605909 4 N px 126 1.642697 6 N px - 11 1.547080 1 C px 50 1.423440 3 O s - 27 -1.121597 2 O s 96 -1.052790 5 O s - 12 0.692084 1 C py 118 0.631198 6 N s + 119 6.239294 6 N s 73 -5.271376 4 N s + 81 -1.947194 4 N py 80 1.722687 4 N px + 11 1.545679 1 C px 50 1.426339 3 O s + 126 1.328369 6 N px 27 -1.119752 2 O s + 96 -1.066376 5 O s 127 -0.981101 6 N py - Vector 30 Occ=0.000000D+00 E= 4.420894D-02 - MO Center= 6.8D-01, -9.9D-01, 1.7D-09, r^2= 1.1D+01 + Vector 30 Occ=0.000000D+00 E= 4.425030D-02 Symmetry=a" + MO Center= -2.8D-01, -1.2D+00, 1.2D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.343526 1 C pz 82 0.307567 4 N pz - 36 -0.269395 2 O pz 59 -0.253344 3 O pz - 7 -0.236953 1 C pz 10 -0.186007 1 C pz - 125 -0.119681 6 N pz 105 -0.110713 5 O pz - 122 -0.098786 6 N pz 99 -0.097647 5 O pz + 13 1.341251 1 C pz 82 0.317384 4 N pz + 36 -0.268970 2 O pz 59 -0.250106 3 O pz + 7 -0.237373 1 C pz 10 -0.187156 1 C pz + 125 -0.119317 6 N pz 105 -0.110678 5 O pz + 99 -0.097247 5 O pz 122 -0.097348 6 N pz - Vector 31 Occ=0.000000D+00 E= 6.688124D-02 - MO Center= -1.5D+00, 2.4D-01, -1.2D-08, r^2= 2.0D+01 + Vector 31 Occ=0.000000D+00 E= 6.653021D-02 Symmetry=a' + MO Center= -8.5D-01, 1.3D+00, -6.9D-17, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.876368 4 N s 119 -12.277535 6 N s - 80 -4.069457 4 N px 126 -3.621029 6 N px - 11 1.251019 1 C px 118 -1.101725 6 N s - 27 -0.996316 2 O s 72 0.981177 4 N s - 50 0.751894 3 O s 77 -0.636242 4 N px + 73 12.737650 4 N s 119 -12.002430 6 N s + 80 -3.014660 4 N px 81 2.579694 4 N py + 126 -2.575883 6 N px 127 2.476018 6 N py + 118 -1.082198 6 N s 12 -1.059913 1 C py + 27 -0.963548 2 O s 72 0.968089 4 N s - Vector 32 Occ=0.000000D+00 E= 6.945523D-02 - MO Center= 3.7D-01, -6.6D-01, -2.9D-09, r^2= 1.7D+01 + Vector 32 Occ=0.000000D+00 E= 6.922212D-02 Symmetry=a' + MO Center= -2.5D-01, -6.3D-01, -2.8D-15, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 6.538388 6 N s 80 3.508970 4 N px - 73 -3.238469 4 N s 96 -2.259348 5 O s - 12 -2.132865 1 C py 4 -1.881829 1 C s - 126 1.340925 6 N px 81 1.118197 4 N py - 50 0.739926 3 O s 27 0.663766 2 O s + 119 7.032547 6 N s 73 -3.804372 4 N s + 80 3.261308 4 N px 96 -2.250355 5 O s + 81 -1.985553 4 N py 4 -1.823711 1 C s + 12 -1.724841 1 C py 11 -1.279021 1 C px + 126 1.156299 6 N px 127 -0.981965 6 N py - Vector 33 Occ=0.000000D+00 E= 9.107240D-02 - MO Center= -1.0D+00, 7.1D-01, 4.3D-09, r^2= 1.2D+01 + Vector 33 Occ=0.000000D+00 E= 9.065676D-02 Symmetry=a" + MO Center= -1.4D-01, 1.2D+00, 1.4D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.732428 1 C pz 128 -0.554021 6 N pz - 82 -0.541797 4 N pz 125 0.328291 6 N pz - 59 -0.236261 3 O pz 122 0.211254 6 N pz - 99 0.118028 5 O pz 10 -0.094752 1 C pz - 91 -0.089244 4 N d 1 7 -0.088044 1 C pz + 13 0.727472 1 C pz 128 -0.554361 6 N pz + 82 -0.537689 4 N pz 125 0.327865 6 N pz + 59 -0.242719 3 O pz 122 0.211541 6 N pz + 99 0.118553 5 O pz 10 -0.092933 1 C pz + 7 -0.088109 1 C pz 105 -0.083055 5 O pz - Vector 34 Occ=0.000000D+00 E= 1.104626D-01 - MO Center= -3.8D-01, 2.9D-01, 1.5D-09, r^2= 1.4D+01 + Vector 34 Occ=0.000000D+00 E= 1.104260D-01 Symmetry=a' + MO Center= -1.1D-01, 4.5D-01, -1.2D-15, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.580613 5 O s 73 -2.213006 4 N s - 80 -1.814357 4 N px 103 -1.036595 5 O px - 127 0.949142 6 N py 3 -0.856627 1 C s - 50 0.767668 3 O s 119 -0.736458 6 N s - 27 0.710624 2 O s 12 0.699811 1 C py + 96 2.345379 5 O s 73 -1.660231 4 N s + 80 -1.590523 4 N px 119 -1.043027 6 N s + 81 0.939514 4 N py 3 -0.889139 1 C s + 126 0.860421 6 N px 27 0.810452 2 O s + 50 0.748507 3 O s 104 0.712948 5 O py - Vector 35 Occ=0.000000D+00 E= 1.193672D-01 - MO Center= -9.5D-02, 3.4D-01, -3.8D-09, r^2= 1.5D+01 + Vector 35 Occ=0.000000D+00 E= 1.180664D-01 Symmetry=a' + MO Center= 2.3D-01, 3.5D-01, 4.2D-16, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.406824 4 N s 119 -3.698273 6 N s - 96 -2.954955 5 O s 126 -2.011336 6 N px - 27 1.394786 2 O s 4 -1.076317 1 C s - 103 1.078876 5 O px 80 0.807703 4 N px - 81 -0.711764 4 N py 34 -0.702558 2 O px + 73 6.557849 4 N s 119 -3.724474 6 N s + 96 -3.081054 5 O s 127 1.823479 6 N py + 27 1.244566 2 O s 103 1.217186 5 O px + 81 -1.071480 4 N py 126 -1.004872 6 N px + 4 -0.877947 1 C s 35 0.715358 2 O py - Vector 36 Occ=0.000000D+00 E= 1.272389D-01 - MO Center= -1.9D-01, 3.3D-01, 3.7D-09, r^2= 1.2D+01 + Vector 36 Occ=0.000000D+00 E= 1.270455D-01 Symmetry=a' + MO Center= 1.2D-01, 3.0D-01, 3.0D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.539147 1 C s 73 -2.553258 4 N s - 27 -2.303122 2 O s 50 -2.225623 3 O s - 3 1.384270 1 C s 34 1.066050 2 O px - 12 1.044957 1 C py 11 -0.992431 1 C px - 81 0.834070 4 N py 80 -0.729573 4 N px + 4 4.506103 1 C s 73 -2.543142 4 N s + 27 -2.319309 2 O s 50 -2.238641 3 O s + 12 1.432482 1 C py 3 1.407380 1 C s + 81 1.111310 4 N py 35 -0.859367 2 O py + 34 0.679798 2 O px 119 0.594886 6 N s - Vector 37 Occ=0.000000D+00 E= 1.320055D-01 - MO Center= -5.9D-01, 3.8D-01, -2.1D-09, r^2= 1.2D+01 + Vector 37 Occ=0.000000D+00 E= 1.324612D-01 Symmetry=a" + MO Center= -1.0D-01, 7.2D-01, -8.2D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 82 1.437192 4 N pz 128 -1.421625 6 N pz - 59 -0.767680 3 O pz 36 0.684782 2 O pz - 105 0.392587 5 O pz 13 -0.286409 1 C pz - 22 0.282804 1 C d 1 91 0.221255 4 N d 1 - 99 -0.120824 5 O pz 137 0.107362 6 N d 1 + 82 1.426071 4 N pz 128 -1.427979 6 N pz + 59 -0.760244 3 O pz 36 0.679889 2 O pz + 105 0.403304 5 O pz 13 -0.286493 1 C pz + 20 0.218817 1 C d -1 22 0.179378 1 C d 1 + 89 0.156864 4 N d -1 91 0.157343 4 N d 1 - Vector 38 Occ=0.000000D+00 E= 1.449564D-01 - MO Center= -1.6D-01, -1.6D-01, 3.1D-10, r^2= 1.2D+01 + Vector 38 Occ=0.000000D+00 E= 1.452731D-01 Symmetry=a' + MO Center= -2.0D-01, 7.8D-02, -4.6D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.005639 1 C s 50 -2.798007 3 O s - 81 -2.667327 4 N py 73 2.121373 4 N s - 27 -2.077897 2 O s 127 1.527455 6 N py - 119 -1.368751 6 N s 3 0.977658 1 C s - 104 0.547356 5 O py 23 0.500777 1 C d 2 + 4 2.990966 1 C s 50 -2.717338 3 O s + 27 -2.099740 2 O s 80 -1.949180 4 N px + 81 -1.809057 4 N py 73 1.790984 4 N s + 127 1.333705 6 N py 119 -1.262079 6 N s + 3 0.986014 1 C s 126 0.898576 6 N px - Vector 39 Occ=0.000000D+00 E= 1.502727D-01 - MO Center= 2.5D-01, -5.4D-02, 5.2D-09, r^2= 1.4D+01 + Vector 39 Occ=0.000000D+00 E= 1.500606D-01 Symmetry=a' + MO Center= 1.3D-01, -2.9D-01, 1.2D-15, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.506828 5 O s 80 -2.219357 4 N px - 119 -1.410027 6 N s 4 -1.383545 1 C s - 35 1.070853 2 O py 81 -0.977509 4 N py - 127 0.952281 6 N py 50 0.921299 3 O s - 27 0.657372 2 O s 58 -0.608008 3 O py + 96 2.486498 5 O s 80 -2.114287 4 N px + 4 -1.589205 1 C s 119 -1.401245 6 N s + 34 1.079579 2 O px 81 1.081606 4 N py + 50 1.070614 3 O s 126 1.008466 6 N px + 27 0.788016 2 O s 57 -0.494297 3 O px - Vector 40 Occ=0.000000D+00 E= 1.547781D-01 - MO Center= -2.3D-01, -3.7D-01, 9.8D-09, r^2= 1.4D+01 + Vector 40 Occ=0.000000D+00 E= 1.540523D-01 Symmetry=a" + MO Center= -4.3D-01, -1.1D-01, -3.7D-16, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -1.616649 6 N pz 82 1.494418 4 N pz - 59 1.072895 3 O pz 36 -1.026655 2 O pz - 22 -0.400050 1 C d 1 105 -0.223096 5 O pz - 125 0.130324 6 N pz 122 0.120908 6 N pz - 30 0.117122 2 O pz 20 0.115949 1 C d -1 + 128 -1.597694 6 N pz 82 1.480278 4 N pz + 59 1.072492 3 O pz 36 -1.029246 2 O pz + 22 -0.353516 1 C d 1 105 -0.228618 5 O pz + 20 -0.219931 1 C d -1 125 0.130227 6 N pz + 122 0.121106 6 N pz 30 0.117108 2 O pz - Vector 41 Occ=0.000000D+00 E= 1.891208D-01 - MO Center= 2.0D-02, 1.6D-01, 9.3D-10, r^2= 1.1D+01 + Vector 41 Occ=0.000000D+00 E= 1.888996D-01 Symmetry=a' + MO Center= 1.4D-01, 1.1D-01, -1.0D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.411532 4 N s 96 -5.691816 5 O s - 4 -3.862740 1 C s 80 3.574780 4 N px - 81 -2.047946 4 N py 50 1.472904 3 O s - 58 -1.145120 3 O py 27 1.065347 2 O s - 127 1.051601 6 N py 103 1.035791 5 O px + 73 7.101818 4 N s 96 -5.663366 5 O s + 81 -4.073228 4 N py 4 -3.773945 1 C s + 50 1.519509 3 O s 58 -1.373175 3 O py + 127 1.373473 6 N py 27 1.021363 2 O s + 80 0.889875 4 N px 104 -0.719931 5 O py - Vector 42 Occ=0.000000D+00 E= 2.039821D-01 - MO Center= 3.4D-03, 6.1D-02, -1.7D-09, r^2= 1.3D+01 + Vector 42 Occ=0.000000D+00 E= 2.029582D-01 Symmetry=a' + MO Center= 6.0D-02, 4.4D-02, -2.3D-16, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.886657 2 O px 57 1.819606 3 O px - 27 -1.614920 2 O s 81 1.470904 4 N py - 103 -1.440647 5 O px 11 -1.399115 1 C px - 119 -1.368370 6 N s 96 1.279074 5 O s - 50 1.175195 3 O s 127 -1.176393 6 N py + 27 1.570032 2 O s 34 -1.574147 2 O px + 126 1.502277 6 N px 80 -1.366276 4 N px + 58 1.358993 3 O py 96 -1.289241 5 O s + 103 1.258162 5 O px 12 -1.236827 1 C py + 119 1.217118 6 N s 57 -1.153829 3 O px - Vector 43 Occ=0.000000D+00 E= 2.086436D-01 - MO Center= 3.5D-01, -3.3D-01, -3.8D-08, r^2= 1.2D+01 + Vector 43 Occ=0.000000D+00 E= 2.091274D-01 Symmetry=a" + MO Center= -1.6D-02, -4.8D-01, 3.9D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 82 2.970803 4 N pz 13 2.166829 1 C pz - 105 -1.952092 5 O pz 59 -1.795605 3 O pz - 128 -1.539448 6 N pz 36 -1.370132 2 O pz - 10 0.376198 1 C pz 20 -0.166731 1 C d -1 - 33 0.148124 2 O pz 102 0.138810 5 O pz + 82 3.002536 4 N pz 13 2.164718 1 C pz + 105 -1.965275 5 O pz 59 -1.795159 3 O pz + 128 -1.562313 6 N pz 36 -1.365749 2 O pz + 10 0.373685 1 C pz 22 0.154821 1 C d 1 + 33 0.149068 2 O pz 102 0.138395 5 O pz - Vector 44 Occ=0.000000D+00 E= 2.116953D-01 - MO Center= -4.0D-01, 1.1D-01, 3.8D-08, r^2= 1.4D+01 + Vector 44 Occ=0.000000D+00 E= 2.101835D-01 Symmetry=a' + MO Center= -2.1D-01, 3.9D-01, -3.9D-14, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.991735 4 N s 119 -5.269218 6 N s - 80 -2.836646 4 N px 127 -2.035749 6 N py - 81 1.914696 4 N py 35 1.290898 2 O py - 57 1.126454 3 O px 104 -1.085594 5 O py - 12 -0.946094 1 C py 103 0.865752 5 O px + 73 6.698976 4 N s 119 -4.995071 6 N s + 81 3.284233 4 N py 126 -1.682318 6 N px + 104 -1.342117 5 O py 35 1.109647 2 O py + 127 -1.110014 6 N py 58 -0.895786 3 O py + 12 -0.880613 1 C py 34 0.736531 2 O px - Vector 45 Occ=0.000000D+00 E= 2.228768D-01 - MO Center= 1.9D-01, -3.7D-01, 1.4D-09, r^2= 1.2D+01 + Vector 45 Occ=0.000000D+00 E= 2.230676D-01 Symmetry=a' + MO Center= -2.1D-01, -5.0D-01, 1.3D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 5.904063 6 N s 73 -4.627914 4 N s - 80 4.229305 4 N px 57 -2.203342 3 O px - 58 -2.213565 3 O py 34 -1.965659 2 O px - 11 1.910753 1 C px 104 -1.854156 5 O py - 50 -1.774924 3 O s 103 -1.754796 5 O px + 119 5.463120 6 N s 73 -4.260738 4 N s + 80 3.729353 4 N px 57 -3.140148 3 O px + 103 -2.433214 5 O px 11 2.313780 1 C px + 81 -1.878382 4 N py 34 -1.850601 2 O px + 50 -1.804131 3 O s 27 1.400717 2 O s - Vector 46 Occ=0.000000D+00 E= 2.264958D-01 - MO Center= 4.1D-01, 2.2D-01, -1.3D-08, r^2= 1.4D+01 + Vector 46 Occ=0.000000D+00 E= 2.261370D-01 Symmetry=a" + MO Center= 4.3D-01, -1.7D-01, -5.1D-16, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 82 4.121709 4 N pz 105 -2.400251 5 O pz - 128 -2.213300 6 N pz 13 -1.724494 1 C pz - 36 1.672373 2 O pz 59 0.848752 3 O pz - 10 -0.231152 1 C pz 56 -0.169483 3 O pz - 22 0.142471 1 C d 1 102 0.135831 5 O pz + 82 4.089534 4 N pz 105 -2.375308 5 O pz + 128 -2.203003 6 N pz 13 -1.731270 1 C pz + 36 1.674096 2 O pz 59 0.863410 3 O pz + 10 -0.236852 1 C pz 22 0.175445 1 C d 1 + 56 -0.169016 3 O pz 102 0.134666 5 O pz - Vector 47 Occ=0.000000D+00 E= 2.326927D-01 - MO Center= 2.4D-01, -9.7D-01, 1.6D-08, r^2= 1.2D+01 + Vector 47 Occ=0.000000D+00 E= 2.315681D-01 Symmetry=a' + MO Center= -4.7D-01, -6.9D-01, 3.8D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 5.906673 6 N s 80 4.893309 4 N px - 73 -4.508780 4 N s 12 -2.484979 1 C py - 58 1.802726 3 O py 57 -1.393989 3 O px - 35 1.341582 2 O py 81 1.078239 4 N py - 104 -1.066715 5 O py 96 -0.996207 5 O s + 119 5.610023 6 N s 73 -4.317067 4 N s + 80 4.152544 4 N px 81 -2.776210 4 N py + 58 2.183939 3 O py 12 -2.077619 1 C py + 103 -1.539731 5 O px 11 -1.264563 1 C px + 35 1.000021 2 O py 96 -0.895275 5 O s - Vector 48 Occ=0.000000D+00 E= 2.514941D-01 - MO Center= 8.7D-01, -6.1D-01, -3.7D-10, r^2= 1.4D+01 + Vector 48 Occ=0.000000D+00 E= 2.517090D-01 Symmetry=a' + MO Center= 1.4D-01, -1.1D+00, 3.6D-16, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.778135 4 N s 119 -8.318916 6 N s - 50 -3.659629 3 O s 11 -2.985198 1 C px - 27 2.897140 2 O s 80 -2.600523 4 N px - 81 2.424373 4 N py 103 2.009266 5 O px - 104 -1.995282 5 O py 126 -1.602194 6 N px + 73 8.767333 4 N s 119 -8.300429 6 N s + 50 -3.656887 3 O s 81 3.594834 4 N py + 27 2.864381 2 O s 104 -2.814833 5 O py + 11 -2.222385 1 C px 12 2.022156 1 C py + 126 -1.873055 6 N px 35 -1.363863 2 O py - Vector 49 Occ=0.000000D+00 E= 2.786045D-01 - MO Center= -2.5D+00, 9.7D-01, -1.9D-11, r^2= 1.2D+01 + Vector 49 Occ=0.000000D+00 E= 2.782635D-01 Symmetry=a' + MO Center= -9.5D-01, 2.5D+00, -8.2D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 -40.695332 6 N s 73 39.465151 4 N s - 80 -13.827181 4 N px 126 -8.377412 6 N px - 81 -2.482717 4 N py 72 2.421343 4 N s - 118 -2.310760 6 N s 123 -2.316653 6 N px - 77 -2.283422 4 N px 103 1.970653 5 O px + 119 -40.617443 6 N s 73 39.360831 4 N s + 80 -10.960650 4 N px 81 8.823547 4 N py + 126 -6.264777 6 N px 127 5.589072 6 N py + 72 2.402155 4 N s 118 -2.285235 6 N s + 103 2.176367 5 O px 123 -1.791494 6 N px - Vector 50 Occ=0.000000D+00 E= 2.991490D-01 - MO Center= 4.7D-01, 1.2D-01, -1.3D-09, r^2= 1.2D+01 + Vector 50 Occ=0.000000D+00 E= 2.980504D-01 Symmetry=a' + MO Center= 3.5D-01, -2.9D-01, -2.1D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 81 -4.464840 4 N py 27 4.429954 2 O s - 50 -4.451474 3 O s 119 -3.973516 6 N s - 73 3.113594 4 N s 104 2.659935 5 O py - 127 1.871990 6 N py 8 -1.706484 1 C px - 34 -1.713970 2 O px 103 -1.570852 5 O px + 119 4.933776 6 N s 50 4.396577 3 O s + 27 -4.340884 2 O s 73 -4.328368 4 N s + 80 3.807123 4 N px 104 -2.757538 5 O py + 81 2.297702 4 N py 127 -2.202334 6 N py + 35 -1.825147 2 O py 57 1.296046 3 O px - Vector 51 Occ=0.000000D+00 E= 3.021914D-01 - MO Center= 8.3D-01, -8.1D-01, -2.6D-09, r^2= 6.0D+00 + Vector 51 Occ=0.000000D+00 E= 3.027498D-01 Symmetry=a" + MO Center= -5.0D-02, -1.2D+00, -6.1D-16, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.232933 5 O pz 82 1.193778 4 N pz - 20 0.892657 1 C d -1 13 0.599494 1 C pz - 128 -0.504261 6 N pz 59 -0.483953 3 O pz - 22 0.260674 1 C d 1 89 -0.179813 4 N d -1 - 36 -0.164708 2 O pz 91 -0.159033 4 N d 1 + 105 -1.239436 5 O pz 82 1.216748 4 N pz + 20 0.790045 1 C d -1 13 0.579247 1 C pz + 128 -0.516901 6 N pz 22 -0.495470 1 C d 1 + 59 -0.463001 3 O pz 89 -0.229548 4 N d -1 + 36 -0.157000 2 O pz 125 0.092093 6 N pz - Vector 52 Occ=0.000000D+00 E= 3.202128D-01 - MO Center= 8.4D-01, -5.4D-01, 5.9D-09, r^2= 9.2D+00 + Vector 52 Occ=0.000000D+00 E= 3.194998D-01 Symmetry=a' + MO Center= 1.8D-01, -9.8D-01, 7.1D-16, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.878199 4 N s 119 -11.148321 6 N s - 96 -5.446404 5 O s 3 4.136936 1 C s - 27 -4.078140 2 O s 4 2.684996 1 C s - 126 -2.550028 6 N px 50 -2.237782 3 O s - 103 2.116527 5 O px 80 -1.840091 4 N px + 73 16.232895 4 N s 119 -11.437724 6 N s + 96 -5.513324 5 O s 27 -4.158980 2 O s + 3 4.092680 1 C s 4 2.637623 1 C s + 126 -2.224255 6 N px 50 -2.074255 3 O s + 104 -2.028919 5 O py 72 1.784027 4 N s - Vector 53 Occ=0.000000D+00 E= 3.548610D-01 - MO Center= 5.4D-01, -5.2D-02, 2.1D-09, r^2= 9.7D+00 + Vector 53 Occ=0.000000D+00 E= 3.545949D-01 Symmetry=a' + MO Center= 3.5D-01, -4.1D-01, 1.3D-15, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.851470 4 N s 96 -10.010721 5 O s - 4 -6.402985 1 C s 50 4.224209 3 O s - 27 4.109051 2 O s 119 -3.734475 6 N s - 3 -3.677284 1 C s 80 3.236338 4 N px - 103 2.695514 5 O px 126 -1.751344 6 N px + 73 13.725244 4 N s 96 -10.153597 5 O s + 4 -6.344867 1 C s 50 4.226524 3 O s + 27 4.113745 2 O s 3 -3.700474 1 C s + 119 -3.573865 6 N s 80 2.767701 4 N px + 104 -2.539850 5 O py 81 -1.969672 4 N py - Vector 54 Occ=0.000000D+00 E= 3.732760D-01 - MO Center= 6.2D-01, 2.5D-01, 5.5D-10, r^2= 8.7D+00 + Vector 54 Occ=0.000000D+00 E= 3.725302D-01 Symmetry=a' + MO Center= 5.7D-01, -3.3D-01, 6.5D-16, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 9.297333 5 O s 73 -8.229812 4 N s - 80 -3.068677 4 N px 77 -1.821025 4 N px - 50 1.623385 3 O s 119 1.540189 6 N s - 104 -1.508637 5 O py 27 -1.465019 2 O s - 72 -1.312298 4 N s 81 1.291959 4 N py + 96 9.002240 5 O s 73 -7.838316 4 N s + 81 3.052824 4 N py 50 1.659885 3 O s + 103 -1.608510 5 O px 119 1.423951 6 N s + 77 -1.345048 4 N px 72 -1.288824 4 N s + 27 -1.256113 2 O s 127 -1.243066 6 N py - Vector 55 Occ=0.000000D+00 E= 4.257163D-01 - MO Center= -1.3D+00, 9.3D-01, 1.5D-10, r^2= 4.0D+00 + Vector 55 Occ=0.000000D+00 E= 4.232924D-01 Symmetry=a" + MO Center= -1.5D-01, 1.6D+00, 3.1D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.570615 4 N d -1 135 0.458815 6 N d -1 - 59 0.370071 3 O pz 20 0.333446 1 C d -1 - 105 -0.172027 5 O pz 10 0.128897 1 C pz - 13 -0.106990 1 C pz 7 -0.087824 1 C pz - 91 0.086366 4 N d 1 36 -0.068630 2 O pz + 89 0.446750 4 N d -1 91 -0.370815 4 N d 1 + 135 0.350622 6 N d -1 59 0.344206 3 O pz + 137 -0.298314 6 N d 1 22 -0.250397 1 C d 1 + 20 0.191625 1 C d -1 105 -0.167220 5 O pz + 10 0.134910 1 C pz 13 -0.096412 1 C pz - Vector 56 Occ=0.000000D+00 E= 4.876684D-01 - MO Center= -8.0D-01, 4.3D-01, -1.1D-10, r^2= 7.1D+00 + Vector 56 Occ=0.000000D+00 E= 4.865034D-01 Symmetry=a' + MO Center= -2.2D-01, 9.8D-01, -3.8D-16, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.373502 3 O s 58 1.626265 3 O py - 3 -1.516805 1 C s 80 -1.506356 4 N px - 119 -1.455205 6 N s 96 1.270767 5 O s - 8 0.962217 1 C px 72 0.953367 4 N s - 118 -0.871106 6 N s 92 0.819607 4 N d 2 + 50 2.218868 3 O s 3 -1.423469 1 C s + 119 -1.428523 6 N s 96 1.221049 5 O s + 81 1.158586 4 N py 57 1.114841 3 O px + 58 1.077249 3 O py 80 -1.005127 4 N px + 104 0.984652 5 O py 72 0.902007 4 N s - Vector 57 Occ=0.000000D+00 E= 5.342728D-01 - MO Center= -4.5D-01, 8.2D-02, -4.3D-10, r^2= 6.7D+00 + Vector 57 Occ=0.000000D+00 E= 5.340886D-01 Symmetry=a' + MO Center= -2.3D-01, 2.7D-01, -4.3D-15, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.907657 4 N s 77 2.228798 4 N px - 118 2.212969 6 N s 119 -1.833798 6 N s - 80 -1.819958 4 N px 72 -1.588155 4 N s - 19 -1.488522 1 C d -2 123 1.338919 6 N px - 8 -1.263640 1 C px 50 -1.255376 3 O s + 73 2.808440 4 N s 118 2.200087 6 N s + 119 -1.741215 6 N s 23 -1.623756 1 C d 2 + 72 -1.597084 4 N s 78 -1.588525 4 N py + 77 1.511960 4 N px 81 1.317161 4 N py + 50 -1.289276 3 O s 9 1.254006 1 C py - Vector 58 Occ=0.000000D+00 E= 5.508893D-01 - MO Center= 2.4D-01, -1.1D+00, 1.1D-09, r^2= 5.5D+00 + Vector 58 Occ=0.000000D+00 E= 5.523762D-01 Symmetry=a" + MO Center= -6.3D-01, -9.4D-01, 5.9D-16, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.720716 1 C d 1 10 1.594294 1 C pz - 59 -1.429203 3 O pz 56 -0.914984 3 O pz - 7 -0.518150 1 C pz 33 0.490860 2 O pz - 13 0.463374 1 C pz 20 -0.408383 1 C d -1 - 68 0.341253 3 O d 1 135 0.292445 6 N d -1 + 10 1.528140 1 C pz 22 1.525374 1 C d 1 + 59 -1.433585 3 O pz 20 1.071010 1 C d -1 + 56 -0.944860 3 O pz 33 0.537931 2 O pz + 7 -0.496054 1 C pz 13 0.443996 1 C pz + 89 -0.283525 4 N d -1 135 0.271249 6 N d -1 - Vector 59 Occ=0.000000D+00 E= 5.573659D-01 - MO Center= -6.2D-01, 4.1D-01, 3.4D-09, r^2= 7.6D+00 + Vector 59 Occ=0.000000D+00 E= 5.572162D-01 Symmetry=a' + MO Center= -1.6D-01, 1.0D+00, -4.3D-15, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 4.433358 6 N s 73 -3.654818 4 N s - 80 2.965531 4 N px 96 -1.926242 5 O s - 9 1.319006 1 C py 50 -0.857042 3 O s - 35 -0.766818 2 O py 3 0.755747 1 C s - 72 0.722803 4 N s 136 0.701354 6 N d 0 + 119 5.241996 6 N s 73 -4.608810 4 N s + 80 2.359354 4 N px 81 -2.322721 4 N py + 96 -1.855275 5 O s 9 1.246992 1 C py + 50 -0.771745 3 O s 136 0.726230 6 N d 0 + 72 0.683734 4 N s 3 0.654660 1 C s - Vector 60 Occ=0.000000D+00 E= 5.599064D-01 - MO Center= 1.6D+00, -1.2D+00, -1.8D-09, r^2= 4.4D+00 + Vector 60 Occ=0.000000D+00 E= 5.598669D-01 Symmetry=a" + MO Center= 1.9D-01, -2.0D+00, -5.6D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.827193 1 C d 1 10 1.751342 1 C pz - 36 -1.432978 2 O pz 33 -0.986075 2 O pz - 7 -0.572647 1 C pz 56 0.505151 3 O pz - 13 0.489080 1 C pz 45 -0.365008 2 O d 1 - 20 0.349335 1 C d -1 82 0.272805 4 N pz + 10 1.824762 1 C pz 36 -1.433096 2 O pz + 22 -1.412829 1 C d 1 20 -1.073033 1 C d -1 + 33 -0.961596 2 O pz 7 -0.597288 1 C pz + 13 0.508503 1 C pz 56 0.460719 3 O pz + 45 -0.289716 2 O d 1 82 0.273117 4 N pz - Vector 61 Occ=0.000000D+00 E= 5.752291D-01 - MO Center= -1.6D-01, -1.3D-01, -1.4D-09, r^2= 9.5D+00 + Vector 61 Occ=0.000000D+00 E= 5.765487D-01 Symmetry=a' + MO Center= -1.7D-01, -2.1D-01, 3.4D-15, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.964447 4 N s 119 -11.073860 6 N s - 80 -3.874643 4 N px 81 -2.631281 4 N py - 95 -1.613436 5 O s 126 -1.570503 6 N px - 96 -1.511052 5 O s 118 -1.485557 6 N s - 19 1.456901 1 C d -2 50 -1.238653 3 O s + 73 13.400205 4 N s 119 -10.609190 6 N s + 80 -4.339843 4 N px 95 -1.572797 5 O s + 96 -1.572613 5 O s 9 1.542916 1 C py + 127 1.468585 6 N py 118 -1.435674 6 N s + 23 1.410534 1 C d 2 50 -1.306546 3 O s - Vector 62 Occ=0.000000D+00 E= 5.986979D-01 - MO Center= 1.1D+00, -1.0D+00, -9.7D-11, r^2= 7.2D+00 + Vector 62 Occ=0.000000D+00 E= 5.970516D-01 Symmetry=a' + MO Center= -6.6D-02, -1.5D+00, 5.1D-15, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.120068 4 N s 119 -3.459953 6 N s - 49 2.346332 3 O s 23 -2.073921 1 C d 2 - 96 -1.983723 5 O s 81 -1.529933 4 N py - 21 1.351745 1 C d 0 8 1.330378 1 C px - 72 1.330186 4 N s 27 -1.282711 2 O s + 73 5.994736 4 N s 119 -3.432867 6 N s + 49 2.306025 3 O s 19 2.156350 1 C d -2 + 96 -1.929077 5 O s 21 1.360696 1 C d 0 + 72 1.367326 4 N s 26 1.289287 2 O s + 118 -1.240972 6 N s 27 -1.190710 2 O s - Vector 63 Occ=0.000000D+00 E= 6.429663D-01 - MO Center= 7.4D-01, -1.6D+00, 3.2D-10, r^2= 5.6D+00 + Vector 63 Occ=0.000000D+00 E= 6.422924D-01 Symmetry=a' + MO Center= -6.7D-01, -1.7D+00, 5.0D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 5.341165 3 O s 8 4.938726 1 C px - 27 -4.896471 2 O s 57 2.690857 3 O px - 26 -2.197393 2 O s 34 1.782704 2 O px - 119 -1.743803 6 N s 9 1.571828 1 C py - 80 -1.231389 4 N px 49 1.179335 3 O s + 50 5.320237 3 O s 27 -4.920542 2 O s + 8 4.504912 1 C px 9 -2.671798 1 C py + 26 -2.163055 2 O s 58 -1.962463 3 O py + 119 -1.780300 6 N s 57 1.755700 3 O px + 34 1.359969 2 O px 49 1.266354 3 O s - Vector 64 Occ=0.000000D+00 E= 6.556959D-01 - MO Center= -1.1D+00, 7.0D-01, 2.5D-10, r^2= 5.5D+00 + Vector 64 Occ=0.000000D+00 E= 6.528879D-01 Symmetry=a" + MO Center= -2.2D-01, 1.4D+00, -7.7D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 135 0.973354 6 N d -1 22 -0.816784 1 C d 1 - 89 -0.645298 4 N d -1 10 -0.578718 1 C pz - 59 0.538634 3 O pz 56 0.383433 3 O pz - 82 -0.375696 4 N pz 91 -0.304216 4 N d 1 - 112 -0.268765 5 O d -1 105 0.253938 5 O pz + 137 0.799418 6 N d 1 89 0.648670 4 N d -1 + 20 0.568919 1 C d -1 22 0.570870 1 C d 1 + 135 -0.567039 6 N d -1 10 0.529890 1 C pz + 59 -0.507130 3 O pz 56 -0.371987 3 O pz + 82 0.349369 4 N pz 91 -0.292339 4 N d 1 - Vector 65 Occ=0.000000D+00 E= 6.703754D-01 - MO Center= -2.6D-01, 1.1D+00, -7.0D-10, r^2= 5.7D+00 + Vector 65 Occ=0.000000D+00 E= 6.685926D-01 Symmetry=a' + MO Center= 6.4D-01, 9.3D-01, -5.6D-15, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 5.163606 6 N s 72 -3.981243 4 N s - 119 3.656843 6 N s 73 -2.972609 4 N s - 96 -2.343149 5 O s 123 2.271869 6 N px - 77 2.189261 4 N px 95 1.953350 5 O s - 92 -1.659373 4 N d 2 103 1.512820 5 O px + 118 5.170277 6 N s 72 -3.997314 4 N s + 119 3.660417 6 N s 73 -2.881362 4 N s + 96 -2.398046 5 O s 95 1.954000 5 O s + 77 1.917511 4 N px 123 1.786153 6 N px + 88 1.704539 4 N d -2 124 -1.462819 6 N py - Vector 66 Occ=0.000000D+00 E= 6.991134D-01 - MO Center= -2.5D+00, 1.1D+00, -4.3D-11, r^2= 3.4D+00 + Vector 66 Occ=0.000000D+00 E= 6.988437D-01 Symmetry=a" + MO Center= -8.7D-01, 2.7D+00, -7.9D-16, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 137 1.445860 6 N d 1 79 1.409751 4 N pz - 128 -1.089033 6 N pz 82 0.856858 4 N pz - 122 -0.341243 6 N pz 22 -0.315790 1 C d 1 - 105 -0.300685 5 O pz 59 0.243368 3 O pz - 102 -0.205768 5 O pz 10 -0.198937 1 C pz + 79 1.412584 4 N pz 128 -1.094617 6 N pz + 137 1.067123 6 N d 1 135 1.002099 6 N d -1 + 82 0.874724 4 N pz 122 -0.340193 6 N pz + 105 -0.308381 5 O pz 22 -0.237837 1 C d 1 + 59 0.220102 3 O pz 102 -0.196344 5 O pz - Vector 67 Occ=0.000000D+00 E= 7.067536D-01 - MO Center= -2.2D+00, 1.1D+00, 3.1D-10, r^2= 4.4D+00 + Vector 67 Occ=0.000000D+00 E= 7.069458D-01 Symmetry=a' + MO Center= -6.8D-01, 2.4D+00, -3.7D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.332905 4 N s 119 -2.026970 6 N s - 118 -1.572939 6 N s 77 -1.422807 4 N px - 127 -1.252416 6 N py 134 -1.214577 6 N d -2 - 81 1.148190 4 N py 78 1.064090 4 N py - 104 -0.974706 5 O py 123 -0.869445 6 N px + 73 1.933515 4 N s 119 -1.760784 6 N s + 78 1.692033 4 N py 118 -1.403641 6 N s + 81 1.292168 4 N py 138 -1.284975 6 N d 2 + 126 -1.090116 6 N px 104 -0.735896 5 O py + 127 -0.712600 6 N py 103 -0.696800 5 O px - Vector 68 Occ=0.000000D+00 E= 7.311967D-01 - MO Center= -1.1D+00, 1.4D+00, 8.6D-08, r^2= 3.8D+00 + Vector 68 Occ=0.000000D+00 E= 7.313545D-01 Symmetry=a" + MO Center= 2.8D-01, 1.8D+00, -4.0D-14, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 2.680746 4 N d 1 125 -2.595669 6 N pz - 82 1.544242 4 N pz 137 1.547578 6 N d 1 - 102 1.423049 5 O pz 114 0.809891 5 O d 1 - 128 -0.730851 6 N pz 76 0.696826 4 N pz - 89 -0.480418 4 N d -1 13 -0.356311 1 C pz + 125 2.602146 6 N pz 91 -2.126644 4 N d 1 + 89 -1.701883 4 N d -1 82 -1.522788 4 N pz + 102 -1.426982 5 O pz 137 -1.097289 6 N d 1 + 135 -1.084468 6 N d -1 128 0.713369 6 N pz + 76 -0.700423 4 N pz 114 -0.631366 5 O d 1 - Vector 69 Occ=0.000000D+00 E= 7.312530D-01 - MO Center= -4.3D-01, 2.8D-01, -8.5D-08, r^2= 6.8D+00 + Vector 69 Occ=0.000000D+00 E= 7.331919D-01 Symmetry=a' + MO Center= -6.5D-02, 3.7D-01, 4.8D-14, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.788801 4 N s 119 -3.205519 6 N s - 118 -2.720962 6 N s 72 2.194284 4 N s - 77 -2.113104 4 N px 123 -2.044798 6 N px - 81 -2.011306 4 N py 96 -2.005362 5 O s - 88 1.849530 4 N d -2 27 1.722423 2 O s + 73 6.880470 4 N s 119 -4.311404 6 N s + 118 -3.095811 6 N s 124 2.667139 6 N py + 72 2.539810 4 N s 96 -1.930247 5 O s + 92 1.877060 4 N d 2 27 1.673509 2 O s + 77 -1.674557 4 N px 81 -1.626895 4 N py - Vector 70 Occ=0.000000D+00 E= 7.517355D-01 - MO Center= -9.8D-01, 4.3D-01, -2.3D-10, r^2= 7.8D+00 + Vector 70 Occ=0.000000D+00 E= 7.482968D-01 Symmetry=a' + MO Center= -3.4D-01, 1.2D+00, 4.0D-15, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.883171 4 N s 119 -5.170557 6 N s - 80 -2.514400 4 N px 9 1.445097 1 C py - 72 1.446777 4 N s 3 -1.383789 1 C s - 50 1.302277 3 O s 104 1.210413 5 O py - 95 -1.148270 5 O s 57 1.051237 3 O px + 73 5.327270 4 N s 119 -4.922479 6 N s + 80 -2.153695 4 N px 81 1.549811 4 N py + 58 -1.399132 3 O py 50 1.390630 3 O s + 3 -1.265922 1 C s 72 1.228650 4 N s + 95 -1.129891 5 O s 77 1.091011 4 N px - Vector 71 Occ=0.000000D+00 E= 7.869581D-01 - MO Center= 7.7D-01, -1.1D+00, 6.9D-10, r^2= 4.0D+00 + Vector 71 Occ=0.000000D+00 E= 7.854943D-01 Symmetry=a" + MO Center= -3.0D-01, -1.4D+00, -6.0D-16, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 -0.703478 3 O d -1 43 0.648973 2 O d -1 - 82 0.281176 4 N pz 128 -0.247088 6 N pz - 125 0.219418 6 N pz 122 -0.181666 6 N pz - 68 -0.170878 3 O d 1 112 -0.144949 5 O d -1 - 105 -0.122632 5 O pz 89 -0.119097 4 N d -1 + 66 0.598340 3 O d -1 43 -0.518825 2 O d -1 + 45 0.416174 2 O d 1 68 -0.414952 3 O d 1 + 82 -0.316094 4 N pz 128 0.258112 6 N pz + 122 0.162913 6 N pz 91 -0.149930 4 N d 1 + 125 -0.123735 6 N pz 105 0.119874 5 O pz - Vector 72 Occ=0.000000D+00 E= 8.023012D-01 - MO Center= 1.0D+00, -1.2D+00, -3.9D-10, r^2= 5.7D+00 + Vector 72 Occ=0.000000D+00 E= 8.009868D-01 Symmetry=a' + MO Center= -2.4D-01, -1.5D+00, 5.5D-16, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 8.367048 1 C s 73 -4.430803 4 N s - 50 -3.886411 3 O s 27 -3.736461 2 O s - 4 3.686258 1 C s 119 3.184468 6 N s - 49 -2.931139 3 O s 26 -2.810405 2 O s - 23 1.732381 1 C d 2 96 1.351334 5 O s + 3 8.304835 1 C s 73 -4.589478 4 N s + 50 -3.886568 3 O s 27 -3.655175 2 O s + 4 3.617135 1 C s 119 3.420501 6 N s + 49 -2.920094 3 O s 26 -2.753554 2 O s + 19 -1.785741 1 C d -2 96 1.297334 5 O s - Vector 73 Occ=0.000000D+00 E= 8.199829D-01 - MO Center= -1.0D+00, 3.5D-01, -4.8D-10, r^2= 7.5D+00 + Vector 73 Occ=0.000000D+00 E= 8.195659D-01 Symmetry=a' + MO Center= -3.9D-01, 1.0D+00, -7.1D-17, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 19.893842 6 N s 73 -16.349767 4 N s - 118 9.694199 6 N s 77 8.498170 4 N px - 72 -7.785017 4 N s 123 6.788440 6 N px - 80 6.704594 4 N px 126 3.884057 6 N px - 96 -3.490992 5 O s 27 2.366808 2 O s + 119 19.670011 6 N s 73 -16.079392 4 N s + 118 9.628302 6 N s 72 -7.680066 4 N s + 77 6.535130 4 N px 123 5.793835 6 N px + 78 -5.531088 4 N py 81 -4.898827 4 N py + 80 4.518784 4 N px 124 -3.864903 6 N py - Vector 74 Occ=0.000000D+00 E= 8.356906D-01 - MO Center= -2.7D-01, -3.0D-03, -4.8D-10, r^2= 8.3D+00 + Vector 74 Occ=0.000000D+00 E= 8.351566D-01 Symmetry=a' + MO Center= -1.9D-01, 2.4D-01, -1.5D-15, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 -15.696245 6 N s 73 14.464173 4 N s - 118 -7.821600 6 N s 72 6.847848 4 N s - 77 -6.453268 4 N px 123 -5.540648 6 N px - 80 -4.538117 4 N px 8 -3.285180 1 C px - 126 -3.176119 6 N px 27 2.954703 2 O s + 119 -15.762989 6 N s 73 14.558208 4 N s + 118 -7.809763 6 N s 72 6.817610 4 N s + 77 -4.866130 4 N px 78 4.356198 4 N py + 123 -4.309440 6 N px 80 -3.592216 4 N px + 124 3.604804 6 N py 27 2.923125 2 O s - Vector 75 Occ=0.000000D+00 E= 8.722647D-01 - MO Center= -1.0D-01, -1.7D-01, -2.5D-10, r^2= 6.9D+00 + Vector 75 Occ=0.000000D+00 E= 8.674460D-01 Symmetry=a' + MO Center= -1.9D-01, 3.8D-02, 4.2D-16, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.485613 3 O s 8 2.346086 1 C px - 73 1.958177 4 N s 27 -1.678856 2 O s - 119 -1.306667 6 N s 49 0.936571 3 O s - 26 -0.876748 2 O s 77 -0.874259 4 N px - 58 0.868370 3 O py 124 0.808703 6 N py + 50 2.546063 3 O s 8 1.724910 1 C px + 27 -1.568814 2 O s 9 -1.537375 1 C py + 73 1.264735 4 N s 49 1.021721 3 O s + 124 0.861200 6 N py 26 -0.806094 2 O s + 95 0.803587 5 O s 119 -0.793104 6 N s - Vector 76 Occ=0.000000D+00 E= 8.794532D-01 - MO Center= -9.4D-01, 7.6D-01, 1.4D-09, r^2= 5.0D+00 + Vector 76 Occ=0.000000D+00 E= 8.794862D-01 Symmetry=a" + MO Center= -4.9D-02, 1.4D+00, 4.1D-15, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 1.479797 4 N d 1 122 -0.696597 6 N pz - 102 0.589547 5 O pz 128 -0.538022 6 N pz - 137 0.400904 6 N d 1 82 0.391032 4 N pz - 68 0.369015 3 O d 1 125 -0.343152 6 N pz - 79 0.340192 4 N pz 45 0.334472 2 O d 1 + 91 1.164931 4 N d 1 89 0.980553 4 N d -1 + 122 -0.714440 6 N pz 102 0.603603 5 O pz + 128 -0.556412 6 N pz 82 0.404872 4 N pz + 79 0.342106 4 N pz 125 -0.338900 6 N pz + 45 0.315803 2 O d 1 137 0.306268 6 N d 1 - Vector 77 Occ=0.000000D+00 E= 8.905932D-01 - MO Center= 6.0D-01, -8.3D-01, 8.3D-10, r^2= 5.7D+00 + Vector 77 Occ=0.000000D+00 E= 8.903832D-01 Symmetry=a" + MO Center= -2.3D-01, -1.2D+00, -9.4D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.731728 3 O d 1 45 0.722619 2 O d 1 - 91 -0.655791 4 N d 1 59 -0.530966 3 O pz - 36 0.407422 2 O pz 22 0.344990 1 C d 1 - 122 0.326829 6 N pz 102 -0.318965 5 O pz - 128 0.270863 6 N pz 137 -0.178419 6 N d 1 + 68 0.590038 3 O d 1 43 0.568585 2 O d -1 + 59 -0.541123 3 O pz 89 -0.492540 4 N d -1 + 66 0.480108 3 O d -1 45 0.476885 2 O d 1 + 36 0.423949 2 O pz 22 0.368127 1 C d 1 + 91 -0.328216 4 N d 1 122 0.291533 6 N pz - Vector 78 Occ=0.000000D+00 E= 8.932263D-01 - MO Center= -1.2D-01, -3.7D-01, -1.2D-09, r^2= 7.0D+00 + Vector 78 Occ=0.000000D+00 E= 8.921857D-01 Symmetry=a' + MO Center= -3.6D-01, -4.6D-01, 1.1D-14, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.150275 4 N s 72 6.812399 4 N s - 119 -5.100245 6 N s 118 -3.504788 6 N s - 96 -2.929450 5 O s 123 -2.407322 6 N px - 95 -2.171267 5 O s 126 -1.345840 6 N px - 100 1.288687 5 O px 103 1.223061 5 O px + 73 7.207857 4 N s 72 6.618313 4 N s + 119 -5.127885 6 N s 118 -3.470832 6 N s + 96 -2.973945 5 O s 95 -2.002255 5 O s + 123 -1.970273 6 N px 124 1.487103 6 N py + 104 -1.260573 5 O py 27 -1.214308 2 O s - Vector 79 Occ=0.000000D+00 E= 9.265721D-01 - MO Center= 5.3D-01, 2.0D-02, -2.1D-09, r^2= 7.0D+00 + Vector 79 Occ=0.000000D+00 E= 9.235002D-01 Symmetry=a' + MO Center= 3.8D-01, -3.2D-01, -1.7D-15, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.087702 4 N s 119 -7.508971 6 N s - 72 7.088623 4 N s 118 -4.204202 6 N s - 123 -3.195357 6 N px 96 -2.784535 5 O s - 126 -1.809958 6 N px 95 -1.628571 5 O s - 3 1.402064 1 C s 88 1.297427 4 N d -2 + 73 8.021656 4 N s 119 -6.820339 6 N s + 72 6.305203 4 N s 118 -3.749033 6 N s + 124 2.407470 6 N py 96 -2.349434 5 O s + 123 -1.666161 6 N px 3 1.539179 1 C s + 127 1.349819 6 N py 80 -1.332408 4 N px - Vector 80 Occ=0.000000D+00 E= 9.307667D-01 - MO Center= 3.5D-01, 1.4D-01, 1.9D-09, r^2= 5.4D+00 + Vector 80 Occ=0.000000D+00 E= 9.317314D-01 Symmetry=a" + MO Center= 3.3D-01, -1.2D-01, -2.7D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.824219 4 N d -1 112 -0.709116 5 O d -1 - 43 -0.616694 2 O d -1 135 -0.525072 6 N d -1 - 20 0.520609 1 C d -1 66 -0.510810 3 O d -1 - 105 -0.424105 5 O pz 82 0.419905 4 N pz - 114 -0.279736 5 O d 1 22 0.232014 1 C d 1 + 91 0.713761 4 N d 1 112 0.681792 5 O d -1 + 20 -0.509513 1 C d -1 45 -0.505135 2 O d 1 + 89 -0.452506 4 N d -1 105 0.413254 5 O pz + 82 -0.409147 4 N pz 135 0.396417 6 N d -1 + 68 -0.384349 3 O d 1 114 -0.363241 5 O d 1 - Vector 81 Occ=0.000000D+00 E= 9.472124D-01 - MO Center= -6.9D-01, 6.1D-01, -1.2D-10, r^2= 5.6D+00 + Vector 81 Occ=0.000000D+00 E= 9.432273D-01 Symmetry=a' + MO Center= -4.5D-02, 1.0D+00, 3.9D-15, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.004528 4 N s 72 5.809236 4 N s - 96 -3.179933 5 O s 119 -3.025990 6 N s - 118 -2.974005 6 N s 95 -2.847207 5 O s - 123 -1.565623 6 N px 100 1.497679 5 O px - 92 1.376744 4 N d 2 90 -1.144959 4 N d 0 + 73 7.548774 4 N s 72 6.917427 4 N s + 119 -4.377074 6 N s 118 -3.631448 6 N s + 96 -3.563369 5 O s 95 -3.087527 5 O s + 123 -1.572114 6 N px 100 1.552305 5 O px + 88 -1.474438 4 N d -2 124 1.394115 6 N py - Vector 82 Occ=0.000000D+00 E= 1.009444D+00 - MO Center= 1.4D-01, -3.9D-01, -5.6D-10, r^2= 4.5D+00 + Vector 82 Occ=0.000000D+00 E= 1.001472D+00 Symmetry=a' + MO Center= -1.3D-01, -2.6D-01, -2.9D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.763125 4 N s 119 -4.354696 6 N s - 72 2.143525 4 N s 118 -1.565622 6 N s - 96 -1.426199 5 O s 88 1.255444 4 N d -2 - 123 -1.248404 6 N px 80 -1.046026 4 N px - 103 1.006363 5 O px 126 -0.859991 6 N px + 73 4.194671 4 N s 119 -3.083724 6 N s + 72 1.614031 4 N s 118 -1.294534 6 N s + 92 1.167114 4 N d 2 96 -1.041505 5 O s + 124 1.011537 6 N py 4 -0.852020 1 C s + 104 -0.701712 5 O py 67 -0.645372 3 O d 0 - Vector 83 Occ=0.000000D+00 E= 1.015886D+00 - MO Center= 1.8D-01, 1.6D+00, -2.6D-10, r^2= 2.7D+00 + Vector 83 Occ=0.000000D+00 E= 1.015970D+00 Symmetry=a" + MO Center= 1.3D+00, 9.7D-01, 1.4D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 82 1.703116 4 N pz 105 -1.562668 5 O pz - 114 -0.989136 5 O d 1 91 -0.772153 4 N d 1 - 128 -0.732846 6 N pz 99 -0.560770 5 O pz - 79 0.469725 4 N pz 112 0.460917 5 O d -1 - 76 0.306192 4 N pz 102 0.288621 5 O pz + 82 1.711971 4 N pz 105 -1.565910 5 O pz + 114 -0.987524 5 O d 1 128 -0.738918 6 N pz + 89 -0.694273 4 N d -1 99 -0.563720 5 O pz + 79 0.475435 4 N pz 112 -0.461343 5 O d -1 + 91 -0.369388 4 N d 1 76 0.310100 4 N pz - Vector 84 Occ=0.000000D+00 E= 1.021887D+00 - MO Center= 5.7D-01, 3.0D-01, -3.1D-10, r^2= 7.2D+00 + Vector 84 Occ=0.000000D+00 E= 1.022609D+00 Symmetry=a' + MO Center= 5.2D-01, -3.1D-01, -2.0D-15, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.482390 5 O s 72 -1.820678 4 N s - 80 -1.706540 4 N px 119 -1.492120 6 N s - 81 -1.335414 4 N py 104 1.248112 5 O py - 95 1.083435 5 O s 12 1.029734 1 C py - 73 -1.015116 4 N s 77 -0.887676 4 N px + 96 2.598737 5 O s 72 -2.069069 4 N s + 80 -1.977211 4 N px 73 -1.728473 4 N s + 104 1.457711 5 O py 95 1.079180 5 O s + 3 -0.995472 1 C s 9 0.915147 1 C py + 12 0.888081 1 C py 119 -0.856596 6 N s - Vector 85 Occ=0.000000D+00 E= 1.047554D+00 - MO Center= 8.2D-01, -9.4D-01, 1.6D-10, r^2= 5.7D+00 + Vector 85 Occ=0.000000D+00 E= 1.046054D+00 Symmetry=a" + MO Center= -1.2D-01, -1.1D+00, 1.3D-14, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.738290 1 C pz 20 0.696871 1 C d -1 - 36 -0.668559 2 O pz 59 -0.659986 3 O pz - 66 -0.648226 3 O d -1 112 0.560039 5 O d -1 - 43 -0.498221 2 O d -1 89 -0.483276 4 N d -1 - 45 -0.478718 2 O d 1 10 0.424963 1 C pz + 43 -0.681175 2 O d -1 13 0.673221 1 C pz + 68 0.610631 3 O d 1 59 -0.601809 3 O pz + 36 -0.598455 2 O pz 20 0.590931 1 C d -1 + 112 0.571708 5 O d -1 89 -0.496164 4 N d -1 + 22 -0.436991 1 C d 1 10 0.385156 1 C pz - Vector 86 Occ=0.000000D+00 E= 1.052602D+00 - MO Center= -1.6D+00, 1.0D+00, 1.4D-09, r^2= 4.9D+00 + Vector 86 Occ=0.000000D+00 E= 1.051309D+00 Symmetry=a' + MO Center= -2.9D-01, 2.0D+00, -1.2D-14, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.639091 4 N s 119 -16.985874 6 N s - 72 6.584273 4 N s 96 -4.555724 5 O s - 80 -4.430339 4 N px 123 -3.486131 6 N px - 126 -3.237969 6 N px 103 2.415938 5 O px - 118 -2.379290 6 N s 95 -1.260167 5 O s + 73 20.152341 4 N s 119 -17.534843 6 N s + 72 6.661825 4 N s 96 -4.510340 5 O s + 80 -3.303938 4 N px 81 3.294264 4 N py + 123 -2.751613 6 N px 126 -2.582425 6 N px + 118 -2.483433 6 N s 124 2.335323 6 N py - Vector 87 Occ=0.000000D+00 E= 1.070094D+00 - MO Center= 7.6D-01, -6.5D-01, -3.2D-09, r^2= 5.3D+00 + Vector 87 Occ=0.000000D+00 E= 1.068292D+00 Symmetry=a" + MO Center= -1.3D-02, -1.1D+00, 1.6D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.844639 1 C pz 36 -0.848721 2 O pz - 59 -0.821689 3 O pz 68 0.635485 3 O d 1 - 112 -0.509316 5 O d -1 45 -0.503528 2 O d 1 - 10 0.491351 1 C pz 43 0.430968 2 O d -1 - 56 0.432781 3 O pz 89 0.420647 4 N d -1 + 13 0.897734 1 C pz 36 -0.898169 2 O pz + 59 -0.868019 3 O pz 45 -0.654282 2 O d 1 + 66 0.603957 3 O d -1 10 0.523729 1 C pz + 56 0.455881 3 O pz 33 0.441784 2 O pz + 112 -0.434430 5 O d -1 7 0.395816 1 C pz - Vector 88 Occ=0.000000D+00 E= 1.083345D+00 - MO Center= 3.9D-01, 2.8D-02, 2.8D-09, r^2= 7.3D+00 + Vector 88 Occ=0.000000D+00 E= 1.082819D+00 Symmetry=a' + MO Center= 3.0D-01, -3.1D-01, -2.5D-16, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 5.828364 6 N s 73 -4.470688 4 N s - 3 -3.876517 1 C s 80 2.543700 4 N px - 50 2.435063 3 O s 81 2.011683 4 N py - 4 -1.865291 1 C s 88 1.735279 4 N d -2 - 104 -1.608897 5 O py 96 -1.566396 5 O s + 119 5.380476 6 N s 73 -3.968977 4 N s + 3 -3.831996 1 C s 80 3.129692 4 N px + 50 2.368166 3 O s 4 -1.811996 1 C s + 96 -1.691003 5 O s 92 1.627174 4 N d 2 + 104 -1.463049 5 O py 27 1.404784 2 O s - Vector 89 Occ=0.000000D+00 E= 1.119649D+00 - MO Center= 8.6D-01, -6.3D-01, 1.5D-09, r^2= 5.9D+00 + Vector 89 Occ=0.000000D+00 E= 1.120170D+00 Symmetry=a' + MO Center= 1.2D-01, -1.1D+00, 1.2D-15, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 7.498222 1 C s 27 -3.691098 2 O s - 50 -3.460525 3 O s 4 3.142923 1 C s - 119 -2.816724 6 N s 73 2.169683 4 N s - 26 -2.059498 2 O s 49 -1.977373 3 O s - 54 -1.973725 3 O px 31 1.908786 2 O px + 3 7.490936 1 C s 27 -3.693814 2 O s + 50 -3.458576 3 O s 4 3.155773 1 C s + 119 -2.682579 6 N s 26 -2.063228 2 O s + 49 -1.973863 3 O s 73 1.957217 4 N s + 31 1.717546 2 O px 55 1.418708 3 O py - Vector 90 Occ=0.000000D+00 E= 1.179679D+00 - MO Center= 2.8D-01, 9.3D-02, 7.0D-10, r^2= 6.7D+00 + Vector 90 Occ=0.000000D+00 E= 1.174544D+00 Symmetry=a' + MO Center= 2.5D-01, -2.9D-01, 2.9D-16, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.466925 1 C s 124 -2.188015 6 N py - 78 2.048036 4 N py 27 -2.034651 2 O s - 4 1.713070 1 C s 72 -1.586538 4 N s - 50 -1.425424 3 O s 77 -1.349454 4 N px - 95 1.356114 5 O s 134 -1.221010 6 N d -2 + 3 3.591562 1 C s 78 2.138199 4 N py + 27 -2.026155 2 O s 124 -1.749906 6 N py + 4 1.739387 1 C s 50 -1.544515 3 O s + 72 -1.484131 4 N s 95 1.271795 5 O s + 81 1.224259 4 N py 138 -1.178546 6 N d 2 - Vector 91 Occ=0.000000D+00 E= 1.233979D+00 - MO Center= -2.4D-01, 9.9D-01, 1.1D-10, r^2= 5.6D+00 + Vector 91 Occ=0.000000D+00 E= 1.234507D+00 Symmetry=a' + MO Center= 5.8D-01, 9.3D-01, -3.0D-17, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 7.705579 5 O s 77 -4.850194 4 N px - 73 -4.088682 4 N s 78 -3.332837 4 N py - 80 -3.299633 4 N px 72 -3.246438 4 N s - 100 -3.202673 5 O px 95 2.895844 5 O s - 118 -2.897300 6 N s 124 2.828908 6 N py + 96 7.618223 5 O s 77 -5.746622 4 N px + 73 -3.957594 4 N s 72 -3.198539 4 N s + 118 -2.883527 6 N s 95 2.841655 5 O s + 100 -2.800539 5 O px 124 2.700213 6 N py + 80 -2.401403 4 N px 81 2.239882 4 N py - Vector 92 Occ=0.000000D+00 E= 1.238738D+00 - MO Center= -1.9D+00, 1.2D+00, -1.6D-10, r^2= 2.8D+00 + Vector 92 Occ=0.000000D+00 E= 1.238553D+00 Symmetry=a" + MO Center= -3.5D-01, 2.3D+00, -8.7D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 6.190124 6 N pz 79 -5.371613 4 N pz - 91 -4.304917 4 N d 1 137 -3.349240 6 N d 1 - 102 -0.964010 5 O pz 89 0.596830 4 N d -1 - 76 0.470306 4 N pz 135 0.431534 6 N d -1 - 122 -0.392920 6 N pz 99 -0.268997 5 O pz + 125 6.190702 6 N pz 79 -5.372744 4 N pz + 91 -3.290657 4 N d 1 89 -2.838894 4 N d -1 + 137 -2.539265 6 N d 1 135 -2.227591 6 N d -1 + 102 -0.964057 5 O pz 76 0.470211 4 N pz + 122 -0.393415 6 N pz 99 -0.268768 5 O pz - Vector 93 Occ=0.000000D+00 E= 1.269670D+00 - MO Center= 7.6D-01, -8.4D-01, -1.3D-10, r^2= 5.9D+00 + Vector 93 Occ=0.000000D+00 E= 1.268906D+00 Symmetry=a' + MO Center= -1.5D-01, -1.2D+00, 3.8D-16, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 4.295229 5 O s 50 3.895843 3 O s - 8 3.584278 1 C px 27 -3.229562 2 O s - 77 -2.734759 4 N px 80 -2.089133 4 N px - 118 -1.902952 6 N s 100 -1.668123 5 O px - 119 -1.610972 6 N s 54 1.393601 3 O px + 96 4.033953 5 O s 50 3.886889 3 O s + 27 -3.222350 2 O s 8 2.717010 1 C px + 9 -2.396795 1 C py 77 -2.308570 4 N px + 118 -1.868782 6 N s 81 1.671700 4 N py + 119 -1.635201 6 N s 78 1.485623 4 N py - Vector 94 Occ=0.000000D+00 E= 1.302218D+00 - MO Center= -7.3D-01, 6.3D-01, 3.0D-13, r^2= 5.3D+00 + Vector 94 Occ=0.000000D+00 E= 1.296497D+00 Symmetry=a' + MO Center= 9.4D-03, 1.1D+00, 5.6D-16, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 5.954122 5 O s 124 -4.866639 6 N py - 73 -4.324933 4 N s 77 -3.633695 4 N px - 78 3.471967 4 N py 88 -3.331207 4 N d -2 - 134 -2.533514 6 N d -2 118 -2.287192 6 N s - 80 -2.080595 4 N px 100 -1.994578 5 O px + 96 6.164026 5 O s 78 5.193430 4 N py + 73 -4.483975 4 N s 123 -3.696502 6 N px + 92 -3.462512 4 N d 2 124 -3.212990 6 N py + 138 -2.598712 6 N d 2 118 -2.336276 6 N s + 81 2.079298 4 N py 101 1.929428 5 O py - Vector 95 Occ=0.000000D+00 E= 1.392923D+00 - MO Center= 1.1D+00, -1.3D+00, -2.1D-11, r^2= 1.6D+00 + Vector 95 Occ=0.000000D+00 E= 1.392240D+00 Symmetry=a" + MO Center= -2.6D-01, -1.7D+00, -1.1D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.148391 1 C d -1 20 -0.372459 1 C d -1 - 66 -0.323620 3 O d -1 43 -0.301248 2 O d -1 - 125 -0.254707 6 N pz 91 0.225797 4 N d 1 - 17 0.213253 1 C d 1 105 0.143137 5 O pz - 56 -0.137202 3 O pz 137 0.122597 6 N d 1 + 15 0.926713 1 C d -1 17 -0.711297 1 C d 1 + 22 0.285568 1 C d 1 43 -0.262538 2 O d -1 + 68 0.234739 3 O d 1 20 -0.232298 1 C d -1 + 66 -0.222846 3 O d -1 125 -0.221846 6 N pz + 45 0.171514 2 O d 1 91 0.164682 4 N d 1 - Vector 96 Occ=0.000000D+00 E= 1.439988D+00 - MO Center= 8.6D-01, -1.2D+00, -5.8D-11, r^2= 2.5D+00 + Vector 96 Occ=0.000000D+00 E= 1.437712D+00 Symmetry=a' + MO Center= -3.4D-01, -1.5D+00, -5.6D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.960620 4 N s 96 -1.687136 5 O s - 4 -1.024748 1 C s 55 -1.000757 3 O py - 16 -0.895034 1 C d 0 119 -0.841828 6 N s - 72 0.711701 4 N s 124 0.703179 6 N py - 88 0.691627 4 N d -2 103 0.665406 5 O px + 73 2.849144 4 N s 96 -1.477639 5 O s + 4 -1.006706 1 C s 16 -0.907692 1 C d 0 + 119 -0.902850 6 N s 9 0.744758 1 C py + 55 -0.708218 3 O py 54 -0.665435 3 O px + 101 -0.654489 5 O py 92 0.644860 4 N d 2 - Vector 97 Occ=0.000000D+00 E= 1.465829D+00 - MO Center= 1.1D+00, -1.3D+00, 1.4D-10, r^2= 2.6D+00 + Vector 97 Occ=0.000000D+00 E= 1.465441D+00 Symmetry=a" + MO Center= -2.5D-01, -1.8D+00, -7.1D-17, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.210377 1 C d 1 33 1.907853 2 O pz - 56 -1.866746 3 O pz 30 -0.712590 2 O pz - 53 0.696006 3 O pz 20 -0.401726 1 C d -1 - 36 0.351900 2 O pz 59 -0.351950 3 O pz - 17 -0.287522 1 C d 1 45 0.275173 2 O d 1 + 33 1.913777 2 O pz 56 -1.859981 3 O pz + 22 1.775267 1 C d 1 20 1.373482 1 C d -1 + 30 -0.714909 2 O pz 53 0.694063 3 O pz + 36 0.353003 2 O pz 59 -0.350422 3 O pz + 45 0.221879 2 O d 1 15 -0.206587 1 C d -1 - Vector 98 Occ=0.000000D+00 E= 1.492478D+00 - MO Center= 1.1D+00, -1.3D+00, 1.9D-10, r^2= 2.4D+00 + Vector 98 Occ=0.000000D+00 E= 1.492072D+00 Symmetry=a" + MO Center= -2.6D-01, -1.7D+00, 8.8D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.925458 1 C pz 56 -1.415934 3 O pz - 33 -1.365787 2 O pz 45 -0.971796 2 O d 1 - 68 0.976438 3 O d 1 7 0.803853 1 C pz - 53 0.505094 3 O pz 30 0.489760 2 O pz - 125 -0.308566 6 N pz 91 0.291402 4 N d 1 + 10 1.923472 1 C pz 56 -1.424030 3 O pz + 33 -1.356329 2 O pz 7 0.804732 1 C pz + 68 0.800209 3 O d 1 45 -0.785408 2 O d 1 + 43 -0.599342 2 O d -1 66 0.596087 3 O d -1 + 53 0.508368 3 O pz 30 0.486259 2 O pz - Vector 99 Occ=0.000000D+00 E= 1.502478D+00 - MO Center= -8.4D-02, 2.2D-01, 4.4D-11, r^2= 5.2D+00 + Vector 99 Occ=0.000000D+00 E= 1.502454D+00 Symmetry=a' + MO Center= 6.8D-02, 2.2D-01, -3.3D-16, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.342746 4 N s 72 3.646171 4 N s - 96 -3.618442 5 O s 118 -3.116379 6 N s - 119 -2.622902 6 N s 77 -2.447649 4 N px - 100 1.162671 5 O px 9 1.131757 1 C py - 55 -1.067101 3 O py 3 -1.055728 1 C s + 73 5.153631 4 N s 72 3.599176 4 N s + 96 -3.509000 5 O s 118 -3.095383 6 N s + 119 -2.496858 6 N s 77 -1.933648 4 N px + 78 1.556546 4 N py 55 -1.219333 3 O py + 124 1.101869 6 N py 3 -1.062650 1 C s - Vector 100 Occ=0.000000D+00 E= 1.508310D+00 - MO Center= 1.2D+00, -1.2D+00, -3.4D-11, r^2= 3.7D+00 + Vector 100 Occ=0.000000D+00 E= 1.506358D+00 Symmetry=a' + MO Center= -2.3D-02, -1.6D+00, 8.6D-17, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.371112 4 N s 96 -2.431978 5 O s - 119 -2.359242 6 N s 19 2.064094 1 C d -2 - 32 -1.999682 2 O py 72 1.574409 4 N s - 55 1.473668 3 O py 23 -0.866670 1 C d 2 - 50 -0.819929 3 O s 29 0.726825 2 O py + 73 4.468362 4 N s 96 -2.533163 5 O s + 119 -2.414978 6 N s 23 2.057666 1 C d 2 + 72 1.803142 4 N s 32 -1.730244 2 O py + 31 -1.218688 2 O px 55 1.111753 3 O py + 100 0.930391 5 O px 9 0.848556 1 C py - Vector 101 Occ=0.000000D+00 E= 1.612028D+00 - MO Center= 4.4D-01, -1.2D-01, 1.0D-11, r^2= 5.1D+00 + Vector 101 Occ=0.000000D+00 E= 1.606447D+00 Symmetry=a' + MO Center= 1.6D-01, -4.6D-01, -1.8D-16, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 3.112733 4 N s 118 -2.423541 6 N s - 73 2.203157 4 N s 9 -1.823472 1 C py - 77 -1.593655 4 N px 124 -1.590520 6 N py - 88 -1.506129 4 N d -2 96 -1.339807 5 O s - 92 1.239065 4 N d 2 55 1.212981 3 O py + 72 3.054245 4 N s 118 -2.359197 6 N s + 73 2.261371 4 N s 8 -1.482672 1 C px + 92 -1.487296 4 N d 2 96 -1.406056 5 O s + 123 -1.406902 6 N px 100 1.393860 5 O px + 78 1.313444 4 N py 9 -1.059717 1 C py - Vector 102 Occ=0.000000D+00 E= 1.645383D+00 - MO Center= 6.5D-01, -7.8D-01, 1.1D-10, r^2= 4.9D+00 + Vector 102 Occ=0.000000D+00 E= 1.644453D+00 Symmetry=a' + MO Center= -1.4D-01, -1.0D+00, -6.0D-17, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 2.515372 4 N d -2 124 2.478525 6 N py - 8 -1.971664 1 C px 73 -1.810683 4 N s - 101 -1.795812 5 O py 72 -1.617723 4 N s - 118 1.270730 6 N s 54 1.196243 3 O px - 134 1.182966 6 N d -2 5 1.136389 1 C px + 92 2.607625 4 N d 2 123 1.931852 6 N px + 73 -1.869119 4 N s 72 -1.621043 4 N s + 100 -1.497680 5 O px 124 1.483190 6 N py + 9 1.403978 1 C py 8 -1.355732 1 C px + 118 1.248098 6 N s 138 1.179920 6 N d 2 - Vector 103 Occ=0.000000D+00 E= 1.773713D+00 - MO Center= -8.2D-01, 1.4D+00, 1.9D-11, r^2= 2.6D+00 + Vector 103 Occ=0.000000D+00 E= 1.773423D+00 Symmetry=a" + MO Center= 4.8D-01, 1.6D+00, -1.4D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 6.335104 4 N d 1 125 -5.286598 6 N pz - 102 4.930299 5 O pz 137 2.573942 6 N d 1 - 114 2.412385 5 O d 1 79 1.212985 4 N pz - 82 0.927913 4 N pz 89 -0.838492 4 N d -1 - 99 -0.700104 5 O pz 76 -0.475615 4 N pz + 125 -5.287431 6 N pz 102 4.931477 5 O pz + 91 4.818586 4 N d 1 89 4.199667 4 N d -1 + 137 1.958659 6 N d 1 114 1.843786 5 O d 1 + 135 1.705836 6 N d -1 112 1.591152 5 O d -1 + 79 1.213366 4 N pz 82 0.927399 4 N pz - Vector 104 Occ=0.000000D+00 E= 1.844127D+00 - MO Center= -5.1D-01, 8.0D-01, -1.9D-12, r^2= 4.0D+00 + Vector 104 Occ=0.000000D+00 E= 1.839164D+00 Symmetry=a' + MO Center= 2.6D-01, 9.4D-01, 1.3D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 4.963942 4 N d -2 101 -4.113089 5 O py - 124 4.021746 6 N py 134 1.995879 6 N d -2 - 111 1.869415 5 O d -2 96 -1.371790 5 O s - 80 1.318470 4 N px 72 1.228192 4 N s - 119 1.181059 6 N s 92 -1.128982 4 N d 2 + 92 5.135757 4 N d 2 101 -3.517581 5 O py + 124 3.304239 6 N py 123 2.550125 6 N px + 100 -2.424123 5 O px 138 2.089573 6 N d 2 + 115 1.989290 5 O d 2 81 -1.482861 4 N py + 96 -1.312723 5 O s 119 1.216214 6 N s - Vector 105 Occ=0.000000D+00 E= 1.936951D+00 - MO Center= -1.6D+00, 1.3D+00, 3.1D-13, r^2= 1.4D+00 + Vector 105 Occ=0.000000D+00 E= 1.935097D+00 Symmetry=a" + MO Center= -1.1D-01, 2.0D+00, 3.4D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.882844 4 N d -1 130 0.664206 6 N d -1 - 89 -0.559141 4 N d -1 125 -0.311604 6 N pz - 135 -0.284479 6 N d -1 91 0.261717 4 N d 1 - 102 0.191808 5 O pz 59 -0.180423 3 O pz - 132 0.127402 6 N d 1 82 0.117642 4 N pz + 84 0.652275 4 N d -1 86 -0.600328 4 N d 1 + 130 0.519553 6 N d -1 91 0.489619 4 N d 1 + 132 -0.430765 6 N d 1 89 -0.261417 4 N d -1 + 137 0.232149 6 N d 1 125 -0.188008 6 N pz + 59 -0.174635 3 O pz 135 -0.158393 6 N d -1 - Vector 106 Occ=0.000000D+00 E= 1.943868D+00 - MO Center= -1.4D+00, 1.3D+00, -1.1D-11, r^2= 1.9D+00 + Vector 106 Occ=0.000000D+00 E= 1.943518D+00 Symmetry=a" + MO Center= 5.9D-02, 1.9D+00, 4.8D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 3.995334 4 N d 1 125 -3.591692 6 N pz - 102 2.246245 5 O pz 79 1.493833 4 N pz - 137 1.141895 6 N d 1 86 -0.803555 4 N d 1 - 114 0.568818 5 O d 1 132 0.567918 6 N d 1 - 89 -0.495625 4 N d -1 99 -0.316297 5 O pz + 125 3.593192 6 N pz 91 -3.026414 4 N d 1 + 89 -2.656599 4 N d -1 102 -2.246352 5 O pz + 79 -1.494476 4 N pz 137 -0.861159 6 N d 1 + 135 -0.762128 6 N d -1 86 0.589784 4 N d 1 + 84 0.547233 4 N d -1 132 -0.453789 6 N d 1 - Vector 107 Occ=0.000000D+00 E= 1.980942D+00 - MO Center= -1.1D+00, 9.4D-01, 1.8D-12, r^2= 3.8D+00 + Vector 107 Occ=0.000000D+00 E= 1.980369D+00 Symmetry=a' + MO Center= 6.3D-03, 1.6D+00, -1.4D-16, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 3.053017 4 N d -2 124 2.783530 6 N py - 101 -1.718881 5 O py 32 1.292826 2 O py - 78 -1.119700 4 N py 19 -1.016720 1 C d -2 - 92 -0.954497 4 N d 2 55 -0.834799 3 O py - 134 0.769674 6 N d -2 23 0.660387 1 C d 2 + 92 3.092950 4 N d 2 124 2.123186 6 N py + 123 1.791656 6 N px 101 -1.324243 5 O py + 100 -1.091195 5 O px 23 -0.944744 1 C d 2 + 77 -0.900999 4 N px 31 0.826367 2 O px + 32 0.796091 2 O py 138 0.790485 6 N d 2 - Vector 108 Occ=0.000000D+00 E= 2.025580D+00 - MO Center= 1.1D+00, -1.3D+00, 1.4D-10, r^2= 2.6D+00 + Vector 108 Occ=0.000000D+00 E= 2.019517D+00 Symmetry=a' + MO Center= -1.7D-01, 1.8D+00, -3.7D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.361572 2 O pz 56 -2.364659 3 O pz - 22 2.124645 1 C d 1 17 1.894166 1 C d 1 - 45 1.391041 2 O d 1 68 1.392601 3 O d 1 - 59 -0.527533 3 O pz 36 0.518577 2 O pz - 20 -0.406460 1 C d -1 15 -0.367861 1 C d -1 + 92 2.860094 4 N d 2 73 -2.404410 4 N s + 123 1.763646 6 N px 119 1.550592 6 N s + 124 1.518917 6 N py 101 -1.367986 5 O py + 50 1.325583 3 O s 100 -1.152753 5 O px + 138 0.871889 6 N d 2 3 -0.837305 1 C s - Vector 109 Occ=0.000000D+00 E= 2.026967D+00 - MO Center= -1.4D+00, 1.0D+00, 1.4D-11, r^2= 2.9D+00 + Vector 109 Occ=0.000000D+00 E= 2.025551D+00 Symmetry=a" + MO Center= -2.6D-01, -1.7D+00, 1.1D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.751319 4 N s 88 -2.397170 4 N d -2 - 124 -1.895369 6 N py 119 -1.750834 6 N s - 101 1.527477 5 O py 50 -1.342742 3 O s - 3 0.814485 1 C s 8 -0.756541 1 C px - 81 -0.740949 4 N py 134 -0.735818 6 N d -2 + 33 2.358645 2 O pz 56 -2.362114 3 O pz + 22 1.720128 1 C d 1 17 1.538237 1 C d 1 + 20 1.306359 1 C d -1 15 1.162814 1 C d -1 + 68 1.137378 3 O d 1 45 1.122583 2 O d 1 + 43 0.859863 2 O d -1 66 0.848856 3 O d -1 - Vector 110 Occ=0.000000D+00 E= 2.054509D+00 - MO Center= 5.0D-01, -6.4D-01, -2.3D-11, r^2= 4.8D+00 + Vector 110 Occ=0.000000D+00 E= 2.051063D+00 Symmetry=a' + MO Center= -1.7D-01, -1.0D+00, -5.4D-16, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 2.852367 4 N d -2 124 2.607543 6 N py - 55 2.191577 3 O py 32 -1.979738 2 O py - 19 1.888554 1 C d -2 101 -1.781607 5 O py - 14 1.538396 1 C d -2 73 1.365966 4 N s - 77 1.230004 4 N px 65 1.199344 3 O d -2 + 92 2.376240 4 N d 2 23 2.027155 1 C d 2 + 123 2.003969 6 N px 55 1.827501 3 O py + 73 1.710299 4 N s 18 1.663650 1 C d 2 + 32 -1.612176 2 O py 31 -1.373178 2 O px + 54 1.373360 3 O px 78 -1.296547 4 N py - Vector 111 Occ=0.000000D+00 E= 2.126601D+00 - MO Center= -1.1D+00, 1.1D+00, 1.1D-11, r^2= 3.6D+00 + Vector 111 Occ=0.000000D+00 E= 2.125668D+00 Symmetry=a' + MO Center= 6.8D-02, 1.6D+00, 1.4D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 3.202876 6 N s 73 -2.898291 4 N s - 95 2.687573 5 O s 92 -2.106738 4 N d 2 - 80 2.035304 4 N px 96 -2.044866 5 O s - 123 -1.817470 6 N px 77 -1.697618 4 N px - 118 -1.469973 6 N s 71 1.410680 4 N s + 119 3.152687 6 N s 73 -2.805773 4 N s + 95 2.680594 5 O s 96 -2.083927 5 O s + 88 2.058363 4 N d -2 80 2.027062 4 N px + 124 1.547190 6 N py 118 -1.487891 6 N s + 77 -1.449173 4 N px 72 1.439570 4 N s - Vector 112 Occ=0.000000D+00 E= 2.282600D+00 - MO Center= -1.9D+00, 1.2D+00, -7.4D-12, r^2= 1.4D+00 + Vector 112 Occ=0.000000D+00 E= 2.281792D+00 Symmetry=a" + MO Center= -3.3D-01, 2.2D+00, 4.1D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 0.961399 6 N d -1 84 -0.770752 4 N d -1 - 135 -0.670965 6 N d -1 89 0.610162 4 N d -1 - 22 0.243960 1 C d 1 56 -0.193988 3 O pz - 33 0.184519 2 O pz 132 0.133285 6 N d 1 - 86 -0.108620 4 N d 1 91 0.096238 4 N d 1 + 130 0.735906 6 N d -1 132 -0.634715 6 N d 1 + 84 -0.588642 4 N d -1 135 -0.512070 6 N d -1 + 86 0.505934 4 N d 1 89 0.469343 4 N d -1 + 137 0.442027 6 N d 1 91 -0.396998 4 N d 1 + 56 -0.193393 3 O pz 33 0.183826 2 O pz - Vector 113 Occ=0.000000D+00 E= 2.306111D+00 - MO Center= -1.7D+00, 1.1D+00, -4.9D-12, r^2= 2.0D+00 + Vector 113 Occ=0.000000D+00 E= 2.303304D+00 Symmetry=a' + MO Center= -2.9D-01, 2.1D+00, -2.5D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.800958 3 O s 131 0.793180 6 N d 0 - 85 -0.727292 4 N d 0 3 -0.653258 1 C s - 90 0.634830 4 N d 0 136 -0.595472 6 N d 0 - 2 -0.484954 1 C s 57 0.461985 3 O px - 8 0.447852 1 C px 49 0.432909 3 O s + 50 -0.883386 3 O s 3 0.819651 1 C s + 131 -0.796473 6 N d 0 85 0.723591 4 N d 0 + 49 -0.661766 3 O s 90 -0.632073 4 N d 0 + 136 0.588129 6 N d 0 8 -0.534217 1 C px + 129 0.442110 6 N d -2 83 -0.393952 4 N d -2 - Vector 114 Occ=0.000000D+00 E= 2.389877D+00 - MO Center= 1.0D+00, -1.3D+00, 4.4D-12, r^2= 3.2D+00 + Vector 114 Occ=0.000000D+00 E= 2.387484D+00 Symmetry=a' + MO Center= -3.3D-01, -1.7D+00, -3.4D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 3.758761 3 O s 2 3.073928 1 C s - 23 -2.539803 1 C d 2 31 1.705841 2 O px - 1 1.633631 1 C s 21 1.451885 1 C d 0 - 26 1.437695 2 O s 48 -1.353903 3 O s - 118 1.354750 6 N s 3 -1.321615 1 C s + 49 3.662380 3 O s 2 3.103817 1 C s + 19 2.601914 1 C d -2 1 1.648763 1 C s + 26 1.469438 2 O s 21 1.457866 1 C d 0 + 48 -1.329157 3 O s 3 -1.247728 1 C s + 32 -1.215367 2 O py 31 1.193238 2 O px - Vector 115 Occ=0.000000D+00 E= 2.490279D+00 - MO Center= 1.3D+00, -1.2D+00, -5.8D-11, r^2= 3.6D+00 + Vector 115 Occ=0.000000D+00 E= 2.488715D+00 Symmetry=a' + MO Center= -1.4D-01, -1.6D+00, -2.3D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 6.626289 2 O s 8 -5.746232 1 C px - 27 4.276316 2 O s 118 3.420110 6 N s - 72 -3.318403 4 N s 50 -3.097437 3 O s - 3 -2.852519 1 C s 49 -2.457793 3 O s - 31 -1.937310 2 O px 25 -1.927562 2 O s + 26 5.774281 2 O s 8 -4.584105 1 C px + 27 3.922757 2 O s 9 3.685314 1 C py + 118 3.664741 6 N s 50 -3.491845 3 O s + 49 -3.443402 3 O s 72 -3.395631 4 N s + 119 2.054751 6 N s 123 2.040049 6 N px - Vector 116 Occ=0.000000D+00 E= 2.503252D+00 - MO Center= 8.1D-01, -1.3D+00, 3.9D-11, r^2= 3.1D+00 + Vector 116 Occ=0.000000D+00 E= 2.501942D+00 Symmetry=a' + MO Center= -3.0D-01, -1.6D+00, -2.7D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 10.755580 1 C s 49 -6.999580 3 O s - 26 -5.525194 2 O s 50 -3.153890 3 O s - 4 2.455188 1 C s 54 -2.313098 3 O px - 27 -2.232871 2 O s 23 2.083399 1 C d 2 - 73 -1.841440 4 N s 31 1.685230 2 O px + 3 11.060898 1 C s 49 -6.594617 3 O s + 26 -6.407987 2 O s 27 -2.801186 2 O s + 50 -2.702061 3 O s 4 2.538642 1 C s + 19 -2.304183 1 C d -2 73 -1.702338 4 N s + 31 1.649024 2 O px 54 -1.648717 3 O px - Vector 117 Occ=0.000000D+00 E= 2.691730D+00 - MO Center= -1.6D+00, 1.3D+00, -1.8D-10, r^2= 2.1D+00 + Vector 117 Occ=0.000000D+00 E= 2.691705D+00 Symmetry=a" + MO Center= -7.7D-02, 2.1D+00, -3.9D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.546052 5 O pz 91 1.367007 4 N d 1 - 114 1.248529 5 O d 1 132 1.142235 6 N d 1 - 86 0.916589 4 N d 1 125 -0.845296 6 N pz - 79 -0.825959 4 N pz 82 -0.454539 4 N pz - 128 0.408309 6 N pz 109 -0.398985 5 O d 1 + 102 1.545592 5 O pz 91 1.041665 4 N d 1 + 114 0.950515 5 O d 1 89 0.902773 4 N d -1 + 132 0.869518 6 N d 1 125 -0.844239 6 N pz + 79 -0.826552 4 N pz 112 0.826134 5 O d -1 + 130 0.756170 6 N d -1 86 0.695499 4 N d 1 - Vector 118 Occ=0.000000D+00 E= 2.706349D+00 - MO Center= -1.6D+00, 1.3D+00, 7.7D-11, r^2= 2.4D+00 + Vector 118 Occ=0.000000D+00 E= 2.704963D+00 Symmetry=a' + MO Center= -6.3D-02, 2.1D+00, 1.8D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 11.789891 4 N s 118 -11.444423 6 N s - 73 7.862049 4 N s 119 -7.570149 6 N s - 123 -6.614060 6 N px 77 -5.959680 4 N px - 80 -1.830408 4 N px 88 1.571070 4 N d -2 - 126 -1.529798 6 N px 101 -1.404687 5 O py + 72 11.208895 4 N s 118 -10.907347 6 N s + 73 7.448753 4 N s 119 -7.175389 6 N s + 124 4.735542 6 N py 78 4.278890 4 N py + 123 -4.157487 6 N px 77 -3.774216 4 N px + 92 1.456390 4 N d 2 101 -1.399564 5 O py - Vector 119 Occ=0.000000D+00 E= 2.733722D+00 - MO Center= -1.7D+00, 1.1D+00, 1.5D-10, r^2= 3.1D+00 + Vector 119 Occ=0.000000D+00 E= 2.732274D+00 Symmetry=a' + MO Center= -3.6D-01, 2.1D+00, -1.7D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 25.012711 4 N s 118 -23.539469 6 N s - 73 16.144924 4 N s 119 -16.103530 6 N s - 123 -13.455449 6 N px 77 -11.505703 4 N px - 80 -4.145211 4 N px 126 -3.248140 6 N px - 138 -2.744263 6 N d 2 117 2.655139 6 N s + 72 25.267952 4 N s 118 -23.827443 6 N s + 73 16.299316 4 N s 119 -16.278396 6 N s + 123 -10.490175 6 N px 77 -9.203383 4 N px + 124 8.900888 6 N py 78 7.462039 4 N py + 80 -3.466353 4 N px 134 2.825844 6 N d -2 - Vector 120 Occ=0.000000D+00 E= 2.852418D+00 - MO Center= -1.4D+00, 1.2D+00, 2.9D-11, r^2= 2.7D+00 + Vector 120 Occ=0.000000D+00 E= 2.850498D+00 Symmetry=a' + MO Center= -4.9D-02, 1.9D+00, 6.8D-17, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 5.934268 4 N px 118 5.143928 6 N s - 95 -4.076481 5 O s 96 -3.824720 5 O s - 100 3.150180 5 O px 71 1.811853 4 N s - 123 1.793219 6 N px 119 1.408882 6 N s - 94 1.255332 5 O s 3 -1.216007 1 C s + 118 4.926119 6 N s 77 4.480859 4 N px + 95 -4.075052 5 O s 96 -3.827231 5 O s + 78 -3.804275 4 N py 100 2.435830 5 O px + 101 -2.068556 5 O py 71 1.805976 4 N s + 119 1.267613 6 N s 94 1.259504 5 O s - Vector 121 Occ=0.000000D+00 E= 3.145830D+00 - MO Center= 1.2D+00, -1.3D+00, -1.3D-10, r^2= 2.1D+00 + Vector 121 Occ=0.000000D+00 E= 3.144624D+00 Symmetry=a" + MO Center= -1.8D-01, -1.8D+00, 4.5D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.837568 2 O d -1 61 -0.771446 3 O d -1 - 43 -0.446308 2 O d -1 66 0.413394 3 O d -1 - 40 0.183002 2 O d 1 63 -0.180986 3 O d 1 - 82 -0.166499 4 N pz 91 0.139147 4 N d 1 - 45 -0.105110 2 O d 1 107 0.096990 5 O d -1 + 38 0.694276 2 O d -1 61 -0.650415 3 O d -1 + 40 -0.499186 2 O d 1 63 0.453432 3 O d 1 + 43 -0.375250 2 O d -1 66 0.346820 3 O d -1 + 45 0.259835 2 O d 1 68 -0.243500 3 O d 1 + 82 -0.161778 4 N pz 89 0.154275 4 N d -1 - Vector 122 Occ=0.000000D+00 E= 3.156351D+00 - MO Center= -4.2D-01, 1.1D+00, 8.3D-11, r^2= 3.7D+00 + Vector 122 Occ=0.000000D+00 E= 3.154035D+00 Symmetry=a' + MO Center= 5.2D-01, 1.0D+00, -3.3D-16, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 11.444412 4 N s 95 -10.239022 5 O s - 73 6.390045 4 N s 100 5.094613 5 O px - 77 5.067456 4 N px 96 -4.854381 5 O s - 92 2.524711 4 N d 2 119 -2.411171 6 N s - 94 1.937555 5 O s 118 -1.652591 6 N s + 72 11.378705 4 N s 95 -10.210820 5 O s + 73 6.297789 4 N s 96 -4.818516 5 O s + 77 3.877234 4 N px 100 3.725359 5 O px + 101 -3.477943 5 O py 78 -3.341923 4 N py + 88 -2.614884 4 N d -2 119 -2.369474 6 N s - Vector 123 Occ=0.000000D+00 E= 3.192179D+00 - MO Center= 1.2D+00, -8.2D-01, 9.8D-12, r^2= 3.3D+00 + Vector 123 Occ=0.000000D+00 E= 3.187484D+00 Symmetry=a' + MO Center= 1.5D-01, -1.3D+00, 1.6D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 3.683507 4 N s 73 3.005299 4 N s - 95 -2.777883 5 O s 96 -1.602492 5 O s - 119 -1.602316 6 N s 100 1.488053 5 O px - 77 1.262704 4 N px 118 -0.915917 6 N s - 39 0.753276 2 O d 0 92 0.698188 4 N d 2 + 72 4.093660 4 N s 73 3.197780 4 N s + 95 -3.026388 5 O s 119 -1.746798 6 N s + 96 -1.682672 5 O s 100 1.325817 5 O px + 118 -1.102481 6 N s 77 1.021660 4 N px + 101 -0.971537 5 O py 78 -0.822163 4 N py - Vector 124 Occ=0.000000D+00 E= 3.194412D+00 - MO Center= 1.5D-01, 8.5D-01, 2.1D-11, r^2= 2.5D+00 + Vector 124 Occ=0.000000D+00 E= 3.193706D+00 Symmetry=a" + MO Center= 7.3D-01, 4.8D-01, -6.2D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.033851 5 O d -1 112 -0.630768 5 O d -1 - 61 0.452385 3 O d -1 66 -0.272967 3 O d -1 - 89 0.272679 4 N d -1 40 0.230102 2 O d 1 - 38 0.218436 2 O d -1 45 -0.162424 2 O d 1 - 10 0.151849 1 C pz 109 0.144368 5 O d 1 + 107 0.794531 5 O d -1 109 -0.681798 5 O d 1 + 112 -0.491054 5 O d -1 114 0.410533 5 O d 1 + 63 -0.391579 3 O d 1 38 0.304946 2 O d -1 + 68 0.257703 3 O d 1 61 0.243186 3 O d -1 + 91 -0.216418 4 N d 1 43 -0.201009 2 O d -1 - Vector 125 Occ=0.000000D+00 E= 3.235627D+00 - MO Center= 1.1D+00, -1.3D+00, -5.5D-12, r^2= 2.4D+00 + Vector 125 Occ=0.000000D+00 E= 3.235607D+00 Symmetry=a" + MO Center= -2.5D-01, -1.7D+00, 6.9D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.114109 1 C pz 63 -0.861401 3 O d 1 - 40 0.773189 2 O d 1 68 0.747981 3 O d 1 - 45 -0.681446 2 O d 1 59 -0.470682 3 O pz - 36 -0.446141 2 O pz 38 -0.378519 2 O d -1 - 13 0.354775 1 C pz 56 -0.354782 3 O pz + 10 1.114245 1 C pz 40 0.796572 2 O d 1 + 61 -0.668882 3 O d -1 45 -0.663435 2 O d 1 + 66 0.551453 3 O d -1 63 -0.544559 3 O d 1 + 68 0.505633 3 O d 1 59 -0.470472 3 O pz + 36 -0.446571 2 O pz 13 0.354678 1 C pz - Vector 126 Occ=0.000000D+00 E= 3.259517D+00 - MO Center= 9.9D-01, -9.7D-01, 1.1D-11, r^2= 3.5D+00 + Vector 126 Occ=0.000000D+00 E= 3.255330D+00 Symmetry=a' + MO Center= -1.3D-03, -1.3D+00, -9.0D-18, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 2.591770 5 O s 72 -1.751382 4 N s - 77 -1.720102 4 N px 73 -1.330081 4 N s - 100 -1.127720 5 O px 9 -1.040952 1 C py - 96 0.859317 5 O s 92 -0.753068 4 N d 2 - 60 -0.714652 3 O d -2 37 0.708136 2 O d -2 + 95 2.513156 5 O s 72 -1.583762 4 N s + 77 -1.418772 4 N px 73 -1.137195 4 N s + 78 1.044607 4 N py 100 -0.841517 5 O px + 96 0.821113 5 O s 8 -0.760875 1 C px + 41 0.725875 2 O d 2 88 0.723125 4 N d -2 - Vector 127 Occ=0.000000D+00 E= 3.280015D+00 - MO Center= 8.8D-01, -7.9D-01, -1.6D-10, r^2= 3.4D+00 + Vector 127 Occ=0.000000D+00 E= 3.278528D+00 Symmetry=a" + MO Center= 5.3D-04, -1.2D+00, -2.7D-16, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.766474 3 O d -1 38 0.706387 2 O d -1 - 66 -0.555851 3 O d -1 107 -0.531836 5 O d -1 - 43 -0.494930 2 O d -1 112 0.392136 5 O d -1 - 20 0.382228 1 C d -1 40 0.295420 2 O d 1 - 10 0.286967 1 C pz 45 -0.249380 2 O d 1 + 38 0.697103 2 O d -1 63 -0.580462 3 O d 1 + 43 -0.516421 2 O d -1 61 0.498562 3 O d -1 + 68 0.448793 3 O d 1 107 -0.404495 5 O d -1 + 109 0.339519 5 O d 1 20 0.333750 1 C d -1 + 40 -0.334469 2 O d 1 66 -0.328182 3 O d -1 - Vector 128 Occ=0.000000D+00 E= 3.291097D+00 - MO Center= 2.4D-01, 6.3D-01, 5.0D-11, r^2= 3.2D+00 + Vector 128 Occ=0.000000D+00 E= 3.287067D+00 Symmetry=a' + MO Center= 3.6D-01, 4.9D-02, 1.1D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 3.130623 4 N s 3 1.721614 1 C s - 95 -1.718820 5 O s 118 -1.704582 6 N s - 2 1.604930 1 C s 26 -1.290011 2 O s - 31 1.134631 2 O px 54 -1.099895 3 O px - 27 -0.959137 2 O s 1 0.895905 1 C s + 72 3.365615 4 N s 118 -2.681665 6 N s + 3 1.399328 1 C s 2 1.376147 1 C s + 73 1.185319 4 N s 123 -1.155439 6 N px + 26 -1.011370 2 O s 31 0.889896 2 O px + 119 -0.871636 6 N s 95 -0.837994 5 O s - Vector 129 Occ=0.000000D+00 E= 3.299290D+00 - MO Center= 6.1D-01, -1.1D+00, 6.3D-11, r^2= 3.4D+00 + Vector 129 Occ=0.000000D+00 E= 3.297620D+00 Symmetry=a' + MO Center= -2.2D-01, -1.2D+00, -2.6D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 4.263537 6 N s 119 3.897689 6 N s - 73 -3.280532 4 N s 77 3.276161 4 N px - 72 -3.027301 4 N s 123 2.308676 6 N px - 95 -1.577255 5 O s 80 1.493909 4 N px - 3 1.137471 1 C s 100 0.914865 5 O px + 119 3.767010 6 N s 118 3.601437 6 N s + 73 -3.041374 4 N s 77 2.339661 4 N px + 72 -2.075680 4 N s 78 -2.033820 4 N py + 95 -1.914989 5 O s 3 1.880407 1 C s + 123 1.775633 6 N px 26 -1.332309 2 O s - Vector 130 Occ=0.000000D+00 E= 3.337505D+00 - MO Center= 6.0D-01, -5.4D-01, 4.0D-11, r^2= 4.1D+00 + Vector 130 Occ=0.000000D+00 E= 3.336065D+00 Symmetry=a' + MO Center= 1.7D-02, -7.7D-01, -1.2D-16, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 8.690545 4 N s 118 -8.095882 6 N s - 73 5.757513 4 N s 119 -5.276823 6 N s - 123 -4.347570 6 N px 77 -4.287751 4 N px - 3 -3.553834 1 C s 2 -3.176835 1 C s - 31 -2.345929 2 O px 54 2.331386 3 O px + 72 8.801433 4 N s 118 -8.083221 6 N s + 73 5.738265 4 N s 119 -5.234011 6 N s + 3 -3.384163 1 C s 77 -3.199727 4 N px + 2 -3.089099 1 C s 123 -3.099277 6 N px + 124 3.030044 6 N py 78 2.784657 4 N py - Vector 131 Occ=0.000000D+00 E= 3.372805D+00 - MO Center= -5.9D-01, 6.8D-01, 1.2D-11, r^2= 4.1D+00 + Vector 131 Occ=0.000000D+00 E= 3.372748D+00 Symmetry=a' + MO Center= 1.2D-01, 9.0D-01, 6.8D-17, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 17.675072 6 N s 72 -15.077094 4 N s - 119 13.365132 6 N s 73 -11.881751 4 N s - 77 11.877496 4 N px 123 9.383057 6 N px - 80 4.490040 4 N px 95 -3.211415 5 O s - 126 2.407431 6 N px 3 -2.248349 1 C s + 118 17.595216 6 N s 72 -14.992434 4 N s + 119 13.325330 6 N s 73 -11.861830 4 N s + 77 9.053332 4 N px 78 -7.796575 4 N py + 123 6.992115 6 N px 124 -6.299808 6 N py + 80 3.423465 4 N px 95 -3.231872 5 O s - Vector 132 Occ=0.000000D+00 E= 3.529260D+00 - MO Center= 1.1D+00, -1.3D+00, 1.4D-11, r^2= 1.9D+00 + Vector 132 Occ=0.000000D+00 E= 3.529189D+00 Symmetry=a" + MO Center= -2.6D-01, -1.8D+00, -2.1D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.898680 1 C d 1 40 0.872953 2 O d 1 - 63 0.866435 3 O d 1 33 0.463603 2 O pz - 56 -0.459708 3 O pz 15 -0.174676 1 C d -1 - 61 -0.174509 3 O d -1 38 -0.162179 2 O d -1 - 59 0.124308 3 O pz 36 -0.121452 2 O pz + 17 0.730413 1 C d 1 63 0.709008 3 O d 1 + 40 0.704149 2 O d 1 15 0.551727 1 C d -1 + 38 0.540351 2 O d -1 61 0.528099 3 O d -1 + 33 0.463596 2 O pz 56 -0.459506 3 O pz + 59 0.123920 3 O pz 36 -0.121149 2 O pz - Vector 133 Occ=0.000000D+00 E= 3.545535D+00 - MO Center= 1.0D+00, -1.2D+00, -1.6D-11, r^2= 2.6D+00 + Vector 133 Occ=0.000000D+00 E= 3.543837D+00 Symmetry=a' + MO Center= -1.8D-01, -1.6D+00, 2.3D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 3.044120 4 N s 118 -2.501222 6 N s - 73 1.861529 4 N s 119 -1.811191 6 N s - 123 -1.189485 6 N px 77 -1.046154 4 N px - 14 0.815886 1 C d -2 37 0.800391 2 O d -2 - 60 0.782212 3 O d -2 95 -0.748475 5 O s + 72 3.011392 4 N s 118 -2.542354 6 N s + 73 1.830280 4 N s 119 -1.798137 6 N s + 123 -1.084692 6 N px 18 0.841795 1 C d 2 + 41 0.836657 2 O d 2 64 0.814203 3 O d 2 + 78 0.792579 4 N py 77 -0.788440 4 N px - Vector 134 Occ=0.000000D+00 E= 3.555827D+00 - MO Center= -2.3D-01, 1.5D+00, -9.7D-12, r^2= 1.2D+00 + Vector 134 Occ=0.000000D+00 E= 3.555830D+00 Symmetry=a" + MO Center= 9.3D-01, 1.2D+00, 2.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 1.795525 4 N d 1 125 -1.232304 6 N pz - 109 -1.192007 5 O d 1 102 1.167471 5 O pz - 114 1.150608 5 O d 1 86 -0.698469 4 N d 1 - 137 0.641171 6 N d 1 132 -0.378763 6 N d 1 - 105 0.332489 5 O pz 89 -0.231289 4 N d -1 + 91 1.359808 4 N d 1 125 -1.230722 6 N pz + 89 1.192665 4 N d -1 102 1.166474 5 O pz + 109 -0.920517 5 O d 1 114 0.887364 5 O d 1 + 107 -0.777539 5 O d -1 112 0.750840 5 O d -1 + 86 -0.529911 4 N d 1 137 0.487818 6 N d 1 - Vector 135 Occ=0.000000D+00 E= 3.605724D+00 - MO Center= -1.5D-01, 1.2D+00, 9.6D-12, r^2= 1.9D+00 + Vector 135 Occ=0.000000D+00 E= 3.604516D+00 Symmetry=a' + MO Center= 8.1D-01, 9.5D-01, -1.5D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 1.985631 4 N d -2 124 1.447540 6 N py - 119 1.285954 6 N s 101 -1.255963 5 O py - 111 1.249267 5 O d -2 106 -1.138288 5 O d -2 - 96 -1.130441 5 O s 80 0.872904 4 N px - 134 0.710845 6 N d -2 83 -0.656337 4 N d -2 + 92 2.027961 4 N d 2 119 1.309899 6 N s + 115 1.271668 5 O d 2 110 -1.167593 5 O d 2 + 123 1.161461 6 N px 96 -1.114287 5 O s + 101 -0.988572 5 O py 124 0.862801 6 N py + 100 -0.797008 5 O px 80 0.737360 4 N px - Vector 136 Occ=0.000000D+00 E= 3.679153D+00 - MO Center= 1.2D+00, -1.3D+00, 1.5D-11, r^2= 2.6D+00 + Vector 136 Occ=0.000000D+00 E= 3.678157D+00 Symmetry=a' + MO Center= -1.8D-01, -1.8D+00, 5.3D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 7.077784 1 C s 26 -4.152004 2 O s - 49 -3.898587 3 O s 27 -2.006372 2 O s - 4 1.809463 1 C s 50 -1.769127 3 O s - 31 1.567715 2 O px 18 1.558818 1 C d 2 - 54 -1.449635 3 O px 23 1.166852 1 C d 2 + 3 7.071383 1 C s 26 -4.148561 2 O s + 49 -3.906094 3 O s 27 -1.993338 2 O s + 4 1.796869 1 C s 50 -1.766619 3 O s + 14 -1.610709 1 C d -2 31 1.258055 2 O px + 54 -1.233371 3 O px 19 -1.212434 1 C d -2 - Vector 137 Occ=0.000000D+00 E= 3.787812D+00 - MO Center= 1.0D+00, -1.3D+00, -3.9D-12, r^2= 2.3D+00 + Vector 137 Occ=0.000000D+00 E= 3.787013D+00 Symmetry=a' + MO Center= -3.2D-01, -1.7D+00, -5.3D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 3.735051 1 C px 49 3.100007 3 O s - 26 -2.798006 2 O s 50 2.300723 3 O s - 27 -1.976424 2 O s 54 1.291508 3 O px - 72 1.221916 4 N s 5 1.192218 1 C px - 31 1.135575 2 O px 73 0.923761 4 N s + 49 3.097850 3 O s 8 2.971664 1 C px + 26 -2.799918 2 O s 9 -2.348234 1 C py + 50 2.290406 3 O s 27 -1.978438 2 O s + 72 1.191690 4 N s 54 1.101174 3 O px + 5 0.971415 1 C px 31 0.899260 2 O px - Vector 138 Occ=0.000000D+00 E= 4.062701D+00 - MO Center= -5.7D-01, 1.4D+00, 1.7D-12, r^2= 1.9D+00 + Vector 138 Occ=0.000000D+00 E= 4.061241D+00 Symmetry=a' + MO Center= 6.7D-01, 1.4D+00, 1.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 15.026494 4 N s 95 -9.067768 5 O s - 73 7.430192 4 N s 118 -5.888380 6 N s - 100 4.756842 5 O px 96 -4.427930 5 O s - 119 -3.963387 6 N s 123 -3.093241 6 N px - 92 2.475373 4 N d 2 77 2.096470 4 N px + 72 14.994570 4 N s 95 -9.053978 5 O s + 73 7.335883 4 N s 118 -5.866156 6 N s + 96 -4.393997 5 O s 119 -3.911335 6 N s + 100 3.554214 5 O px 101 -3.198203 5 O py + 88 -2.545739 4 N d -2 123 -2.233375 6 N px center of mass -------------- - x = -0.00047247 y = 0.00029796 z = 0.00000000 + x = -0.00009161 y = 0.00055844 z = 0.00000000 moments of inertia (a.u.) ------------------ - 578.806714607183 421.973999875536 0.000000000000 - 421.973999875536 678.948057797751 0.000000000000 - 0.000000000000 0.000000000000 1257.754772404934 + 1083.980932907378 -0.000000000000 0.000000000000 + -0.000000000000 203.448253662623 0.000000000000 + 0.000000000000 0.000000000000 1287.429186570001 Multipole analysis of the density --------------------------------- @@ -3776,17 +3963,19 @@ task dft optimize - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -22.000000 -22.000000 44.000000 - 1 1 0 0 -0.059613 -0.029806 -0.029806 -0.000000 - 1 0 1 0 0.012546 0.006273 0.006273 -0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 -0.030031 -0.015016 -0.015016 0.000000 + 1 0 1 0 0.052005 0.026003 0.026003 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -28.081258 -183.782380 -183.782380 339.483502 - 2 1 1 0 -1.220918 104.882494 104.882494 -210.985906 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -22.852703 -156.146401 -156.146401 289.440099 + 2 2 0 0 -26.377894 -64.063880 -64.063880 101.749867 + 2 1 1 0 2.741231 1.363736 1.363736 0.013759 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -24.561287 -283.286410 -283.286410 542.011534 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -22.550914 -11.275457 -11.275457 0.000000 + 2 0 0 2 -22.552446 -11.276223 -11.276223 0.000000 + itol2e modified to match energy + convergence criterion. General Information ------------------- @@ -3798,12 +3987,12 @@ task dft optimize Beta electrons : 22 Charge : 0 Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off + Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 138 number of shells: 54 - Convergence on energy requested: 1.00D-08 + Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -3839,7 +4028,7 @@ task dft optimize DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. - Damping( 0%) Levelshifting(0.0) DIIS + Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 30 iters 30 iters @@ -3847,11 +4036,11 @@ task dft optimize Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 18 + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-10 @@ -3863,40 +4052,67 @@ task dft optimize charge = 0.00 wavefunction = closed shell - FXDM(01)= 1.441777022791E-04 -1.821980807601E-04 0.000000000000E+00 a.u. - FXDM(02)= 1.879893478794E-04 -1.259208116397E-04 0.000000000000E+00 a.u. - FXDM(03)= 6.725802633379E-05 -3.309861217899E-04 0.000000000000E+00 a.u. - FXDM(04)= -1.527672106575E-04 2.139920584878E-04 0.000000000000E+00 a.u. - FXDM(05)= -7.118391952548E-05 2.933795382737E-04 0.000000000000E+00 a.u. - FXDM(06)= -1.754739463094E-04 1.317334174282E-04 0.000000000000E+00 a.u. + FXDM(01)= -4.105553041920E-05 -2.277754311009E-04 0.000000000000E+00 a.u. + FXDM(02)= 3.140197362490E-05 -2.154046470596E-04 0.000000000000E+00 a.u. + FXDM(03)= -2.020385362878E-04 -2.718226099880E-04 0.000000000000E+00 a.u. + FXDM(04)= 5.877224871041E-05 2.561270325549E-04 0.000000000000E+00 a.u. + FXDM(05)= 1.711132216386E-04 2.502696004921E-04 0.000000000000E+00 a.u. + FXDM(06)= -1.819337726687E-05 2.086060551015E-04 0.000000000000E+00 a.u. + Using symmetry DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 2.097373 -2.540891 0.000000 -0.000075 0.000096 0.000000 - 2 O 4.262105 -2.130299 0.000000 -0.000047 0.000014 -0.000000 - 3 O -0.069054 -2.967518 0.000000 0.000002 0.000148 -0.000000 - 4 N -2.234652 2.527998 0.000000 0.000031 -0.000066 -0.000000 - 5 O -0.000000 2.826308 0.000000 0.000001 -0.000154 -0.000000 - 6 N -4.355153 2.245919 0.000000 0.000088 -0.000038 0.000000 + 1 C -0.498333 -3.308280 0.000000 -0.000057 0.000059 0.000000 + 2 O 1.254277 -4.644013 0.000000 0.000065 -0.000056 0.000000 + 3 O -2.263228 -1.981549 0.000000 -0.000007 -0.000004 0.000000 + 4 N 0.397335 3.402174 0.000000 -0.000001 -0.000005 0.000000 + 5 O 2.098907 1.923410 0.000000 -0.000008 0.000007 0.000000 + 6 N -1.215857 4.807383 0.000000 0.000008 -0.000002 0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 13.84 | + | CPU | 0.02 | 18.26 | ---------------------------------------- - | WALL | 0.02 | 14.68 | + | WALL | 0.03 | 21.59 | ---------------------------------------- + no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -373.31153557 0.0D+00 0.00015 0.00007 0.00000 0.00000 142.0 +@ 0 -373.31154112 0.0D+00 0.00009 0.00003 0.00000 0.00000 447.7 ok ok ok ok + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 5 3.09088 -0.00000 + 2 Stretch 1 2 1.16609 0.00009 + 3 Stretch 1 3 1.16840 0.00000 + 4 Stretch 4 5 1.19295 -0.00001 + 5 Stretch 4 6 1.13212 -0.00001 + 6 Bend 1 5 4 104.59069 -0.00000 + 7 Bend 2 1 5 100.91065 0.00001 + 8 Bend 3 1 5 79.46842 0.00001 + 9 Bend 6 5 1 104.62272 0.00001 + 10 Torsion 5 1 4 6 180.00000 0.00000 + 11 Torsion 2 1 5 4 180.00000 0.00000 + 12 Torsion 3 1 5 4 0.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- @@ -3912,7 +4128,15 @@ task dft optimize N aug-cc-pvdz 9 23 4s3p2d + Symmetry analysis of basis + -------------------------- + + a' 96 + a" 42 + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. General Information ------------------- @@ -3924,12 +4148,12 @@ task dft optimize Beta electrons : 22 Charge : 0 Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off + Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 138 number of shells: 54 - Convergence on energy requested: 1.00D-08 + Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -3965,7 +4189,7 @@ task dft optimize DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. - Damping( 0%) Levelshifting(0.0) DIIS + Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 30 iters 30 iters @@ -3973,1426 +4197,1491 @@ task dft optimize Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 18 + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : - Time after variat. SCF: 142.1 - Time prior to 1st pass: 142.1 + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a' + 6 a' 7 a' 8 a' 9 a' 10 a' + 11 a' 12 a' 13 a' 14 a" 15 a' + 16 a" 17 a' 18 a' 19 a' 20 a" + 21 a' 22 a" 23 a' 24 a" 25 a' + 26 a' 27 a" 28 a' 29 a' 30 a" + 31 a' 32 a' + + Time after variat. SCF: 449.5 + Time prior to 1st pass: 449.5 Grid_pts file = ./xdm1.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 106 Max. recs in file = 270052 + Max. records in memory = 158 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.80 11799976 - Stack Space remaining (MW): 13.11 13106324 + Heap Space remaining (MW): 123.34 123340476 + Stack Space remaining (MW): 208.70 208703668 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -373.3075323048 -5.63D+02 4.76D-06 3.55D-07 166.2 - d= 0,ls=0.0,diis 2 -373.3075323502 -4.54D-08 1.15D-06 1.07D-08 174.7 - d= 0,ls=0.0,diis 3 -373.3075323481 2.10D-09 9.40D-07 3.30D-08 183.2 -+ XDM dispersion energy (Hy) = -4.003594342846E-03 + d= 0,ls=0.0,diis 1 -373.3076165564 -5.62D+02 6.90D-06 1.43D-06 474.6 + d= 0,ls=0.0,diis 2 -373.3076166795 -1.23D-07 8.66D-07 1.53D-08 504.5 + d= 0,ls=0.0,diis 3 -373.3076166794 4.91D-11 7.09D-07 1.87D-08 533.9 + ++ XDM: a1 = 0.62240 + a2 (ang) = 1.70680 + onlyc? = F + ++ XDM: volume and moments + All results in atomic units. + i V alpha M1 M2 M3 + 1 30.2650398958 9.7871292811 4.3807199419 60.4445348647 1196.9379882538 + 2 23.8273511389 5.4121902500 5.2819860809 42.3396265519 445.2649729813 + 3 23.8273511389 5.4121902500 5.2819860809 42.3396265519 445.2649729813 + 4 27.8140307942 7.4232035847 5.0090997300 52.2164436127 749.7670707228 + 5 23.8273511389 5.4121902500 5.2819860809 42.3396265519 445.2649729813 + 6 27.8140307942 7.4232035847 5.0090997300 52.2164436127 749.7670707228 + ++ XDM: dispersion coefficients + All results in atomic units. + i j C6 C8 C10 Rc Rvdw + 1 1 2.1437336208E+01 8.8736771558E+02 4.0570452118E+04 6.5970407519E+00 7.3313824813E+00 + 2 1 1.6254450788E+01 5.3185475616E+02 1.9173447599E+04 5.8616103065E+00 6.8736505721E+00 + 2 2 1.4293556784E+01 3.4372517102E+02 8.6770683464E+03 4.9639741875E+00 6.3149618516E+00 + 3 1 1.6254450788E+01 5.3185475616E+02 1.9173447599E+04 5.8616103065E+00 6.8736505721E+00 + 3 2 1.4293556784E+01 3.4372517102E+02 8.6770683464E+03 4.9639741875E+00 6.3149618516E+00 + 3 3 1.4293556784E+01 3.4372517102E+02 8.6770683464E+03 4.9639741875E+00 6.3149618516E+00 + 4 1 1.9550665439E+01 7.1033934759E+02 2.8346874953E+04 6.1718520500E+00 7.0667450332E+00 + 4 2 1.6028038755E+01 4.4333965154E+02 1.3125532655E+04 5.3499651377E+00 6.5552026190E+00 + 4 3 1.6028038755E+01 4.4333965154E+02 1.3125532655E+04 5.3499651377E+00 6.5552026190E+00 + 4 4 1.8591783536E+01 5.8141993711E+02 1.9616615266E+04 5.7000397403E+00 6.7730890517E+00 + 5 1 1.6254450788E+01 5.3185475616E+02 1.9173447599E+04 5.8616103065E+00 6.8736505721E+00 + 5 2 1.4293556784E+01 3.4372517102E+02 8.6770683464E+03 4.9639741875E+00 6.3149618516E+00 + 5 3 1.4293556784E+01 3.4372517102E+02 8.6770683464E+03 4.9639741875E+00 6.3149618516E+00 + 5 4 1.6028038755E+01 4.4333965154E+02 1.3125532655E+04 5.3499651377E+00 6.5552026190E+00 + 5 5 1.4293556784E+01 3.4372517102E+02 8.6770683464E+03 4.9639741875E+00 6.3149618516E+00 + 6 1 1.9550665439E+01 7.1033934759E+02 2.8346874953E+04 6.1718520500E+00 7.0667450332E+00 + 6 2 1.6028038755E+01 4.4333965154E+02 1.3125532655E+04 5.3499651377E+00 6.5552026190E+00 + 6 3 1.6028038755E+01 4.4333965154E+02 1.3125532655E+04 5.3499651377E+00 6.5552026190E+00 + 6 4 1.8591783536E+01 5.8141993711E+02 1.9616615266E+04 5.7000397403E+00 6.7730890517E+00 + 6 5 1.6028038755E+01 4.4333965154E+02 1.3125532655E+04 5.3499651377E+00 6.5552026190E+00 + 6 6 1.8591783536E+01 5.8141993711E+02 1.9616615266E+04 5.7000397403E+00 6.7730890517E+00 ++ XDM dispersion energy (Hy) = -3.924217013088E-03 - Total DFT energy = -373.311535942421 - One electron energy = -884.680613922241 - Coulomb energy = 366.389322570566 - Exchange-Corr. energy = -44.792667168070 - Nuclear repulsion energy = 189.776426171667 + Total DFT energy = -373.311540896434 + One electron energy = -882.786085879088 + Coulomb energy = 365.442883474829 + Exchange-Corr. energy = -44.792043616995 + Nuclear repulsion energy = 188.827629341833 - Dispersion correction = -0.004003594343 + Dispersion correction = -0.003924217013 - Numeric. integr. density = 44.000000002193 + Numeric. integr. density = 44.000000001161 - Total iterative time = 41.1s + Total iterative time = 103.9s + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 18.0 18.0 + a" 4.0 4.0 + + DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.926127D+01 - MO Center= -3.1D-04, 1.5D+00, -9.9D-12, r^2= 1.5D-02 + Vector 1 Occ=2.000000D+00 E=-1.926121D+01 Symmetry=a' + MO Center= 1.1D+00, 1.0D+00, -2.8D-19, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 1.006229 5 O s 95 -0.040672 5 O s - 77 0.030460 4 N px + 93 1.006226 5 O s 95 -0.040627 5 O s - Vector 2 Occ=2.000000D+00 E=-1.924077D+01 - MO Center= -2.8D-02, -1.6D+00, 5.7D-11, r^2= 3.4D-02 + Vector 2 Occ=2.000000D+00 E=-1.924072D+01 Symmetry=a' + MO Center= -1.2D+00, -1.1D+00, -1.7D-19, r^2= 3.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 1.003656 3 O s 24 0.059283 2 O s - 49 -0.025750 3 O s + 47 1.003437 3 O s 24 0.062852 2 O s + 49 -0.025691 3 O s - Vector 3 Occ=2.000000D+00 E=-1.924050D+01 - MO Center= 2.2D+00, -1.1D+00, 1.4D-11, r^2= 3.4D-02 + Vector 3 Occ=2.000000D+00 E=-1.924047D+01 Symmetry=a' + MO Center= 6.6D-01, -2.5D+00, -1.7D-19, r^2= 3.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.003647 2 O s 47 -0.058561 3 O s - 26 -0.026206 2 O s + 24 1.003428 2 O s 47 -0.062128 3 O s + 26 -0.026171 2 O s - Vector 4 Occ=2.000000D+00 E=-1.457531D+01 - MO Center= -1.2D+00, 1.3D+00, 6.7D-11, r^2= 2.0D-02 + Vector 4 Occ=2.000000D+00 E=-1.457531D+01 Symmetry=a' + MO Center= 2.1D-01, 1.8D+00, 2.9D-19, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 1.008721 4 N s 72 -0.064189 4 N s - 118 0.054401 6 N s 73 -0.042206 4 N s - 119 0.040925 6 N s 77 0.026834 4 N px - 123 0.025628 6 N px + 70 1.008710 4 N s 72 -0.063990 4 N s + 118 0.054248 6 N s 73 -0.041988 4 N s + 119 0.040776 6 N s - Vector 5 Occ=2.000000D+00 E=-1.444899D+01 - MO Center= -2.3D+00, 1.2D+00, -5.6D-11, r^2= 2.0D-02 + Vector 5 Occ=2.000000D+00 E=-1.444891D+01 Symmetry=a' + MO Center= -6.4D-01, 2.5D+00, 7.1D-20, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 1.008289 6 N s 118 -0.065991 6 N s - 72 0.042694 4 N s 77 -0.042067 4 N px - 123 -0.036116 6 N px + 116 1.008286 6 N s 118 -0.065996 6 N s + 72 0.042730 4 N s 77 -0.032004 4 N px + 78 0.027826 4 N py 123 -0.027662 6 N px - Vector 6 Occ=2.000000D+00 E=-1.039278D+01 - MO Center= 1.1D+00, -1.3D+00, -6.4D-11, r^2= 2.8D-02 + Vector 6 Occ=2.000000D+00 E=-1.039270D+01 Symmetry=a' + MO Center= -2.6D-01, -1.8D+00, 5.6D-19, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.013879 1 C s 2 0.029655 1 C s + 1 1.013874 1 C s 2 0.029648 1 C s - Vector 7 Occ=2.000000D+00 E=-1.256147D+00 - MO Center= -7.7D-01, 1.4D+00, 1.1D-10, r^2= 6.9D-01 + Vector 7 Occ=2.000000D+00 E=-1.256099D+00 Symmetry=a' + MO Center= 5.3D-01, 1.5D+00, 6.7D-18, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.343378 4 N s 72 0.307642 4 N s - 94 0.303975 5 O s 95 0.266885 5 O s - 97 -0.161636 5 O px 73 0.156795 4 N s - 119 -0.135193 6 N s 117 0.128499 6 N s - 120 0.094836 6 N px 74 0.086753 4 N px + 71 0.343407 4 N s 72 0.307668 4 N s + 94 0.304007 5 O s 95 0.266837 5 O s + 73 0.157581 4 N s 119 -0.135616 6 N s + 117 0.128465 6 N s 97 -0.123449 5 O px + 98 0.106729 5 O py 120 0.072233 6 N px - Vector 8 Occ=2.000000D+00 E=-1.174845D+00 - MO Center= 1.1D+00, -1.3D+00, -1.1D-10, r^2= 1.1D+00 + Vector 8 Occ=2.000000D+00 E=-1.174780D+00 Symmetry=a' + MO Center= -2.7D-01, -1.8D+00, -4.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.297000 1 C s 25 0.272693 2 O s - 48 0.272658 3 O s 26 0.244644 2 O s - 49 0.243093 3 O s 3 0.126957 1 C s - 28 -0.120977 2 O px 51 0.120085 3 O px - 18 0.043086 1 C d 2 31 -0.028252 2 O px + 2 0.296979 1 C s 25 0.272856 2 O s + 48 0.272535 3 O s 26 0.244614 2 O s + 49 0.242926 3 O s 3 0.126993 1 C s + 28 -0.098157 2 O px 51 0.097921 3 O px + 29 0.074515 2 O py 52 -0.073440 3 O py - Vector 9 Occ=2.000000D+00 E=-1.135534D+00 - MO Center= 1.1D+00, -1.3D+00, -2.3D-10, r^2= 1.2D+00 + Vector 9 Occ=2.000000D+00 E=-1.135468D+00 Symmetry=a' + MO Center= -2.7D-01, -1.8D+00, -6.0D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.350616 1 C px 25 0.311767 2 O s - 48 -0.312105 3 O s 26 0.256897 2 O s - 49 -0.255890 3 O s 28 -0.129262 2 O px - 51 -0.128201 3 O px 6 0.067657 1 C py - 52 -0.025584 3 O py + 25 0.311658 2 O s 48 -0.312257 3 O s + 5 0.284635 1 C px 26 0.256701 2 O s + 49 -0.255892 3 O s 6 -0.215628 1 C py + 28 -0.104703 2 O px 51 -0.104732 3 O px + 29 0.079608 2 O py 52 0.078390 3 O py - Vector 10 Occ=2.000000D+00 E=-1.100694D+00 - MO Center= -1.4D+00, 1.3D+00, 1.8D-11, r^2= 8.6D-01 + Vector 10 Occ=2.000000D+00 E=-1.100611D+00 Symmetry=a' + MO Center= 4.1D-02, 1.9D+00, -9.5D-17, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.368621 4 N px 118 -0.325125 6 N s - 117 -0.301189 6 N s 95 0.260928 5 O s - 94 0.237372 5 O s 120 -0.207964 6 N px - 71 -0.159831 4 N s 123 -0.105479 6 N px - 97 -0.091233 5 O px 119 -0.070334 6 N s + 118 0.324664 6 N s 117 0.301190 6 N s + 74 -0.280317 4 N px 95 -0.261105 5 O s + 75 0.244317 4 N py 94 -0.237325 5 O s + 71 0.159807 4 N s 120 0.158395 6 N px + 121 -0.137587 6 N py 123 0.079728 6 N px - Vector 11 Occ=2.000000D+00 E=-6.211769D-01 - MO Center= -1.2D-01, 1.5D+00, -1.1D-09, r^2= 1.1D+00 + Vector 11 Occ=2.000000D+00 E=-6.210215D-01 Symmetry=a' + MO Center= 1.0D+00, 1.1D+00, -2.7D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 -0.490881 5 O s 72 0.455598 4 N s - 97 -0.405555 5 O px 73 0.338555 4 N s - 118 -0.330627 6 N s 94 -0.292647 5 O s - 74 0.229070 4 N px 71 0.223229 4 N s - 119 -0.223630 6 N s 96 -0.207641 5 O s + 95 -0.491064 5 O s 72 0.456112 4 N s + 73 0.338328 4 N s 118 -0.331084 6 N s + 97 -0.302675 5 O px 94 -0.292838 5 O s + 98 0.273821 5 O py 71 0.223317 4 N s + 119 -0.224031 6 N s 96 -0.207491 5 O s - Vector 12 Occ=2.000000D+00 E=-5.785892D-01 - MO Center= 6.2D-01, -9.1D-01, 4.5D-10, r^2= 3.6D+00 + Vector 12 Occ=2.000000D+00 E=-5.783413D-01 Symmetry=a' + MO Center= -2.7D-01, -1.2D+00, 6.0D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.314964 3 O px 49 -0.293408 3 O s - 2 0.278023 1 C s 26 -0.267847 2 O s - 28 -0.268880 2 O px 3 0.217309 1 C s - 75 0.199916 4 N py 48 -0.185905 3 O s - 25 -0.176149 2 O s 54 0.145747 3 O px + 49 -0.297303 3 O s 2 0.282768 1 C s + 26 -0.274628 2 O s 51 0.239919 3 O px + 28 -0.234970 2 O px 3 0.221354 1 C s + 52 -0.211038 3 O py 48 -0.189197 3 O s + 25 -0.180307 2 O s 29 0.160621 2 O py - Vector 13 Occ=2.000000D+00 E=-5.735144D-01 - MO Center= -5.7D-01, 8.2D-01, -6.7D-11, r^2= 3.4D+00 + Vector 13 Occ=2.000000D+00 E=-5.733228D-01 Symmetry=a' + MO Center= 2.4D-01, 1.1D+00, 2.2D-30, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.432110 4 N py 98 0.287100 5 O py - 121 0.228934 6 N py 78 0.205964 4 N py - 101 0.184093 5 O py 28 0.161160 2 O px - 26 0.152138 2 O s 2 -0.125280 1 C s - 49 0.124236 3 O s 3 -0.111452 1 C s + 75 0.340171 4 N py 74 0.288743 4 N px + 98 0.212745 5 O py 97 0.201901 5 O px + 121 0.181173 6 N py 78 0.160218 4 N py + 120 0.152564 6 N px 101 0.141013 5 O py + 26 0.139925 2 O s 77 0.139667 4 N px - Vector 14 Occ=2.000000D+00 E=-5.728227D-01 - MO Center= -1.1D+00, 1.3D+00, 1.2D-09, r^2= 1.1D+00 + Vector 14 Occ=2.000000D+00 E=-5.727532D-01 Symmetry=a" + MO Center= 2.9D-01, 1.7D+00, -7.8D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.491655 4 N pz 99 0.317864 5 O pz - 122 0.262786 6 N pz 79 0.235333 4 N pz - 102 0.202035 5 O pz 125 0.072628 6 N pz - 91 0.048579 4 N d 1 132 -0.032952 6 N d 1 - 114 0.030000 5 O d 1 + 76 0.491761 4 N pz 99 0.317884 5 O pz + 122 0.262800 6 N pz 79 0.235388 4 N pz + 102 0.202014 5 O pz 125 0.072623 6 N pz + 91 0.036780 4 N d 1 89 0.032400 4 N d -1 + 132 -0.025091 6 N d 1 - Vector 15 Occ=2.000000D+00 E=-5.335349D-01 - MO Center= 1.2D+00, -1.3D+00, 9.2D-10, r^2= 2.3D+00 + Vector 15 Occ=2.000000D+00 E=-5.334860D-01 Symmetry=a' + MO Center= -2.2D-01, -1.8D+00, -5.2D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.390698 2 O px 5 0.374816 1 C px - 51 -0.374270 3 O px 26 -0.298881 2 O s - 49 0.282956 3 O s 27 -0.151982 2 O s - 50 0.150359 3 O s 25 -0.147960 2 O s - 48 0.138504 3 O s 31 -0.136375 2 O px + 28 -0.320207 2 O px 51 -0.310541 3 O px + 5 0.298669 1 C px 26 -0.298691 2 O s + 49 0.283362 3 O s 29 0.237987 2 O py + 6 -0.234945 1 C py 52 0.225683 3 O py + 27 -0.151710 2 O s 50 0.150594 3 O s - Vector 16 Occ=2.000000D+00 E=-5.260496D-01 - MO Center= 1.1D+00, -1.3D+00, -9.1D-10, r^2= 1.4D+00 + Vector 16 Occ=2.000000D+00 E=-5.259861D-01 Symmetry=a" + MO Center= -2.7D-01, -1.7D+00, -1.8D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.409980 1 C pz 53 0.350114 3 O pz - 30 0.348170 2 O pz 56 0.200533 3 O pz - 33 0.198567 2 O pz 10 0.122008 1 C pz + 7 0.410025 1 C pz 53 0.350079 3 O pz + 30 0.348286 2 O pz 56 0.200469 3 O pz + 33 0.198631 2 O pz 10 0.122034 1 C pz - Vector 17 Occ=2.000000D+00 E=-5.245355D-01 - MO Center= 1.0D+00, -1.3D+00, 1.7D-10, r^2= 1.8D+00 + Vector 17 Occ=2.000000D+00 E=-5.246875D-01 Symmetry=a' + MO Center= -2.6D-01, -1.6D+00, -2.1D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.397932 1 C py 29 0.337441 2 O py - 52 0.336330 3 O py 32 0.195426 2 O py - 55 0.194478 3 O py 9 0.111667 1 C py - 75 0.095572 4 N py 51 -0.071834 3 O px - 5 -0.071108 1 C px 28 -0.070555 2 O px + 6 0.321144 1 C py 29 0.276933 2 O py + 52 0.277280 3 O py 5 0.247065 1 C px + 28 0.206220 2 O px 51 0.205223 3 O px + 55 0.160136 3 O py 32 0.158619 2 O py + 31 0.120478 2 O px 54 0.118556 3 O px - Vector 18 Occ=2.000000D+00 E=-4.902149D-01 - MO Center= -2.4D+00, 1.2D+00, -7.5D-10, r^2= 1.2D+00 + Vector 18 Occ=2.000000D+00 E=-4.901783D-01 Symmetry=a' + MO Center= -6.9D-01, 2.6D+00, -3.5D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.525816 6 N s 120 -0.431426 6 N px - 117 0.300164 6 N s 119 0.283947 6 N s - 74 0.245147 4 N px 73 -0.176177 4 N s - 97 -0.168008 5 O px 72 -0.163101 4 N s - 123 -0.137096 6 N px 71 -0.124587 4 N s + 118 0.526179 6 N s 120 -0.327358 6 N px + 117 0.300215 6 N s 121 0.286488 6 N py + 119 0.284476 6 N s 74 0.186764 4 N px + 73 -0.177764 4 N s 72 -0.163522 4 N s + 75 -0.162255 4 N py 97 -0.128193 5 O px - Vector 19 Occ=2.000000D+00 E=-3.841840D-01 - MO Center= 1.1D+00, -1.3D+00, -6.6D-11, r^2= 2.0D+00 + Vector 19 Occ=2.000000D+00 E=-3.841225D-01 Symmetry=a' + MO Center= -2.6D-01, -1.7D+00, 1.6D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.460764 2 O py 52 -0.455963 3 O py - 32 0.267167 2 O py 55 -0.267057 3 O py - 51 0.089626 3 O px 28 -0.086701 2 O px - 14 0.080037 1 C d -2 54 0.055249 3 O px - 31 -0.050758 2 O px 35 0.047755 2 O py + 29 0.372434 2 O py 52 -0.371186 3 O py + 28 0.284664 2 O px 51 -0.279323 3 O px + 55 -0.219301 3 O py 32 0.216334 2 O py + 31 0.164743 2 O px 54 -0.161735 3 O px + 18 0.083038 1 C d 2 58 -0.041251 3 O py - Vector 20 Occ=2.000000D+00 E=-3.840808D-01 - MO Center= 1.1D+00, -1.3D+00, -1.1D-09, r^2= 1.9D+00 + Vector 20 Occ=2.000000D+00 E=-3.840051D-01 Symmetry=a" + MO Center= -2.7D-01, -1.8D+00, 3.1D-18, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.468385 2 O pz 53 -0.467537 3 O pz - 56 -0.272463 3 O pz 33 0.270966 2 O pz - 17 -0.085177 1 C d 1 59 -0.050446 3 O pz - 36 0.047692 2 O pz 22 -0.037713 1 C d 1 + 30 0.468357 2 O pz 53 -0.467595 3 O pz + 56 -0.272409 3 O pz 33 0.270980 2 O pz + 17 -0.069249 1 C d 1 15 -0.052307 1 C d -1 + 59 -0.050406 3 O pz 36 0.047743 2 O pz + 22 -0.030458 1 C d 1 - Vector 21 Occ=2.000000D+00 E=-3.563329D-01 - MO Center= -9.3D-01, 1.4D+00, -1.1D-11, r^2= 1.9D+00 + Vector 21 Occ=2.000000D+00 E=-3.562038D-01 Symmetry=a' + MO Center= 3.9D-01, 1.6D+00, -1.3D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.513345 5 O py 121 -0.397178 6 N py - 101 0.330528 5 O py 124 -0.223755 6 N py - 75 -0.124953 4 N py 104 0.082477 5 O py - 78 -0.079881 4 N py 97 -0.066316 5 O px - 52 0.057152 3 O py 83 0.055083 4 N d -2 + 98 0.389163 5 O py 97 0.341095 5 O px + 121 -0.301999 6 N py 120 -0.263367 6 N px + 101 0.254566 5 O py 100 0.215736 5 O px + 124 -0.168247 6 N py 123 -0.149996 6 N px + 75 -0.094116 4 N py 74 -0.083359 4 N px - Vector 22 Occ=2.000000D+00 E=-3.562743D-01 - MO Center= -9.4D-01, 1.4D+00, 2.7D-09, r^2= 1.8D+00 + Vector 22 Occ=2.000000D+00 E=-3.561702D-01 Symmetry=a" + MO Center= 4.0D-01, 1.6D+00, 1.1D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 0.518051 5 O pz 122 -0.403069 6 N pz - 102 0.332215 5 O pz 125 -0.225772 6 N pz - 76 -0.126469 4 N pz 105 0.080823 5 O pz - 79 -0.079025 4 N pz 86 -0.056822 4 N d 1 - 91 -0.036541 4 N d 1 128 -0.035919 6 N pz + 99 0.518045 5 O pz 122 -0.403116 6 N pz + 102 0.332142 5 O pz 125 -0.225889 6 N pz + 76 -0.126352 4 N pz 105 0.080829 5 O pz + 79 -0.078936 4 N pz 86 -0.043256 4 N d 1 + 84 -0.037638 4 N d -1 128 -0.035976 6 N pz - Vector 23 Occ=0.000000D+00 E=-3.756320D-02 - MO Center= -1.4D+00, 1.1D+00, -3.2D-09, r^2= 3.2D+00 + Vector 23 Occ=0.000000D+00 E=-3.743654D-02 Symmetry=a' + MO Center= -1.2D-01, 1.8D+00, 5.3D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.516669 1 C s 75 0.509975 4 N py - 78 0.453005 4 N py 127 -0.440107 6 N py - 121 -0.419181 6 N py 81 0.416777 4 N py - 124 -0.396277 6 N py 98 -0.275364 5 O py - 104 -0.250258 5 O py 101 -0.246035 5 O py + 4 0.518720 1 C s 75 0.383639 4 N py + 81 0.380970 4 N py 78 0.357241 4 N py + 74 0.342046 4 N px 126 -0.329080 6 N px + 121 -0.311938 6 N py 127 -0.294490 6 N py + 77 0.289474 4 N px 120 -0.283433 6 N px - Vector 24 Occ=0.000000D+00 E=-3.604211D-02 - MO Center= -1.5D+00, 1.3D+00, 4.5D-09, r^2= 2.1D+00 + Vector 24 Occ=0.000000D+00 E=-3.599463D-02 Symmetry=a" + MO Center= -7.5D-02, 2.0D+00, -6.8D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.533589 4 N pz 79 0.481567 4 N pz - 128 -0.464951 6 N pz 82 0.445106 4 N pz - 122 -0.435907 6 N pz 125 -0.406114 6 N pz - 99 -0.300149 5 O pz 105 -0.282096 5 O pz - 102 -0.267243 5 O pz 13 -0.065151 1 C pz + 76 0.533615 4 N pz 79 0.481606 4 N pz + 128 -0.465060 6 N pz 82 0.444883 4 N pz + 122 -0.435807 6 N pz 125 -0.406024 6 N pz + 99 -0.300305 5 O pz 105 -0.282269 5 O pz + 102 -0.267338 5 O pz 13 -0.063974 1 C pz - Vector 25 Occ=0.000000D+00 E=-2.071000D-02 - MO Center= 4.5D-01, -5.4D-01, -2.8D-09, r^2= 9.1D+00 + Vector 25 Occ=0.000000D+00 E=-2.085102D-02 Symmetry=a' + MO Center= -9.9D-02, -7.0D-01, 1.8D-15, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.190728 4 N s 4 1.866373 1 C s - 96 -1.130906 5 O s 50 -0.766858 3 O s - 119 -0.751130 6 N s 27 -0.724063 2 O s - 3 0.616474 1 C s 126 -0.347538 6 N px - 103 0.297522 5 O px 95 -0.291233 5 O s + 73 2.171773 4 N s 4 1.858837 1 C s + 96 -1.124988 5 O s 50 -0.763794 3 O s + 119 -0.732512 6 N s 27 -0.719635 2 O s + 3 0.615972 1 C s 103 0.314155 5 O px + 127 0.299022 6 N py 95 -0.290989 5 O s - Vector 26 Occ=0.000000D+00 E= 1.400341D-02 - MO Center= 2.8D-01, -3.2D-01, -1.5D-07, r^2= 1.1D+01 + Vector 26 Occ=0.000000D+00 E= 1.369516D-02 Symmetry=a' + MO Center= -3.7D-02, -3.4D-01, 7.4D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.027505 4 N s 119 -2.017891 6 N s - 96 -1.516227 5 O s 126 -0.734806 6 N px - 12 0.668243 1 C py 4 -0.621413 1 C s - 103 0.487894 5 O px 11 -0.467649 1 C px - 27 0.426640 2 O s 35 -0.363147 2 O py + 73 4.238069 4 N s 119 -2.141394 6 N s + 96 -1.569263 5 O s 12 0.791097 1 C py + 4 -0.671077 1 C s 126 -0.588899 6 N px + 127 0.505517 6 N py 27 0.452207 2 O s + 103 0.396686 5 O px 95 -0.343896 5 O s - Vector 27 Occ=0.000000D+00 E= 1.440446D-02 - MO Center= 1.1D+00, -1.3D+00, 1.5D-07, r^2= 2.1D+00 + Vector 27 Occ=0.000000D+00 E= 1.448039D-02 Symmetry=a" + MO Center= -2.6D-01, -1.7D+00, -1.1D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.660177 1 C pz 7 0.584803 1 C pz - 13 0.578371 1 C pz 30 -0.365298 2 O pz - 53 -0.362059 3 O pz 36 -0.357724 2 O pz - 59 -0.357605 3 O pz 33 -0.346847 2 O pz - 56 -0.345559 3 O pz 128 -0.034812 6 N pz + 10 0.660150 1 C pz 7 0.584602 1 C pz + 13 0.579562 1 C pz 30 -0.365253 2 O pz + 53 -0.362191 3 O pz 36 -0.357946 2 O pz + 59 -0.357906 3 O pz 33 -0.346808 2 O pz + 56 -0.345580 3 O pz 128 -0.032298 6 N pz - Vector 28 Occ=0.000000D+00 E= 1.743062D-02 - MO Center= 5.8D-01, -7.4D-01, 4.4D-08, r^2= 6.5D+00 + Vector 28 Occ=0.000000D+00 E= 1.717265D-02 Symmetry=a' + MO Center= -1.8D-01, -1.0D+00, -4.5D-15, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.119084 4 N s 119 -2.593731 6 N s - 96 -1.097045 5 O s 126 -0.745171 6 N px - 4 -0.696746 1 C s 80 -0.594165 4 N px - 6 -0.523928 1 C py 9 -0.516291 1 C py - 103 0.448438 5 O px 27 0.437140 2 O s + 73 3.950091 4 N s 119 -2.506776 6 N s + 96 -1.029621 5 O s 4 -0.662900 1 C s + 126 -0.605476 6 N px 81 0.456593 4 N py + 6 -0.429627 1 C py 127 0.419277 6 N py + 27 0.415344 2 O s 9 -0.385959 1 C py - Vector 29 Occ=0.000000D+00 E= 4.282860D-02 - MO Center= 1.5D-01, -6.9D-01, 3.1D-08, r^2= 1.6D+01 + Vector 29 Occ=0.000000D+00 E= 4.278130D-02 Symmetry=a' + MO Center= -4.1D-01, -5.9D-01, -7.4D-17, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 6.314803 6 N s 73 -5.361813 4 N s - 80 2.605493 4 N px 126 1.642226 6 N px - 11 1.547049 1 C px 50 1.423522 3 O s - 27 -1.121617 2 O s 96 -1.052993 5 O s - 12 0.692116 1 C py 118 0.631020 6 N s + 119 6.240706 6 N s 73 -5.273769 4 N s + 81 -1.946436 4 N py 80 1.723429 4 N px + 11 1.545557 1 C px 50 1.426467 3 O s + 126 1.328985 6 N px 27 -1.119801 2 O s + 96 -1.065609 5 O s 127 -0.981227 6 N py - Vector 30 Occ=0.000000D+00 E= 4.420830D-02 - MO Center= 6.8D-01, -9.9D-01, -1.3D-07, r^2= 1.1D+01 + Vector 30 Occ=0.000000D+00 E= 4.425285D-02 Symmetry=a" + MO Center= -2.8D-01, -1.2D+00, 6.2D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.343528 1 C pz 82 0.307434 4 N pz - 36 -0.269406 2 O pz 59 -0.253324 3 O pz - 7 -0.236908 1 C pz 10 -0.185967 1 C pz - 125 -0.119650 6 N pz 105 -0.110569 5 O pz - 122 -0.098750 6 N pz 99 -0.097621 5 O pz + 13 1.341195 1 C pz 82 0.317324 4 N pz + 36 -0.268897 2 O pz 59 -0.250094 3 O pz + 7 -0.237469 1 C pz 10 -0.187259 1 C pz + 125 -0.119322 6 N pz 105 -0.110659 5 O pz + 99 -0.097246 5 O pz 122 -0.097358 6 N pz - Vector 31 Occ=0.000000D+00 E= 6.687662D-02 - MO Center= -1.5D+00, 2.4D-01, 2.2D-08, r^2= 2.0D+01 + Vector 31 Occ=0.000000D+00 E= 6.653322D-02 Symmetry=a' + MO Center= -8.5D-01, 1.3D+00, 3.1D-15, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.872234 4 N s 119 -12.271024 6 N s - 80 -4.066529 4 N px 126 -3.619750 6 N px - 11 1.251184 1 C px 118 -1.101227 6 N s - 27 -0.995773 2 O s 72 0.980773 4 N s - 50 0.752105 3 O s 77 -0.635767 4 N px + 73 12.736321 4 N s 119 -12.001454 6 N s + 80 -3.015625 4 N px 81 2.578279 4 N py + 126 -2.576385 6 N px 127 2.475135 6 N py + 118 -1.082164 6 N s 12 -1.059991 1 C py + 27 -0.963689 2 O s 72 0.968054 4 N s - Vector 32 Occ=0.000000D+00 E= 6.945180D-02 - MO Center= 3.7D-01, -6.6D-01, -1.1D-08, r^2= 1.7D+01 + Vector 32 Occ=0.000000D+00 E= 6.921465D-02 Symmetry=a' + MO Center= -2.5D-01, -6.3D-01, -2.1D-15, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 6.548035 6 N s 80 3.512084 4 N px - 73 -3.249063 4 N s 96 -2.259597 5 O s - 12 -2.132509 1 C py 4 -1.880843 1 C s - 126 1.343965 6 N px 81 1.118483 4 N py - 50 0.738645 3 O s 27 0.664431 2 O s + 119 7.032016 6 N s 73 -3.805808 4 N s + 80 3.261109 4 N px 96 -2.248554 5 O s + 81 -1.984191 4 N py 4 -1.823513 1 C s + 12 -1.724933 1 C py 11 -1.278871 1 C px + 126 1.156691 6 N px 127 -0.981447 6 N py - Vector 33 Occ=0.000000D+00 E= 9.106753D-02 - MO Center= -1.0D+00, 7.1D-01, -2.9D-08, r^2= 1.2D+01 + Vector 33 Occ=0.000000D+00 E= 9.065800D-02 Symmetry=a" + MO Center= -1.4D-01, 1.2D+00, 1.3D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.732400 1 C pz 128 -0.554103 6 N pz - 82 -0.541650 4 N pz 125 0.328247 6 N pz - 59 -0.236351 3 O pz 122 0.211243 6 N pz - 99 0.118025 5 O pz 10 -0.094724 1 C pz - 91 -0.089214 4 N d 1 7 -0.088040 1 C pz + 13 0.727379 1 C pz 128 -0.554200 6 N pz + 82 -0.537933 4 N pz 125 0.327862 6 N pz + 59 -0.242613 3 O pz 122 0.211527 6 N pz + 99 0.118552 5 O pz 10 -0.092983 1 C pz + 7 -0.088132 1 C pz 105 -0.082974 5 O pz - Vector 34 Occ=0.000000D+00 E= 1.104563D-01 - MO Center= -3.8D-01, 2.9D-01, 1.5D-08, r^2= 1.4D+01 + Vector 34 Occ=0.000000D+00 E= 1.104292D-01 Symmetry=a' + MO Center= -1.1D-01, 4.5D-01, -1.2D-15, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.578090 5 O s 73 -2.208871 4 N s - 80 -1.813082 4 N px 103 -1.035670 5 O px - 127 0.949239 6 N py 3 -0.856922 1 C s - 50 0.767960 3 O s 119 -0.737613 6 N s - 27 0.711669 2 O s 12 0.699439 1 C py + 96 2.350358 5 O s 73 -1.671046 4 N s + 80 -1.590426 4 N px 119 -1.037310 6 N s + 81 0.941298 4 N py 3 -0.888408 1 C s + 126 0.861617 6 N px 27 0.808500 2 O s + 50 0.748443 3 O s 104 0.713698 5 O py - Vector 35 Occ=0.000000D+00 E= 1.193508D-01 - MO Center= -9.6D-02, 3.4D-01, 2.1D-08, r^2= 1.5D+01 + Vector 35 Occ=0.000000D+00 E= 1.180817D-01 Symmetry=a' + MO Center= 2.3D-01, 3.5D-01, -1.9D-16, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.407123 4 N s 119 -3.698797 6 N s - 96 -2.955658 5 O s 126 -2.011348 6 N px - 27 1.392248 2 O s 103 1.079092 5 O px - 4 -1.072030 1 C s 80 0.807228 4 N px - 81 -0.710500 4 N py 34 -0.701101 2 O px + 73 6.557216 4 N s 119 -3.725054 6 N s + 96 -3.078808 5 O s 127 1.824012 6 N py + 27 1.248143 2 O s 103 1.216468 5 O px + 81 -1.071897 4 N py 126 -1.004562 6 N px + 4 -0.883595 1 C s 35 0.716424 2 O py - Vector 36 Occ=0.000000D+00 E= 1.272233D-01 - MO Center= -1.9D-01, 3.3D-01, 5.2D-08, r^2= 1.2D+01 + Vector 36 Occ=0.000000D+00 E= 1.270525D-01 Symmetry=a' + MO Center= 1.2D-01, 3.0D-01, -2.3D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.538695 1 C s 73 -2.554586 4 N s - 27 -2.303928 2 O s 50 -2.225603 3 O s - 3 1.384694 1 C s 34 1.066623 2 O px - 12 1.045097 1 C py 11 -0.991804 1 C px - 81 0.833871 4 N py 80 -0.729684 4 N px + 4 4.503587 1 C s 73 -2.540962 4 N s + 27 -2.317282 2 O s 50 -2.237072 3 O s + 12 1.432449 1 C py 3 1.406381 1 C s + 81 1.111254 4 N py 35 -0.858534 2 O py + 34 0.679779 2 O px 119 0.595113 6 N s - Vector 37 Occ=0.000000D+00 E= 1.320075D-01 - MO Center= -5.9D-01, 3.8D-01, 5.5D-08, r^2= 1.2D+01 + Vector 37 Occ=0.000000D+00 E= 1.324576D-01 Symmetry=a" + MO Center= -1.0D-01, 7.2D-01, -9.7D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 82 1.436904 4 N pz 128 -1.421540 6 N pz - 59 -0.767503 3 O pz 36 0.684830 2 O pz - 105 0.392690 5 O pz 13 -0.286467 1 C pz - 22 0.282820 1 C d 1 91 0.221227 4 N d 1 - 99 -0.120838 5 O pz 137 0.107346 6 N d 1 + 82 1.426451 4 N pz 128 -1.428191 6 N pz + 59 -0.760189 3 O pz 36 0.679964 2 O pz + 105 0.403001 5 O pz 13 -0.286479 1 C pz + 20 0.218817 1 C d -1 22 0.179390 1 C d 1 + 89 0.156834 4 N d -1 91 0.157350 4 N d 1 - Vector 38 Occ=0.000000D+00 E= 1.449532D-01 - MO Center= -1.6D-01, -1.6D-01, 1.7D-08, r^2= 1.2D+01 + Vector 38 Occ=0.000000D+00 E= 1.452691D-01 Symmetry=a' + MO Center= -2.0D-01, 8.0D-02, -5.3D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.005817 1 C s 50 -2.796906 3 O s - 81 -2.667270 4 N py 73 2.116078 4 N s - 27 -2.077906 2 O s 127 1.527994 6 N py - 119 -1.368999 6 N s 3 0.977493 1 C s - 104 0.547098 5 O py 23 0.500765 1 C d 2 + 4 2.991524 1 C s 50 -2.717382 3 O s + 27 -2.099991 2 O s 80 -1.953066 4 N px + 81 -1.807058 4 N py 73 1.794464 4 N s + 127 1.334656 6 N py 119 -1.267734 6 N s + 3 0.987118 1 C s 126 0.899659 6 N px - Vector 39 Occ=0.000000D+00 E= 1.502668D-01 - MO Center= 2.5D-01, -5.5D-02, -8.3D-09, r^2= 1.4D+01 + Vector 39 Occ=0.000000D+00 E= 1.500589D-01 Symmetry=a' + MO Center= 1.3D-01, -2.9D-01, 7.4D-16, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.507786 5 O s 80 -2.219739 4 N px - 119 -1.408836 6 N s 4 -1.385493 1 C s - 35 1.070603 2 O py 81 -0.974677 4 N py - 127 0.950722 6 N py 50 0.923694 3 O s - 27 0.658914 2 O s 58 -0.607286 3 O py + 96 2.487171 5 O s 80 -2.111169 4 N px + 4 -1.592524 1 C s 119 -1.399099 6 N s + 34 1.079668 2 O px 81 1.084525 4 N py + 50 1.074133 3 O s 126 1.006876 6 N px + 27 0.790602 2 O s 57 -0.493829 3 O px - Vector 40 Occ=0.000000D+00 E= 1.547715D-01 - MO Center= -2.3D-01, -3.7D-01, 4.8D-09, r^2= 1.4D+01 + Vector 40 Occ=0.000000D+00 E= 1.540603D-01 Symmetry=a" + MO Center= -4.3D-01, -1.1D-01, -2.0D-16, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -1.616509 6 N pz 82 1.494366 4 N pz - 59 1.072827 3 O pz 36 -1.026659 2 O pz - 22 -0.400009 1 C d 1 105 -0.223144 5 O pz - 125 0.130319 6 N pz 122 0.120906 6 N pz - 30 0.117118 2 O pz 20 0.115998 1 C d -1 + 128 -1.597495 6 N pz 82 1.479791 4 N pz + 59 1.072536 3 O pz 36 -1.029520 2 O pz + 22 -0.353545 1 C d 1 105 -0.228334 5 O pz + 20 -0.219997 1 C d -1 125 0.130204 6 N pz + 122 0.121088 6 N pz 30 0.117122 2 O pz - Vector 41 Occ=0.000000D+00 E= 1.891092D-01 - MO Center= 1.9D-02, 1.6D-01, -3.3D-08, r^2= 1.1D+01 + Vector 41 Occ=0.000000D+00 E= 1.888977D-01 Symmetry=a' + MO Center= 1.4D-01, 1.1D-01, -2.4D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.408186 4 N s 96 -5.691223 5 O s - 4 -3.861999 1 C s 80 3.574780 4 N px - 81 -2.048099 4 N py 50 1.472359 3 O s - 58 -1.144581 3 O py 27 1.065456 2 O s - 127 1.052034 6 N py 103 1.035797 5 O px + 73 7.105147 4 N s 96 -5.663210 5 O s + 81 -4.071731 4 N py 4 -3.774433 1 C s + 50 1.519830 3 O s 58 -1.373085 3 O py + 127 1.373739 6 N py 27 1.022286 2 O s + 80 0.888559 4 N px 104 -0.720385 5 O py - Vector 42 Occ=0.000000D+00 E= 2.039650D-01 - MO Center= 4.2D-03, 6.1D-02, 3.5D-09, r^2= 1.3D+01 + Vector 42 Occ=0.000000D+00 E= 2.029638D-01 Symmetry=a' + MO Center= 6.1D-02, 4.4D-02, 1.5D-16, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.886909 2 O px 57 1.819561 3 O px - 27 -1.613737 2 O s 81 1.468869 4 N py - 103 -1.440169 5 O px 11 -1.399257 1 C px - 119 -1.365013 6 N s 96 1.275035 5 O s - 50 1.175165 3 O s 127 -1.175145 6 N py + 27 1.569968 2 O s 34 -1.573766 2 O px + 126 1.500690 6 N px 80 -1.365879 4 N px + 58 1.358690 3 O py 96 -1.289416 5 O s + 103 1.257678 5 O px 12 -1.237188 1 C py + 119 1.213180 6 N s 57 -1.153643 3 O px - Vector 43 Occ=0.000000D+00 E= 2.086510D-01 - MO Center= 3.5D-01, -3.3D-01, 1.4D-07, r^2= 1.2D+01 + Vector 43 Occ=0.000000D+00 E= 2.091094D-01 Symmetry=a" + MO Center= -1.6D-02, -4.7D-01, -9.8D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 82 2.970256 4 N pz 13 2.167061 1 C pz - 105 -1.951625 5 O pz 59 -1.795862 3 O pz - 128 -1.539186 6 N pz 36 -1.370377 2 O pz - 10 0.376184 1 C pz 20 -0.166709 1 C d -1 - 33 0.148172 2 O pz 102 0.138762 5 O pz + 82 3.004243 4 N pz 13 2.163675 1 C pz + 105 -1.966324 5 O pz 59 -1.794331 3 O pz + 128 -1.563214 6 N pz 36 -1.364883 2 O pz + 10 0.373521 1 C pz 22 0.154879 1 C d 1 + 33 0.148990 2 O pz 102 0.138487 5 O pz - Vector 44 Occ=0.000000D+00 E= 2.116735D-01 - MO Center= -4.0D-01, 1.1D-01, -1.0D-07, r^2= 1.4D+01 + Vector 44 Occ=0.000000D+00 E= 2.101885D-01 Symmetry=a' + MO Center= -2.1D-01, 3.8D-01, 1.0D-13, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.983097 4 N s 119 -5.264369 6 N s - 80 -2.834859 4 N px 127 -2.035954 6 N py - 81 1.916376 4 N py 35 1.291779 2 O py - 57 1.126214 3 O px 104 -1.086037 5 O py - 12 -0.947096 1 C py 103 0.864243 5 O px + 73 6.699823 4 N s 119 -4.997339 6 N s + 81 3.284129 4 N py 126 -1.684188 6 N px + 104 -1.341236 5 O py 35 1.109344 2 O py + 127 -1.110105 6 N py 58 -0.896570 3 O py + 12 -0.880543 1 C py 34 0.737813 2 O px - Vector 45 Occ=0.000000D+00 E= 2.228724D-01 - MO Center= 1.9D-01, -3.7D-01, -7.2D-09, r^2= 1.2D+01 + Vector 45 Occ=0.000000D+00 E= 2.230743D-01 Symmetry=a' + MO Center= -2.1D-01, -5.0D-01, 1.7D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 5.898261 6 N s 73 -4.622261 4 N s - 80 4.225963 4 N px 57 -2.203016 3 O px - 58 -2.213387 3 O py 34 -1.965710 2 O px - 11 1.909734 1 C px 104 -1.853202 5 O py - 50 -1.775649 3 O s 103 -1.753419 5 O px + 119 5.463120 6 N s 73 -4.260346 4 N s + 80 3.730139 4 N px 57 -3.140254 3 O px + 103 -2.433833 5 O px 11 2.313609 1 C px + 81 -1.878840 4 N py 34 -1.850181 2 O px + 50 -1.804559 3 O s 27 1.400076 2 O s - Vector 46 Occ=0.000000D+00 E= 2.264922D-01 - MO Center= 4.1D-01, 2.2D-01, 1.3D-07, r^2= 1.4D+01 + Vector 46 Occ=0.000000D+00 E= 2.261372D-01 Symmetry=a" + MO Center= 4.3D-01, -1.7D-01, -1.9D-15, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 82 4.121979 4 N pz 105 -2.400546 5 O pz - 128 -2.213421 6 N pz 13 -1.724048 1 C pz - 36 1.672060 2 O pz 59 0.848411 3 O pz - 10 -0.231143 1 C pz 56 -0.169419 3 O pz - 22 0.142442 1 C d 1 102 0.135865 5 O pz + 82 4.087423 4 N pz 105 -2.374060 5 O pz + 128 -2.201971 6 N pz 13 -1.732544 1 C pz + 36 1.674681 2 O pz 59 0.864943 3 O pz + 10 -0.237125 1 C pz 22 0.175342 1 C d 1 + 56 -0.169074 3 O pz 102 0.134595 5 O pz - Vector 47 Occ=0.000000D+00 E= 2.326673D-01 - MO Center= 2.4D-01, -9.7D-01, -1.2D-07, r^2= 1.2D+01 + Vector 47 Occ=0.000000D+00 E= 2.315693D-01 Symmetry=a' + MO Center= -4.7D-01, -6.9D-01, -7.3D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 5.903568 6 N s 80 4.891418 4 N px - 73 -4.511182 4 N s 12 -2.483010 1 C py - 58 1.802150 3 O py 57 -1.393937 3 O px - 35 1.340642 2 O py 81 1.078998 4 N py - 104 -1.066476 5 O py 96 -0.992505 5 O s + 119 5.613763 6 N s 73 -4.321551 4 N s + 80 4.152675 4 N px 81 -2.777517 4 N py + 58 2.184129 3 O py 12 -2.076950 1 C py + 103 -1.539393 5 O px 11 -1.265038 1 C px + 35 0.999124 2 O py 96 -0.895122 5 O s - Vector 48 Occ=0.000000D+00 E= 2.514974D-01 - MO Center= 8.7D-01, -6.1D-01, -3.2D-09, r^2= 1.4D+01 + Vector 48 Occ=0.000000D+00 E= 2.517122D-01 Symmetry=a' + MO Center= 1.4D-01, -1.1D+00, 1.3D-16, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.776473 4 N s 119 -8.317821 6 N s - 50 -3.659023 3 O s 11 -2.985831 1 C px - 27 2.896709 2 O s 80 -2.601367 4 N px - 81 2.424175 4 N py 103 2.009257 5 O px - 104 -1.994472 5 O py 126 -1.601698 6 N px + 73 8.773205 4 N s 119 -8.305953 6 N s + 50 -3.656953 3 O s 81 3.594154 4 N py + 27 2.864240 2 O s 104 -2.814393 5 O py + 11 -2.221847 1 C px 12 2.022270 1 C py + 126 -1.874169 6 N px 35 -1.364020 2 O py - Vector 49 Occ=0.000000D+00 E= 2.785990D-01 - MO Center= -2.5D+00, 9.7D-01, -6.1D-09, r^2= 1.2D+01 + Vector 49 Occ=0.000000D+00 E= 2.782668D-01 Symmetry=a' + MO Center= -9.5D-01, 2.5D+00, 6.3D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 -40.690303 6 N s 73 39.459095 4 N s - 80 -13.827204 4 N px 126 -8.376372 6 N px - 81 -2.480678 4 N py 72 2.420438 4 N s - 118 -2.309843 6 N s 123 -2.316110 6 N px - 77 -2.282925 4 N px 103 1.970946 5 O px + 119 -40.615551 6 N s 73 39.359592 4 N s + 80 -10.963968 4 N px 81 8.817953 4 N py + 126 -6.265980 6 N px 127 5.587496 6 N py + 72 2.402009 4 N s 118 -2.285280 6 N s + 103 2.177597 5 O px 123 -1.791813 6 N px - Vector 50 Occ=0.000000D+00 E= 2.991333D-01 - MO Center= 4.7D-01, 1.2D-01, -2.4D-10, r^2= 1.2D+01 + Vector 50 Occ=0.000000D+00 E= 2.980365D-01 Symmetry=a' + MO Center= 3.5D-01, -2.9D-01, -4.4D-19, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -4.451281 3 O s 81 -4.464808 4 N py - 27 4.427057 2 O s 119 -3.997926 6 N s - 73 3.142394 4 N s 104 2.658962 5 O py - 127 1.870912 6 N py 8 -1.705839 1 C px - 34 -1.713386 2 O px 103 -1.567537 5 O px + 119 4.924570 6 N s 50 4.395860 3 O s + 27 -4.342955 2 O s 73 -4.317442 4 N s + 80 3.804551 4 N px 104 -2.757815 5 O py + 81 2.298536 4 N py 127 -2.200343 6 N py + 35 -1.825538 2 O py 57 1.296017 3 O px - Vector 51 Occ=0.000000D+00 E= 3.021785D-01 - MO Center= 8.3D-01, -8.1D-01, -1.2D-08, r^2= 6.0D+00 + Vector 51 Occ=0.000000D+00 E= 3.027666D-01 Symmetry=a" + MO Center= -4.9D-02, -1.2D+00, -3.7D-17, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.232107 5 O pz 82 1.192597 4 N pz - 20 0.892675 1 C d -1 13 0.599488 1 C pz - 128 -0.503650 6 N pz 59 -0.483874 3 O pz - 22 0.260669 1 C d 1 89 -0.179723 4 N d -1 - 36 -0.164900 2 O pz 91 -0.158939 4 N d 1 + 105 -1.240248 5 O pz 82 1.218188 4 N pz + 20 0.790049 1 C d -1 13 0.579205 1 C pz + 128 -0.517727 6 N pz 22 -0.495512 1 C d 1 + 59 -0.462940 3 O pz 89 -0.229487 4 N d -1 + 36 -0.156904 2 O pz 125 0.092039 6 N pz - Vector 52 Occ=0.000000D+00 E= 3.201799D-01 - MO Center= 8.4D-01, -5.4D-01, -1.9D-08, r^2= 9.2D+00 + Vector 52 Occ=0.000000D+00 E= 3.195171D-01 Symmetry=a' + MO Center= 1.8D-01, -9.8D-01, 1.5D-15, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.884013 4 N s 119 -11.152836 6 N s - 96 -5.447669 5 O s 3 4.135608 1 C s - 27 -4.080212 2 O s 4 2.683911 1 C s - 126 -2.551173 6 N px 50 -2.233607 3 O s - 103 2.118202 5 O px 80 -1.841475 4 N px + 73 16.225837 4 N s 119 -11.428551 6 N s + 96 -5.514966 5 O s 27 -4.156892 2 O s + 3 4.092679 1 C s 4 2.635794 1 C s + 126 -2.223017 6 N px 50 -2.074744 3 O s + 104 -2.028190 5 O py 72 1.783654 4 N s - Vector 53 Occ=0.000000D+00 E= 3.548476D-01 - MO Center= 5.4D-01, -5.3D-02, -2.7D-08, r^2= 9.7D+00 + Vector 53 Occ=0.000000D+00 E= 3.546026D-01 Symmetry=a' + MO Center= 3.5D-01, -4.1D-01, 4.8D-16, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.843885 4 N s 96 -10.008556 5 O s - 4 -6.402702 1 C s 50 4.224981 3 O s - 27 4.109491 2 O s 119 -3.729664 6 N s - 3 -3.677858 1 C s 80 3.236904 4 N px - 103 2.694782 5 O px 126 -1.750234 6 N px + 73 13.727681 4 N s 96 -10.152648 5 O s + 4 -6.345229 1 C s 50 4.227095 3 O s + 27 4.114217 2 O s 3 -3.701413 1 C s + 119 -3.577090 6 N s 80 2.765633 4 N px + 104 -2.539774 5 O py 81 -1.969784 4 N py - Vector 54 Occ=0.000000D+00 E= 3.732654D-01 - MO Center= 6.2D-01, 2.5D-01, -5.6D-09, r^2= 8.7D+00 + Vector 54 Occ=0.000000D+00 E= 3.725450D-01 Symmetry=a' + MO Center= 5.7D-01, -3.3D-01, 1.2D-16, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 9.296595 5 O s 73 -8.231262 4 N s - 80 -3.067457 4 N px 77 -1.821033 4 N px - 50 1.623842 3 O s 119 1.541757 6 N s - 104 -1.508716 5 O py 27 -1.463788 2 O s - 72 -1.312566 4 N s 81 1.291444 4 N py + 96 9.002587 5 O s 73 -7.846679 4 N s + 81 3.051760 4 N py 50 1.659479 3 O s + 103 -1.609256 5 O px 119 1.432449 6 N s + 77 -1.345070 4 N px 72 -1.289126 4 N s + 27 -1.256382 2 O s 127 -1.244619 6 N py - Vector 55 Occ=0.000000D+00 E= 4.256912D-01 - MO Center= -1.3D+00, 9.3D-01, -5.2D-09, r^2= 4.0D+00 + Vector 55 Occ=0.000000D+00 E= 4.232990D-01 Symmetry=a" + MO Center= -1.5D-01, 1.6D+00, -3.6D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.570642 4 N d -1 135 0.458795 6 N d -1 - 59 0.369700 3 O pz 20 0.333206 1 C d -1 - 105 -0.171936 5 O pz 10 0.128946 1 C pz - 13 -0.106847 1 C pz 7 -0.087797 1 C pz - 91 0.086428 4 N d 1 36 -0.068605 2 O pz + 89 0.446866 4 N d -1 91 -0.370706 4 N d 1 + 135 0.350744 6 N d -1 59 0.344307 3 O pz + 137 -0.298152 6 N d 1 22 -0.250334 1 C d 1 + 20 0.191588 1 C d -1 105 -0.166530 5 O pz + 10 0.135046 1 C pz 13 -0.096449 1 C pz - Vector 56 Occ=0.000000D+00 E= 4.876619D-01 - MO Center= -8.1D-01, 4.3D-01, -5.1D-09, r^2= 7.1D+00 + Vector 56 Occ=0.000000D+00 E= 4.865138D-01 Symmetry=a' + MO Center= -2.2D-01, 9.8D-01, -1.5D-16, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.371548 3 O s 58 1.625251 3 O py - 3 -1.515671 1 C s 80 -1.507096 4 N px - 119 -1.456980 6 N s 96 1.269369 5 O s - 8 0.960966 1 C px 72 0.953041 4 N s - 118 -0.870172 6 N s 92 0.819432 4 N d 2 + 50 2.219383 3 O s 119 -1.431141 6 N s + 3 -1.423944 1 C s 96 1.220469 5 O s + 81 1.158680 4 N py 57 1.114890 3 O px + 58 1.077409 3 O py 80 -1.005833 4 N px + 104 0.984696 5 O py 72 0.902328 4 N s - Vector 57 Occ=0.000000D+00 E= 5.342614D-01 - MO Center= -4.5D-01, 8.1D-02, -8.9D-09, r^2= 6.7D+00 + Vector 57 Occ=0.000000D+00 E= 5.341157D-01 Symmetry=a' + MO Center= -2.3D-01, 2.8D-01, -3.0D-15, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.907234 4 N s 77 2.228005 4 N px - 118 2.212222 6 N s 119 -1.832848 6 N s - 80 -1.819014 4 N px 72 -1.587962 4 N s - 19 -1.489228 1 C d -2 123 1.338555 6 N px - 8 -1.263458 1 C px 50 -1.255822 3 O s + 73 2.813762 4 N s 118 2.199552 6 N s + 119 -1.744914 6 N s 23 -1.623821 1 C d 2 + 72 -1.596852 4 N s 78 -1.588381 4 N py + 77 1.512416 4 N px 81 1.317184 4 N py + 50 -1.288167 3 O s 9 1.253420 1 C py - Vector 58 Occ=0.000000D+00 E= 5.509078D-01 - MO Center= 2.4D-01, -1.1D+00, -1.1D-08, r^2= 5.5D+00 + Vector 58 Occ=0.000000D+00 E= 5.523918D-01 Symmetry=a" + MO Center= -6.3D-01, -9.4D-01, 5.5D-16, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.720591 1 C d 1 10 1.594634 1 C pz - 59 -1.429235 3 O pz 56 -0.914964 3 O pz - 7 -0.518304 1 C pz 33 0.490749 2 O pz - 13 0.463359 1 C pz 20 -0.408405 1 C d -1 - 68 0.341250 3 O d 1 135 0.292236 6 N d -1 + 10 1.529087 1 C pz 22 1.524572 1 C d 1 + 59 -1.433702 3 O pz 20 1.070548 1 C d -1 + 56 -0.944608 3 O pz 33 0.537436 2 O pz + 7 -0.496379 1 C pz 13 0.444229 1 C pz + 89 -0.283283 4 N d -1 135 0.271380 6 N d -1 - Vector 59 Occ=0.000000D+00 E= 5.573527D-01 - MO Center= -6.2D-01, 4.1D-01, -8.0D-09, r^2= 7.6D+00 + Vector 59 Occ=0.000000D+00 E= 5.572073D-01 Symmetry=a' + MO Center= -1.6D-01, 1.0D+00, -4.7D-16, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 4.437878 6 N s 73 -3.659460 4 N s - 80 2.968099 4 N px 96 -1.926099 5 O s - 9 1.318338 1 C py 50 -0.856373 3 O s - 35 -0.766110 2 O py 3 0.754779 1 C s - 72 0.723382 4 N s 136 0.701475 6 N d 0 + 119 5.235879 6 N s 73 -4.601298 4 N s + 80 2.357400 4 N px 81 -2.320131 4 N py + 96 -1.856019 5 O s 9 1.248318 1 C py + 50 -0.773372 3 O s 136 0.726034 6 N d 0 + 72 0.682822 4 N s 3 0.656162 1 C s - Vector 60 Occ=0.000000D+00 E= 5.598988D-01 - MO Center= 1.6D+00, -1.2D+00, -3.0D-08, r^2= 4.4D+00 + Vector 60 Occ=0.000000D+00 E= 5.598657D-01 Symmetry=a" + MO Center= 1.9D-01, -2.0D+00, -1.0D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.827400 1 C d 1 10 1.751081 1 C pz - 36 -1.432960 2 O pz 33 -0.986139 2 O pz - 7 -0.572584 1 C pz 56 0.505277 3 O pz - 13 0.488935 1 C pz 45 -0.364986 2 O d 1 - 20 0.349683 1 C d -1 82 0.272341 4 N pz + 10 1.824043 1 C pz 36 -1.433357 2 O pz + 22 -1.413816 1 C d 1 20 -1.073749 1 C d -1 + 33 -0.962047 2 O pz 7 -0.596950 1 C pz + 13 0.508400 1 C pz 56 0.461319 3 O pz + 45 -0.289770 2 O d 1 82 0.272800 4 N pz - Vector 61 Occ=0.000000D+00 E= 5.752312D-01 - MO Center= -1.6D-01, -1.3D-01, -2.5D-08, r^2= 9.5D+00 + Vector 61 Occ=0.000000D+00 E= 5.765354D-01 Symmetry=a' + MO Center= -1.7D-01, -2.1D-01, 3.2D-15, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.960573 4 N s 119 -11.071790 6 N s - 80 -3.874080 4 N px 81 -2.630377 4 N py - 95 -1.612834 5 O s 126 -1.570518 6 N px - 96 -1.510654 5 O s 118 -1.485290 6 N s - 19 1.456999 1 C d -2 50 -1.239562 3 O s + 73 13.401304 4 N s 119 -10.609292 6 N s + 80 -4.340258 4 N px 95 -1.572526 5 O s + 96 -1.573587 5 O s 9 1.542551 1 C py + 127 1.467987 6 N py 118 -1.435455 6 N s + 23 1.410921 1 C d 2 50 -1.306706 3 O s - Vector 62 Occ=0.000000D+00 E= 5.986806D-01 - MO Center= 1.1D+00, -1.0D+00, 8.1D-09, r^2= 7.2D+00 + Vector 62 Occ=0.000000D+00 E= 5.970733D-01 Symmetry=a' + MO Center= -6.6D-02, -1.5D+00, 5.8D-15, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.119993 4 N s 119 -3.461241 6 N s - 49 2.346061 3 O s 23 -2.074167 1 C d 2 - 96 -1.982739 5 O s 81 -1.529382 4 N py - 21 1.351846 1 C d 0 8 1.329040 1 C px - 72 1.330747 4 N s 27 -1.281776 2 O s + 73 5.999362 4 N s 119 -3.436829 6 N s + 49 2.306303 3 O s 19 2.156256 1 C d -2 + 96 -1.929314 5 O s 72 1.367526 4 N s + 21 1.360556 1 C d 0 26 1.288635 2 O s + 118 -1.241614 6 N s 27 -1.191290 2 O s - Vector 63 Occ=0.000000D+00 E= 6.429421D-01 - MO Center= 7.4D-01, -1.6D+00, -7.4D-09, r^2= 5.6D+00 + Vector 63 Occ=0.000000D+00 E= 6.423003D-01 Symmetry=a' + MO Center= -6.7D-01, -1.7D+00, 2.8D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 5.340659 3 O s 8 4.939086 1 C px - 27 -4.896552 2 O s 57 2.690195 3 O px - 26 -2.197076 2 O s 34 1.782986 2 O px - 119 -1.745740 6 N s 9 1.572357 1 C py - 80 -1.231126 4 N px 49 1.179979 3 O s + 50 5.321101 3 O s 27 -4.921128 2 O s + 8 4.505080 1 C px 9 -2.672043 1 C py + 26 -2.163732 2 O s 58 -1.963153 3 O py + 119 -1.779875 6 N s 57 1.755929 3 O px + 34 1.359775 2 O px 49 1.265776 3 O s - Vector 64 Occ=0.000000D+00 E= 6.556520D-01 - MO Center= -1.1D+00, 7.0D-01, 2.1D-08, r^2= 5.5D+00 + Vector 64 Occ=0.000000D+00 E= 6.528894D-01 Symmetry=a" + MO Center= -2.2D-01, 1.4D+00, -5.8D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 135 0.973341 6 N d -1 22 -0.816410 1 C d 1 - 89 -0.645244 4 N d -1 10 -0.578252 1 C pz - 59 0.538286 3 O pz 56 0.383218 3 O pz - 82 -0.375200 4 N pz 91 -0.304390 4 N d 1 - 112 -0.268848 5 O d -1 105 0.253543 5 O pz + 137 0.799563 6 N d 1 89 0.648163 4 N d -1 + 20 0.568772 1 C d -1 22 0.570624 1 C d 1 + 135 -0.567021 6 N d -1 10 0.530040 1 C pz + 59 -0.507191 3 O pz 56 -0.371917 3 O pz + 82 0.349405 4 N pz 91 -0.292797 4 N d 1 - Vector 65 Occ=0.000000D+00 E= 6.703250D-01 - MO Center= -2.6D-01, 1.1D+00, -3.8D-08, r^2= 5.7D+00 + Vector 65 Occ=0.000000D+00 E= 6.686107D-01 Symmetry=a' + MO Center= 6.5D-01, 9.3D-01, 4.7D-16, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 5.161506 6 N s 72 -3.979284 4 N s - 119 3.655929 6 N s 73 -2.971937 4 N s - 96 -2.342728 5 O s 123 2.270666 6 N px - 77 2.187553 4 N px 95 1.953818 5 O s - 92 -1.659431 4 N d 2 103 1.512515 5 O px + 118 5.170981 6 N s 72 -3.998020 4 N s + 119 3.663564 6 N s 73 -2.885011 4 N s + 96 -2.398043 5 O s 95 1.954487 5 O s + 77 1.917356 4 N px 123 1.787529 6 N px + 88 1.704559 4 N d -2 124 -1.461840 6 N py - Vector 66 Occ=0.000000D+00 E= 6.991023D-01 - MO Center= -2.5D+00, 1.1D+00, 2.6D-09, r^2= 3.4D+00 + Vector 66 Occ=0.000000D+00 E= 6.988477D-01 Symmetry=a" + MO Center= -8.7D-01, 2.7D+00, -2.5D-15, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 137 1.446295 6 N d 1 79 1.409629 4 N pz - 128 -1.089246 6 N pz 82 0.857434 4 N pz - 122 -0.341146 6 N pz 22 -0.315332 1 C d 1 - 105 -0.300835 5 O pz 59 0.243118 3 O pz - 102 -0.205286 5 O pz 10 -0.198790 1 C pz + 79 1.412498 4 N pz 128 -1.094551 6 N pz + 137 1.066918 6 N d 1 135 1.002182 6 N d -1 + 82 0.874553 4 N pz 122 -0.340175 6 N pz + 105 -0.308290 5 O pz 22 -0.238049 1 C d 1 + 59 0.220418 3 O pz 102 -0.196374 5 O pz - Vector 67 Occ=0.000000D+00 E= 7.067403D-01 - MO Center= -2.2D+00, 1.1D+00, -4.5D-09, r^2= 4.4D+00 + Vector 67 Occ=0.000000D+00 E= 7.069284D-01 Symmetry=a' + MO Center= -6.8D-01, 2.4D+00, -1.2D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.330029 4 N s 119 -2.026277 6 N s - 118 -1.571933 6 N s 77 -1.421936 4 N px - 127 -1.252795 6 N py 134 -1.215131 6 N d -2 - 81 1.149341 4 N py 78 1.063801 4 N py - 104 -0.974663 5 O py 123 -0.868702 6 N px + 73 1.926313 4 N s 119 -1.751555 6 N s + 78 1.689435 4 N py 118 -1.397196 6 N s + 81 1.289817 4 N py 138 -1.284599 6 N d 2 + 126 -1.088295 6 N px 104 -0.736699 5 O py + 127 -0.714015 6 N py 103 -0.695926 5 O px - Vector 68 Occ=0.000000D+00 E= 7.312161D-01 - MO Center= -1.1D+00, 1.4D+00, -5.8D-06, r^2= 3.8D+00 + Vector 68 Occ=0.000000D+00 E= 7.313526D-01 Symmetry=a" + MO Center= 2.8D-01, 1.8D+00, -2.2D-14, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 2.680297 4 N d 1 125 -2.595177 6 N pz - 82 1.543918 4 N pz 137 1.546951 6 N d 1 - 102 1.422889 5 O pz 114 0.809784 5 O d 1 - 128 -0.730448 6 N pz 76 0.696911 4 N pz - 89 -0.480410 4 N d -1 13 -0.356068 1 C pz + 125 2.602098 6 N pz 91 -2.126764 4 N d 1 + 89 -1.701663 4 N d -1 82 -1.522659 4 N pz + 102 -1.426930 5 O pz 137 -1.097862 6 N d 1 + 135 -1.083827 6 N d -1 128 0.713297 6 N pz + 76 -0.700437 4 N pz 114 -0.631183 5 O d 1 - Vector 69 Occ=0.000000D+00 E= 7.312802D-01 - MO Center= -4.3D-01, 2.8D-01, 5.9D-06, r^2= 6.8D+00 + Vector 69 Occ=0.000000D+00 E= 7.331525D-01 Symmetry=a' + MO Center= -6.5D-02, 3.7D-01, 2.9D-14, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.802105 4 N s 119 -3.218786 6 N s - 118 -2.725494 6 N s 72 2.199040 4 N s - 77 -2.114755 4 N px 123 -2.047235 6 N px - 81 -2.011667 4 N py 96 -2.004353 5 O s - 88 1.849576 4 N d -2 27 1.721396 2 O s + 73 6.872318 4 N s 119 -4.305971 6 N s + 118 -3.096081 6 N s 124 2.667331 6 N py + 72 2.537121 4 N s 96 -1.927999 5 O s + 92 1.877251 4 N d 2 27 1.673572 2 O s + 77 -1.677232 4 N px 81 -1.627756 4 N py - Vector 70 Occ=0.000000D+00 E= 7.517079D-01 - MO Center= -9.8D-01, 4.3D-01, -1.2D-08, r^2= 7.8D+00 + Vector 70 Occ=0.000000D+00 E= 7.483197D-01 Symmetry=a' + MO Center= -3.4D-01, 1.2D+00, 1.7D-15, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.879829 4 N s 119 -5.170868 6 N s - 80 -2.516194 4 N px 9 1.444630 1 C py - 72 1.445804 4 N s 3 -1.380427 1 C s - 50 1.301657 3 O s 104 1.209008 5 O py - 95 -1.147565 5 O s 57 1.051105 3 O px + 73 5.325557 4 N s 119 -4.919985 6 N s + 80 -2.153941 4 N px 81 1.549083 4 N py + 58 -1.399322 3 O py 50 1.388759 3 O s + 3 -1.263571 1 C s 72 1.226321 4 N s + 95 -1.130644 5 O s 77 1.092422 4 N px - Vector 71 Occ=0.000000D+00 E= 7.869270D-01 - MO Center= 7.7D-01, -1.1D+00, 2.2D-08, r^2= 4.0D+00 + Vector 71 Occ=0.000000D+00 E= 7.855013D-01 Symmetry=a" + MO Center= -3.0D-01, -1.4D+00, -7.2D-16, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 -0.703539 3 O d -1 43 0.649030 2 O d -1 - 82 0.281655 4 N pz 128 -0.247234 6 N pz - 125 0.218466 6 N pz 122 -0.181418 6 N pz - 68 -0.170963 3 O d 1 112 -0.144975 5 O d -1 - 105 -0.122729 5 O pz 89 -0.118977 4 N d -1 + 66 0.598295 3 O d -1 43 -0.518819 2 O d -1 + 45 0.416226 2 O d 1 68 -0.414923 3 O d 1 + 82 -0.315753 4 N pz 128 0.258003 6 N pz + 122 0.163016 6 N pz 91 -0.149731 4 N d 1 + 125 -0.124063 6 N pz 105 0.119764 5 O pz - Vector 72 Occ=0.000000D+00 E= 8.022785D-01 - MO Center= 1.0D+00, -1.2D+00, -8.4D-09, r^2= 5.7D+00 + Vector 72 Occ=0.000000D+00 E= 8.010031D-01 Symmetry=a' + MO Center= -2.4D-01, -1.6D+00, 8.6D-16, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 8.366289 1 C s 73 -4.435916 4 N s - 50 -3.887038 3 O s 27 -3.734987 2 O s - 4 3.685548 1 C s 119 3.189884 6 N s - 49 -2.930884 3 O s 26 -2.809181 2 O s - 23 1.731524 1 C d 2 96 1.351191 5 O s + 3 8.307412 1 C s 73 -4.577729 4 N s + 50 -3.886512 3 O s 27 -3.658483 2 O s + 4 3.619430 1 C s 119 3.404157 6 N s + 49 -2.919588 3 O s 26 -2.755485 2 O s + 19 -1.786298 1 C d -2 96 1.302113 5 O s - Vector 73 Occ=0.000000D+00 E= 8.199520D-01 - MO Center= -1.0D+00, 3.5D-01, 6.4D-08, r^2= 7.5D+00 + Vector 73 Occ=0.000000D+00 E= 8.195982D-01 Symmetry=a' + MO Center= -3.9D-01, 1.0D+00, -2.4D-15, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 19.878115 6 N s 73 -16.333834 4 N s - 118 9.688113 6 N s 77 8.494326 4 N px - 72 -7.778735 4 N s 123 6.784313 6 N px - 80 6.700081 4 N px 126 3.881240 6 N px - 96 -3.491757 5 O s 27 2.369969 2 O s + 119 19.724524 6 N s 73 -16.133931 4 N s + 118 9.654384 6 N s 72 -7.705235 4 N s + 77 6.551215 4 N px 123 5.809667 6 N px + 78 -5.543640 4 N py 81 -4.905909 4 N py + 80 4.531822 4 N px 124 -3.875191 6 N py - Vector 74 Occ=0.000000D+00 E= 8.356609D-01 - MO Center= -2.7D-01, -2.1D-03, 4.6D-08, r^2= 8.3D+00 + Vector 74 Occ=0.000000D+00 E= 8.351729D-01 Symmetry=a' + MO Center= -1.9D-01, 2.3D-01, -2.6D-15, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 -15.704446 6 N s 73 14.469942 4 N s - 118 -7.825212 6 N s 72 6.849301 4 N s - 77 -6.457516 4 N px 123 -5.543391 6 N px - 80 -4.541576 4 N px 8 -3.285195 1 C px - 126 -3.177745 6 N px 27 2.954904 2 O s + 119 -15.694979 6 N s 73 14.502012 4 N s + 118 -7.777429 6 N s 72 6.789486 4 N s + 77 -4.845785 4 N px 78 4.337577 4 N py + 123 -4.290031 6 N px 80 -3.577919 4 N px + 124 3.591122 6 N py 27 2.929110 2 O s - Vector 75 Occ=0.000000D+00 E= 8.722089D-01 - MO Center= -1.0D-01, -1.7D-01, 1.1D-08, r^2= 6.9D+00 + Vector 75 Occ=0.000000D+00 E= 8.674735D-01 Symmetry=a' + MO Center= -1.9D-01, 3.4D-02, -3.7D-16, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.484261 3 O s 8 2.343127 1 C px - 73 1.958521 4 N s 27 -1.675439 2 O s - 119 -1.309075 6 N s 49 0.936605 3 O s - 26 -0.874714 2 O s 77 -0.876553 4 N px - 58 0.866114 3 O py 124 0.809752 6 N py + 50 2.549123 3 O s 8 1.728434 1 C px + 27 -1.574375 2 O s 9 -1.541271 1 C py + 73 1.231650 4 N s 49 1.022789 3 O s + 124 0.853540 6 N py 26 -0.809311 2 O s + 95 0.802709 5 O s 57 0.769773 3 O px - Vector 76 Occ=0.000000D+00 E= 8.794283D-01 - MO Center= -9.4D-01, 7.6D-01, -9.6D-08, r^2= 5.0D+00 + Vector 76 Occ=0.000000D+00 E= 8.794887D-01 Symmetry=a" + MO Center= -4.9D-02, 1.4D+00, 7.7D-15, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 1.480240 4 N d 1 122 -0.696928 6 N pz - 102 0.589741 5 O pz 128 -0.538333 6 N pz - 137 0.401112 6 N d 1 82 0.391173 4 N pz - 68 0.368333 3 O d 1 125 -0.343076 6 N pz - 79 0.340317 4 N pz 45 0.333833 2 O d 1 + 91 1.164870 4 N d 1 89 0.981077 4 N d -1 + 122 -0.714622 6 N pz 102 0.603778 5 O pz + 128 -0.556617 6 N pz 82 0.405037 4 N pz + 79 0.342139 4 N pz 125 -0.338899 6 N pz + 45 0.315637 2 O d 1 137 0.306849 6 N d 1 - Vector 77 Occ=0.000000D+00 E= 8.905873D-01 - MO Center= 6.0D-01, -8.4D-01, -2.1D-09, r^2= 5.7D+00 + Vector 77 Occ=0.000000D+00 E= 8.903942D-01 Symmetry=a" + MO Center= -2.3D-01, -1.2D+00, -1.1D-14, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.732036 3 O d 1 45 0.722989 2 O d 1 - 91 -0.654558 4 N d 1 59 -0.531118 3 O pz - 36 0.407819 2 O pz 22 0.345412 1 C d 1 - 122 0.326267 6 N pz 102 -0.318386 5 O pz - 128 0.270361 6 N pz 137 -0.178156 6 N d 1 + 68 0.590138 3 O d 1 43 0.568706 2 O d -1 + 59 -0.541171 3 O pz 89 -0.492078 4 N d -1 + 66 0.480325 3 O d -1 45 0.477053 2 O d 1 + 36 0.424057 2 O pz 22 0.368110 1 C d 1 + 91 -0.327486 4 N d 1 122 0.291003 6 N pz - Vector 78 Occ=0.000000D+00 E= 8.931963D-01 - MO Center= -1.2D-01, -3.7D-01, -1.4D-08, r^2= 7.0D+00 + Vector 78 Occ=0.000000D+00 E= 8.921941D-01 Symmetry=a' + MO Center= -3.6D-01, -4.6D-01, 1.2D-14, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.147930 4 N s 72 6.810279 4 N s - 119 -5.097900 6 N s 118 -3.504138 6 N s - 96 -2.929676 5 O s 123 -2.406929 6 N px - 95 -2.170262 5 O s 126 -1.345606 6 N px - 100 1.288295 5 O px 103 1.222400 5 O px + 73 7.209614 4 N s 72 6.619625 4 N s + 119 -5.128139 6 N s 118 -3.471076 6 N s + 96 -2.975193 5 O s 95 -2.003434 5 O s + 123 -1.970746 6 N px 124 1.486508 6 N py + 104 -1.260772 5 O py 27 -1.210728 2 O s - Vector 79 Occ=0.000000D+00 E= 9.265250D-01 - MO Center= 5.3D-01, 2.0D-02, -3.0D-08, r^2= 7.0D+00 + Vector 79 Occ=0.000000D+00 E= 9.235091D-01 Symmetry=a' + MO Center= 3.8D-01, -3.2D-01, 3.3D-17, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.079484 4 N s 119 -7.502040 6 N s - 72 7.085117 4 N s 118 -4.201431 6 N s - 123 -3.193117 6 N px 96 -2.782596 5 O s - 126 -1.808571 6 N px 95 -1.628687 5 O s - 3 1.402244 1 C s 88 1.297296 4 N d -2 + 73 8.037948 4 N s 119 -6.836289 6 N s + 72 6.311133 4 N s 118 -3.754868 6 N s + 124 2.410661 6 N py 96 -2.350735 5 O s + 123 -1.670336 6 N px 3 1.538542 1 C s + 127 1.351575 6 N py 80 -1.335464 4 N px - Vector 80 Occ=0.000000D+00 E= 9.307640D-01 - MO Center= 3.5D-01, 1.4D-01, 2.9D-08, r^2= 5.4D+00 + Vector 80 Occ=0.000000D+00 E= 9.317483D-01 Symmetry=a" + MO Center= 3.3D-01, -1.2D-01, -1.6D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.824423 4 N d -1 112 -0.709273 5 O d -1 - 43 -0.616723 2 O d -1 135 -0.525184 6 N d -1 - 20 0.520656 1 C d -1 66 -0.510711 3 O d -1 - 105 -0.423778 5 O pz 82 0.419631 4 N pz - 114 -0.279784 5 O d 1 22 0.231955 1 C d 1 + 91 0.713369 4 N d 1 112 0.681660 5 O d -1 + 20 -0.509448 1 C d -1 45 -0.505026 2 O d 1 + 89 -0.452815 4 N d -1 105 0.413122 5 O pz + 82 -0.408726 4 N pz 135 0.396203 6 N d -1 + 68 -0.384381 3 O d 1 114 -0.363505 5 O d 1 - Vector 81 Occ=0.000000D+00 E= 9.471570D-01 - MO Center= -6.9D-01, 6.1D-01, 5.1D-09, r^2= 5.6D+00 + Vector 81 Occ=0.000000D+00 E= 9.432464D-01 Symmetry=a' + MO Center= -4.6D-02, 1.0D+00, 3.5D-15, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.010542 4 N s 72 5.811899 4 N s - 96 -3.179463 5 O s 119 -3.032985 6 N s - 118 -2.976173 6 N s 95 -2.846937 5 O s - 123 -1.567618 6 N px 100 1.497666 5 O px - 92 1.377064 4 N d 2 90 -1.144864 4 N d 0 + 73 7.531863 4 N s 72 6.908797 4 N s + 119 -4.360638 6 N s 118 -3.624901 6 N s + 96 -3.561996 5 O s 95 -3.087395 5 O s + 123 -1.567952 6 N px 100 1.551669 5 O px + 88 -1.473767 4 N d -2 124 1.390569 6 N py - Vector 82 Occ=0.000000D+00 E= 1.009272D+00 - MO Center= 1.3D-01, -3.9D-01, -2.6D-09, r^2= 4.5D+00 + Vector 82 Occ=0.000000D+00 E= 1.001500D+00 Symmetry=a' + MO Center= -1.3D-01, -2.6D-01, -3.1D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.726125 4 N s 119 -4.330064 6 N s - 72 2.128488 4 N s 118 -1.559465 6 N s - 96 -1.412568 5 O s 88 1.252562 4 N d -2 - 123 -1.240954 6 N px 80 -1.043835 4 N px - 103 1.000390 5 O px 126 -0.854526 6 N px + 73 4.217192 4 N s 119 -3.101032 6 N s + 72 1.624232 4 N s 118 -1.300257 6 N s + 92 1.167757 4 N d 2 96 -1.048062 5 O s + 124 1.015357 6 N py 4 -0.853421 1 C s + 104 -0.705024 5 O py 67 -0.645972 3 O d 0 - Vector 83 Occ=0.000000D+00 E= 1.015886D+00 - MO Center= 1.8D-01, 1.6D+00, -6.1D-09, r^2= 2.7D+00 + Vector 83 Occ=0.000000D+00 E= 1.015970D+00 Symmetry=a" + MO Center= 1.3D+00, 9.7D-01, -3.8D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 82 1.703044 4 N pz 105 -1.562585 5 O pz - 114 -0.989206 5 O d 1 91 -0.771923 4 N d 1 - 128 -0.732797 6 N pz 99 -0.560819 5 O pz - 79 0.469845 4 N pz 112 0.460623 5 O d -1 - 76 0.306213 4 N pz 102 0.288795 5 O pz + 82 1.711843 4 N pz 105 -1.565887 5 O pz + 114 -0.987629 5 O d 1 128 -0.738887 6 N pz + 89 -0.694840 4 N d -1 99 -0.563719 5 O pz + 79 0.474880 4 N pz 112 -0.461382 5 O d -1 + 91 -0.369711 4 N d 1 76 0.310134 4 N pz - Vector 84 Occ=0.000000D+00 E= 1.021882D+00 - MO Center= 5.7D-01, 2.9D-01, 5.6D-09, r^2= 7.2D+00 + Vector 84 Occ=0.000000D+00 E= 1.022598D+00 Symmetry=a' + MO Center= 5.2D-01, -3.1D-01, -4.5D-17, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.488362 5 O s 72 -1.831406 4 N s - 80 -1.697780 4 N px 119 -1.462164 6 N s - 81 -1.333260 4 N py 104 1.247276 5 O py - 95 1.084230 5 O s 73 -1.050006 4 N s - 12 1.032042 1 C py 3 -0.885548 1 C s + 96 2.597511 5 O s 72 -2.067064 4 N s + 80 -1.979051 4 N px 73 -1.720767 4 N s + 104 1.457260 5 O py 95 1.078665 5 O s + 3 -0.993763 1 C s 9 0.915994 1 C py + 12 0.887504 1 C py 119 -0.863424 6 N s - Vector 85 Occ=0.000000D+00 E= 1.047517D+00 - MO Center= 8.2D-01, -9.4D-01, -9.2D-09, r^2= 5.7D+00 + Vector 85 Occ=0.000000D+00 E= 1.046039D+00 Symmetry=a" + MO Center= -1.2D-01, -1.1D+00, 1.3D-14, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.737311 1 C pz 20 0.697243 1 C d -1 - 36 -0.667530 2 O pz 59 -0.659083 3 O pz - 66 -0.648521 3 O d -1 112 0.560713 5 O d -1 - 43 -0.498599 2 O d -1 89 -0.483930 4 N d -1 - 45 -0.478149 2 O d 1 10 0.424334 1 C pz + 43 -0.681147 2 O d -1 13 0.672948 1 C pz + 68 0.610568 3 O d 1 59 -0.601556 3 O pz + 36 -0.598210 2 O pz 20 0.591079 1 C d -1 + 112 0.571737 5 O d -1 89 -0.496857 4 N d -1 + 22 -0.437062 1 C d 1 10 0.385013 1 C pz - Vector 86 Occ=0.000000D+00 E= 1.052533D+00 - MO Center= -1.6D+00, 1.0D+00, 1.5D-08, r^2= 4.9D+00 + Vector 86 Occ=0.000000D+00 E= 1.051311D+00 Symmetry=a' + MO Center= -2.9D-01, 2.0D+00, -1.1D-14, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.655193 4 N s 119 -17.004317 6 N s - 72 6.587183 4 N s 96 -4.553069 5 O s - 80 -4.437917 4 N px 123 -3.489488 6 N px - 126 -3.241131 6 N px 103 2.416464 5 O px - 118 -2.383835 6 N s 95 -1.258900 5 O s + 73 20.145682 4 N s 119 -17.527375 6 N s + 72 6.662059 4 N s 96 -4.511076 5 O s + 80 -3.302329 4 N px 81 3.290804 4 N py + 123 -2.749593 6 N px 126 -2.582447 6 N px + 118 -2.483282 6 N s 124 2.336938 6 N py - Vector 87 Occ=0.000000D+00 E= 1.070059D+00 - MO Center= 7.6D-01, -6.5D-01, 3.3D-09, r^2= 5.3D+00 + Vector 87 Occ=0.000000D+00 E= 1.068302D+00 Symmetry=a" + MO Center= -1.3D-02, -1.1D+00, 1.8D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.845489 1 C pz 36 -0.849518 2 O pz - 59 -0.822475 3 O pz 68 0.635774 3 O d 1 - 112 -0.508524 5 O d -1 45 -0.504040 2 O d 1 - 10 0.491951 1 C pz 56 0.433160 3 O pz - 43 0.430497 2 O d -1 89 0.420041 4 N d -1 + 13 0.897914 1 C pz 36 -0.898294 2 O pz + 59 -0.868219 3 O pz 45 -0.654248 2 O d 1 + 66 0.603903 3 O d -1 10 0.523798 1 C pz + 56 0.455957 3 O pz 33 0.441920 2 O pz + 112 -0.434129 5 O d -1 7 0.395889 1 C pz - Vector 88 Occ=0.000000D+00 E= 1.083318D+00 - MO Center= 3.9D-01, 3.0D-02, 1.3D-09, r^2= 7.3D+00 + Vector 88 Occ=0.000000D+00 E= 1.082795D+00 Symmetry=a' + MO Center= 3.0D-01, -3.1D-01, -7.7D-16, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 5.812788 6 N s 73 -4.451225 4 N s - 3 -3.874714 1 C s 80 2.540302 4 N px - 50 2.433752 3 O s 81 2.013398 4 N py - 4 -1.863981 1 C s 88 1.733506 4 N d -2 - 104 -1.609890 5 O py 96 -1.573332 5 O s + 119 5.393419 6 N s 73 -3.986357 4 N s + 3 -3.831449 1 C s 80 3.130923 4 N px + 50 2.367514 3 O s 4 -1.811465 1 C s + 96 -1.684063 5 O s 92 1.627668 4 N d 2 + 104 -1.460906 5 O py 27 1.404378 2 O s - Vector 89 Occ=0.000000D+00 E= 1.119666D+00 - MO Center= 8.6D-01, -6.3D-01, 7.0D-09, r^2= 5.9D+00 + Vector 89 Occ=0.000000D+00 E= 1.120163D+00 Symmetry=a' + MO Center= 1.2D-01, -1.1D+00, 4.9D-16, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 7.498997 1 C s 27 -3.691667 2 O s - 50 -3.460987 3 O s 4 3.143689 1 C s - 119 -2.817052 6 N s 73 2.169430 4 N s - 26 -2.059768 2 O s 49 -1.977540 3 O s - 54 -1.973754 3 O px 31 1.908869 2 O px + 3 7.491008 1 C s 27 -3.693999 2 O s + 50 -3.458571 3 O s 4 3.155827 1 C s + 119 -2.677499 6 N s 26 -2.063433 2 O s + 49 -1.973879 3 O s 73 1.949786 4 N s + 31 1.717529 2 O px 55 1.419025 3 O py - Vector 90 Occ=0.000000D+00 E= 1.179562D+00 - MO Center= 2.8D-01, 9.1D-02, 6.0D-10, r^2= 6.7D+00 + Vector 90 Occ=0.000000D+00 E= 1.174524D+00 Symmetry=a' + MO Center= 2.5D-01, -2.8D-01, 4.2D-16, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.469628 1 C s 124 -2.183270 6 N py - 27 -2.034887 2 O s 78 2.043233 4 N py - 4 1.714359 1 C s 72 -1.588492 4 N s - 50 -1.428227 3 O s 95 1.356789 5 O s - 77 -1.349756 4 N px 134 -1.218437 6 N d -2 + 3 3.592530 1 C s 78 2.136590 4 N py + 27 -2.026169 2 O s 124 -1.751701 6 N py + 4 1.738966 1 C s 50 -1.544793 3 O s + 72 -1.479595 4 N s 95 1.268108 5 O s + 81 1.222159 4 N py 138 -1.179332 6 N d 2 - Vector 91 Occ=0.000000D+00 E= 1.233998D+00 - MO Center= -2.4D-01, 9.9D-01, 6.3D-09, r^2= 5.6D+00 + Vector 91 Occ=0.000000D+00 E= 1.234455D+00 Symmetry=a' + MO Center= 5.8D-01, 9.3D-01, 7.2D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 7.699476 5 O s 77 -4.845382 4 N px - 73 -4.084072 4 N s 78 -3.334958 4 N py - 80 -3.297052 4 N px 72 -3.243389 4 N s - 100 -3.199865 5 O px 95 2.892612 5 O s - 118 -2.895183 6 N s 124 2.831509 6 N py + 96 7.622299 5 O s 77 -5.749113 4 N px + 73 -3.963257 4 N s 72 -3.202611 4 N s + 118 -2.884857 6 N s 95 2.845480 5 O s + 100 -2.802588 5 O px 124 2.700689 6 N py + 80 -2.401324 4 N px 81 2.240646 4 N py - Vector 92 Occ=0.000000D+00 E= 1.238723D+00 - MO Center= -1.9D+00, 1.2D+00, -1.4D-08, r^2= 2.8D+00 + Vector 92 Occ=0.000000D+00 E= 1.238557D+00 Symmetry=a" + MO Center= -3.5D-01, 2.3D+00, -7.7D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 6.189186 6 N pz 79 -5.370840 4 N pz - 91 -4.304367 4 N d 1 137 -3.348903 6 N d 1 - 102 -0.963804 5 O pz 89 0.596624 4 N d -1 - 76 0.470290 4 N pz 135 0.431559 6 N d -1 - 122 -0.392959 6 N pz 99 -0.268996 5 O pz + 125 6.190454 6 N pz 79 -5.372558 4 N pz + 91 -3.291591 4 N d 1 89 -2.837552 4 N d -1 + 137 -2.539803 6 N d 1 135 -2.226812 6 N d -1 + 102 -0.964004 5 O pz 76 0.470208 4 N pz + 122 -0.393411 6 N pz 99 -0.268758 5 O pz - Vector 93 Occ=0.000000D+00 E= 1.269659D+00 - MO Center= 7.6D-01, -8.4D-01, -6.0D-10, r^2= 5.9D+00 + Vector 93 Occ=0.000000D+00 E= 1.268919D+00 Symmetry=a' + MO Center= -1.5D-01, -1.2D+00, 3.8D-17, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 4.297856 5 O s 50 3.894682 3 O s - 8 3.583545 1 C px 27 -3.228963 2 O s - 77 -2.737317 4 N px 80 -2.090402 4 N px - 118 -1.904548 6 N s 100 -1.669724 5 O px - 119 -1.611486 6 N s 54 1.393176 3 O px + 96 4.029651 5 O s 50 3.887934 3 O s + 27 -3.222847 2 O s 8 2.717453 1 C px + 9 -2.397161 1 C py 77 -2.304316 4 N px + 118 -1.866240 6 N s 81 1.669706 4 N py + 119 -1.631924 6 N s 78 1.485563 4 N py - Vector 94 Occ=0.000000D+00 E= 1.302102D+00 - MO Center= -7.4D-01, 6.3D-01, -2.9D-09, r^2= 5.3D+00 + Vector 94 Occ=0.000000D+00 E= 1.296588D+00 Symmetry=a' + MO Center= 9.8D-03, 1.1D+00, 9.8D-16, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 5.956698 5 O s 124 -4.866201 6 N py - 73 -4.326970 4 N s 77 -3.637937 4 N px - 78 3.471058 4 N py 88 -3.330855 4 N d -2 - 134 -2.533377 6 N d -2 118 -2.288456 6 N s - 80 -2.081826 4 N px 100 -1.997303 5 O px + 96 6.161964 5 O s 78 5.192019 4 N py + 73 -4.481063 4 N s 123 -3.694544 6 N px + 92 -3.460217 4 N d 2 124 -3.212902 6 N py + 138 -2.597854 6 N d 2 118 -2.335815 6 N s + 81 2.079530 4 N py 101 1.927827 5 O py - Vector 95 Occ=0.000000D+00 E= 1.392904D+00 - MO Center= 1.1D+00, -1.3D+00, -4.0D-10, r^2= 1.6D+00 + Vector 95 Occ=0.000000D+00 E= 1.392258D+00 Symmetry=a" + MO Center= -2.6D-01, -1.7D+00, 6.9D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.148383 1 C d -1 20 -0.372393 1 C d -1 - 66 -0.323543 3 O d -1 43 -0.301301 2 O d -1 - 125 -0.254306 6 N pz 91 0.225490 4 N d 1 - 17 0.213395 1 C d 1 105 0.143050 5 O pz - 56 -0.136609 3 O pz 137 0.122408 6 N d 1 + 15 0.926712 1 C d -1 17 -0.711343 1 C d 1 + 22 0.285496 1 C d 1 43 -0.262462 2 O d -1 + 68 0.234570 3 O d 1 20 -0.232303 1 C d -1 + 66 -0.222997 3 O d -1 125 -0.221725 6 N pz + 45 0.171738 2 O d 1 91 0.164608 4 N d 1 - Vector 96 Occ=0.000000D+00 E= 1.439959D+00 - MO Center= 8.6D-01, -1.2D+00, 1.8D-09, r^2= 2.5D+00 + Vector 96 Occ=0.000000D+00 E= 1.437755D+00 Symmetry=a' + MO Center= -3.4D-01, -1.5D+00, -5.0D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.956197 4 N s 96 -1.683209 5 O s - 4 -1.024155 1 C s 55 -1.000528 3 O py - 16 -0.895205 1 C d 0 119 -0.840763 6 N s - 72 0.709201 4 N s 124 0.703033 6 N py - 88 0.691756 4 N d -2 103 0.664532 5 O px + 73 2.845958 4 N s 96 -1.476385 5 O s + 4 -1.006466 1 C s 16 -0.907927 1 C d 0 + 119 -0.900508 6 N s 9 0.744118 1 C py + 55 -0.707465 3 O py 54 -0.665375 3 O px + 101 -0.653652 5 O py 92 0.643885 4 N d 2 - Vector 97 Occ=0.000000D+00 E= 1.465803D+00 - MO Center= 1.1D+00, -1.3D+00, -7.8D-11, r^2= 2.6D+00 + Vector 97 Occ=0.000000D+00 E= 1.465472D+00 Symmetry=a" + MO Center= -2.5D-01, -1.8D+00, -1.7D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.210234 1 C d 1 33 1.907531 2 O pz - 56 -1.866888 3 O pz 30 -0.712496 2 O pz - 53 0.696089 3 O pz 20 -0.401993 1 C d -1 - 36 0.351859 2 O pz 59 -0.351940 3 O pz - 17 -0.287560 1 C d 1 45 0.274947 2 O d 1 + 33 1.913583 2 O pz 56 -1.860550 3 O pz + 22 1.775367 1 C d 1 20 1.373656 1 C d -1 + 30 -0.714786 2 O pz 53 0.694234 3 O pz + 36 0.353075 2 O pz 59 -0.350531 3 O pz + 45 0.221736 2 O d 1 15 -0.206524 1 C d -1 - Vector 98 Occ=0.000000D+00 E= 1.492445D+00 - MO Center= 1.1D+00, -1.3D+00, 2.8D-09, r^2= 2.4D+00 + Vector 98 Occ=0.000000D+00 E= 1.492109D+00 Symmetry=a" + MO Center= -2.6D-01, -1.7D+00, 1.1D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.925321 1 C pz 56 -1.415545 3 O pz - 33 -1.366097 2 O pz 45 -0.971832 2 O d 1 - 68 0.976320 3 O d 1 7 0.803824 1 C pz - 53 0.504996 3 O pz 30 0.489889 2 O pz - 125 -0.308350 6 N pz 91 0.291195 4 N d 1 + 10 1.923691 1 C pz 56 -1.423458 3 O pz + 33 -1.357111 2 O pz 7 0.804846 1 C pz + 68 0.800185 3 O d 1 45 -0.785499 2 O d 1 + 43 -0.599589 2 O d -1 66 0.595993 3 O d -1 + 53 0.508153 3 O pz 30 0.486466 2 O pz - Vector 99 Occ=0.000000D+00 E= 1.502444D+00 - MO Center= -8.4D-02, 2.2D-01, 7.2D-10, r^2= 5.2D+00 + Vector 99 Occ=0.000000D+00 E= 1.502492D+00 Symmetry=a' + MO Center= 6.8D-02, 2.2D-01, 5.3D-16, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.342204 4 N s 72 3.645315 4 N s - 96 -3.619346 5 O s 118 -3.114227 6 N s - 119 -2.621486 6 N s 77 -2.445593 4 N px - 100 1.163606 5 O px 9 1.131759 1 C py - 55 -1.068000 3 O py 3 -1.055337 1 C s + 73 5.153598 4 N s 72 3.599255 4 N s + 96 -3.509210 5 O s 118 -3.096077 6 N s + 119 -2.496323 6 N s 77 -1.935227 4 N px + 78 1.555483 4 N py 55 -1.220444 3 O py + 124 1.101560 6 N py 3 -1.062842 1 C s - Vector 100 Occ=0.000000D+00 E= 1.508255D+00 - MO Center= 1.2D+00, -1.2D+00, -6.4D-10, r^2= 3.7D+00 + Vector 100 Occ=0.000000D+00 E= 1.506366D+00 Symmetry=a' + MO Center= -2.3D-02, -1.6D+00, 1.7D-16, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.371288 4 N s 96 -2.433019 5 O s - 119 -2.358936 6 N s 19 2.063207 1 C d -2 - 32 -1.999756 2 O py 72 1.575063 4 N s - 55 1.472728 3 O py 23 -0.866889 1 C d 2 - 50 -0.819470 3 O s 29 0.726901 2 O py + 73 4.478137 4 N s 96 -2.538681 5 O s + 119 -2.420419 6 N s 23 2.056946 1 C d 2 + 72 1.808009 4 N s 32 -1.730183 2 O py + 31 -1.218546 2 O px 55 1.110727 3 O py + 100 0.932296 5 O px 9 0.849149 1 C py - Vector 101 Occ=0.000000D+00 E= 1.611965D+00 - MO Center= 4.4D-01, -1.2D-01, 1.5D-09, r^2= 5.1D+00 + Vector 101 Occ=0.000000D+00 E= 1.606460D+00 Symmetry=a' + MO Center= 1.6D-01, -4.6D-01, 1.9D-16, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 3.113666 4 N s 118 -2.425226 6 N s - 73 2.206087 4 N s 9 -1.822457 1 C py - 77 -1.595434 4 N px 124 -1.591267 6 N py - 88 -1.506702 4 N d -2 96 -1.341226 5 O s - 92 1.239682 4 N d 2 55 1.212731 3 O py + 72 3.052466 4 N s 118 -2.356815 6 N s + 73 2.257969 4 N s 92 -1.490848 4 N d 2 + 8 -1.481796 1 C px 96 -1.404636 5 O s + 123 -1.408561 6 N px 100 1.395576 5 O px + 78 1.312944 4 N py 9 -1.061576 1 C py - Vector 102 Occ=0.000000D+00 E= 1.645352D+00 - MO Center= 6.5D-01, -7.8D-01, 2.7D-09, r^2= 4.9D+00 + Vector 102 Occ=0.000000D+00 E= 1.644467D+00 Symmetry=a' + MO Center= -1.4D-01, -1.0D+00, -1.1D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 2.512618 4 N d -2 124 2.475547 6 N py - 8 -1.971202 1 C px 73 -1.810903 4 N s - 101 -1.794147 5 O py 72 -1.616246 4 N s - 118 1.269542 6 N s 54 1.196728 3 O px - 134 1.181719 6 N d -2 5 1.136673 1 C px + 92 2.607357 4 N d 2 123 1.929335 6 N px + 73 -1.862608 4 N s 72 -1.614004 4 N s + 100 -1.496780 5 O px 124 1.485649 6 N py + 9 1.403668 1 C py 8 -1.356959 1 C px + 118 1.240303 6 N s 138 1.179943 6 N d 2 - Vector 103 Occ=0.000000D+00 E= 1.773676D+00 - MO Center= -8.2D-01, 1.4D+00, 7.7D-10, r^2= 2.6D+00 + Vector 103 Occ=0.000000D+00 E= 1.773417D+00 Symmetry=a" + MO Center= 4.8D-01, 1.6D+00, -2.2D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 6.334076 4 N d 1 125 -5.285545 6 N pz - 102 4.929614 5 O pz 137 2.573685 6 N d 1 - 114 2.412134 5 O d 1 79 1.212555 4 N pz - 82 0.927888 4 N pz 89 -0.838851 4 N d -1 - 99 -0.700069 5 O pz 76 -0.475550 4 N pz + 125 -5.287244 6 N pz 102 4.931311 5 O pz + 91 4.818821 4 N d 1 89 4.199098 4 N d -1 + 137 1.959554 6 N d 1 114 1.843352 5 O d 1 + 135 1.704717 6 N d -1 112 1.591581 5 O d -1 + 79 1.213343 4 N pz 82 0.927310 4 N pz - Vector 104 Occ=0.000000D+00 E= 1.844029D+00 - MO Center= -5.1D-01, 8.0D-01, 6.3D-10, r^2= 4.0D+00 + Vector 104 Occ=0.000000D+00 E= 1.839191D+00 Symmetry=a' + MO Center= 2.6D-01, 9.4D-01, 1.3D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 4.963701 4 N d -2 101 -4.112772 5 O py - 124 4.022040 6 N py 134 1.996103 6 N d -2 - 111 1.869430 5 O d -2 96 -1.370280 5 O s - 80 1.318683 4 N px 72 1.223223 4 N s - 119 1.183762 6 N s 92 -1.130331 4 N d 2 + 92 5.135610 4 N d 2 101 -3.517339 5 O py + 124 3.308136 6 N py 123 2.545289 6 N px + 100 -2.424176 5 O px 138 2.089189 6 N d 2 + 115 1.989239 5 O d 2 81 -1.481592 4 N py + 96 -1.314247 5 O s 119 1.209497 6 N s - Vector 105 Occ=0.000000D+00 E= 1.936948D+00 - MO Center= -1.6D+00, 1.3D+00, 9.3D-11, r^2= 1.4D+00 + Vector 105 Occ=0.000000D+00 E= 1.935111D+00 Symmetry=a" + MO Center= -1.1D-01, 2.0D+00, 2.3D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.882829 4 N d -1 130 0.664281 6 N d -1 - 89 -0.558805 4 N d -1 125 -0.309224 6 N pz - 135 -0.284381 6 N d -1 91 0.259112 4 N d 1 - 102 0.190358 5 O pz 59 -0.180339 3 O pz - 132 0.127010 6 N d 1 82 0.117409 4 N pz + 84 0.652270 4 N d -1 86 -0.600337 4 N d 1 + 130 0.519830 6 N d -1 91 0.490966 4 N d 1 + 132 -0.430425 6 N d 1 89 -0.260285 4 N d -1 + 137 0.232565 6 N d 1 125 -0.189692 6 N pz + 59 -0.174716 3 O pz 135 -0.158092 6 N d -1 - Vector 106 Occ=0.000000D+00 E= 1.943858D+00 - MO Center= -1.4D+00, 1.3D+00, 6.6D-10, r^2= 1.9D+00 + Vector 106 Occ=0.000000D+00 E= 1.943520D+00 Symmetry=a" + MO Center= 5.9D-02, 1.9D+00, 4.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 3.995714 4 N d 1 125 -3.591867 6 N pz - 102 2.246610 5 O pz 79 1.493708 4 N pz - 137 1.142043 6 N d 1 86 -0.803514 4 N d 1 - 114 0.569033 5 O d 1 132 0.567985 6 N d 1 - 89 -0.496214 4 N d -1 99 -0.316353 5 O pz + 125 3.593159 6 N pz 91 -3.026783 4 N d 1 + 89 -2.656191 4 N d -1 102 -2.246353 5 O pz + 79 -1.494437 4 N pz 137 -0.861481 6 N d 1 + 135 -0.761747 6 N d -1 86 0.589745 4 N d 1 + 84 0.547298 4 N d -1 132 -0.454073 6 N d 1 - Vector 107 Occ=0.000000D+00 E= 1.980923D+00 - MO Center= -1.1D+00, 9.4D-01, -3.6D-10, r^2= 3.8D+00 + Vector 107 Occ=0.000000D+00 E= 1.980355D+00 Symmetry=a' + MO Center= 6.7D-03, 1.6D+00, -1.2D-16, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 3.053458 4 N d -2 124 2.784025 6 N py - 101 -1.719339 5 O py 32 1.291564 2 O py - 78 -1.119780 4 N py 19 -1.015728 1 C d -2 - 92 -0.955690 4 N d 2 55 -0.833956 3 O py - 134 0.769895 6 N d -2 23 0.660060 1 C d 2 + 92 3.096585 4 N d 2 124 2.125419 6 N py + 123 1.793691 6 N px 101 -1.325866 5 O py + 100 -1.092805 5 O px 23 -0.944895 1 C d 2 + 77 -0.901654 4 N px 31 0.826413 2 O px + 32 0.796445 2 O py 138 0.791593 6 N d 2 - Vector 108 Occ=0.000000D+00 E= 2.025575D+00 - MO Center= 1.1D+00, -1.3D+00, -2.3D-09, r^2= 2.6D+00 + Vector 108 Occ=0.000000D+00 E= 2.019515D+00 Symmetry=a' + MO Center= -1.7D-01, 1.8D+00, -2.0D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.361549 2 O pz 56 -2.364574 3 O pz - 22 2.124578 1 C d 1 17 1.894081 1 C d 1 - 45 1.390967 2 O d 1 68 1.392592 3 O d 1 - 59 -0.527495 3 O pz 36 0.518585 2 O pz - 20 -0.406698 1 C d -1 15 -0.368049 1 C d -1 + 92 2.860204 4 N d 2 73 -2.397220 4 N s + 123 1.763626 6 N px 119 1.544341 6 N s + 124 1.518864 6 N py 101 -1.368297 5 O py + 50 1.325003 3 O s 100 -1.153092 5 O px + 138 0.872483 6 N d 2 3 -0.837123 1 C s - Vector 109 Occ=0.000000D+00 E= 2.026893D+00 - MO Center= -1.4D+00, 1.0D+00, -7.7D-11, r^2= 2.9D+00 + Vector 109 Occ=0.000000D+00 E= 2.025553D+00 Symmetry=a" + MO Center= -2.6D-01, -1.7D+00, 1.1D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.749744 4 N s 88 -2.399796 4 N d -2 - 124 -1.898138 6 N py 119 -1.749982 6 N s - 101 1.528740 5 O py 50 -1.342744 3 O s - 3 0.815290 1 C s 8 -0.756355 1 C px - 81 -0.740227 4 N py 134 -0.736779 6 N d -2 + 33 2.358802 2 O pz 56 -2.362081 3 O pz + 22 1.720057 1 C d 1 17 1.538278 1 C d 1 + 20 1.306404 1 C d -1 15 1.162946 1 C d -1 + 68 1.137220 3 O d 1 45 1.122731 2 O d 1 + 43 0.859749 2 O d -1 66 0.849091 3 O d -1 - Vector 110 Occ=0.000000D+00 E= 2.054499D+00 - MO Center= 5.0D-01, -6.5D-01, -6.0D-10, r^2= 4.8D+00 + Vector 110 Occ=0.000000D+00 E= 2.051012D+00 Symmetry=a' + MO Center= -1.7D-01, -1.0D+00, -5.3D-16, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 2.848979 4 N d -2 124 2.604849 6 N py - 55 2.192300 3 O py 32 -1.981021 2 O py - 19 1.889492 1 C d -2 101 -1.779578 5 O py - 14 1.539008 1 C d -2 73 1.367987 4 N s - 77 1.230100 4 N px 65 1.199902 3 O d -2 + 92 2.367438 4 N d 2 23 2.027811 1 C d 2 + 123 1.997987 6 N px 55 1.827719 3 O py + 73 1.719117 4 N s 18 1.664089 1 C d 2 + 32 -1.613402 2 O py 31 -1.373650 2 O px + 54 1.372909 3 O px 69 1.288170 3 O d 2 - Vector 111 Occ=0.000000D+00 E= 2.126548D+00 - MO Center= -1.1D+00, 1.1D+00, -6.5D-10, r^2= 3.6D+00 + Vector 111 Occ=0.000000D+00 E= 2.125700D+00 Symmetry=a' + MO Center= 6.8D-02, 1.6D+00, 1.5D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 3.202285 6 N s 73 -2.897829 4 N s - 95 2.687447 5 O s 92 -2.106008 4 N d 2 - 80 2.035161 4 N px 96 -2.044843 5 O s - 123 -1.817535 6 N px 77 -1.697925 4 N px - 118 -1.470541 6 N s 71 1.410642 4 N s + 119 3.152996 6 N s 73 -2.805565 4 N s + 95 2.680291 5 O s 96 -2.084092 5 O s + 88 2.059086 4 N d -2 80 2.027225 4 N px + 124 1.552002 6 N py 118 -1.488044 6 N s + 77 -1.451412 4 N px 72 1.439826 4 N s - Vector 112 Occ=0.000000D+00 E= 2.282571D+00 - MO Center= -1.9D+00, 1.2D+00, 1.5D-10, r^2= 1.4D+00 + Vector 112 Occ=0.000000D+00 E= 2.281790D+00 Symmetry=a" + MO Center= -3.3D-01, 2.2D+00, 1.1D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 0.961406 6 N d -1 84 -0.770723 4 N d -1 - 135 -0.670954 6 N d -1 89 0.610120 4 N d -1 - 22 0.243873 1 C d 1 56 -0.193974 3 O pz - 33 0.184482 2 O pz 132 0.133269 6 N d 1 - 86 -0.108605 4 N d 1 91 0.096289 4 N d 1 + 130 0.736121 6 N d -1 132 -0.634467 6 N d 1 + 84 -0.588800 4 N d -1 135 -0.512319 6 N d -1 + 86 0.505746 4 N d 1 89 0.469176 4 N d -1 + 137 0.441739 6 N d 1 91 -0.397172 4 N d 1 + 56 -0.193378 3 O pz 33 0.183825 2 O pz - Vector 113 Occ=0.000000D+00 E= 2.306056D+00 - MO Center= -1.7D+00, 1.1D+00, 8.1D-11, r^2= 2.0D+00 + Vector 113 Occ=0.000000D+00 E= 2.303303D+00 Symmetry=a' + MO Center= -2.9D-01, 2.1D+00, -2.2D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.802080 3 O s 131 0.793192 6 N d 0 - 85 -0.727219 4 N d 0 3 -0.655374 1 C s - 90 0.634773 4 N d 0 136 -0.595334 6 N d 0 - 2 -0.484175 1 C s 57 0.462024 3 O px - 8 0.449129 1 C px 49 0.435569 3 O s + 50 -0.882691 3 O s 3 0.818423 1 C s + 131 -0.796528 6 N d 0 85 0.723583 4 N d 0 + 49 -0.661361 3 O s 90 -0.632037 4 N d 0 + 136 0.588165 6 N d 0 8 -0.534152 1 C px + 129 0.442069 6 N d -2 83 -0.393890 4 N d -2 - Vector 114 Occ=0.000000D+00 E= 2.389781D+00 - MO Center= 1.0D+00, -1.3D+00, -9.3D-10, r^2= 3.2D+00 + Vector 114 Occ=0.000000D+00 E= 2.387569D+00 Symmetry=a' + MO Center= -3.3D-01, -1.7D+00, -2.1D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 3.755351 3 O s 2 3.074454 1 C s - 23 -2.539043 1 C d 2 31 1.705907 2 O px - 1 1.633884 1 C s 21 1.451717 1 C d 0 - 26 1.437703 2 O s 48 -1.353083 3 O s - 118 1.353570 6 N s 3 -1.318430 1 C s + 49 3.666109 3 O s 2 3.103523 1 C s + 19 2.602814 1 C d -2 1 1.648642 1 C s + 26 1.471129 2 O s 21 1.458408 1 C d 0 + 48 -1.329900 3 O s 3 -1.252375 1 C s + 32 -1.215270 2 O py 31 1.192882 2 O px - Vector 115 Occ=0.000000D+00 E= 2.490253D+00 - MO Center= 1.3D+00, -1.2D+00, 2.2D-10, r^2= 3.6D+00 + Vector 115 Occ=0.000000D+00 E= 2.488694D+00 Symmetry=a' + MO Center= -1.4D-01, -1.6D+00, -1.6D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 6.619471 2 O s 8 -5.746994 1 C px - 27 4.273861 2 O s 118 3.423308 6 N s - 72 -3.319871 4 N s 50 -3.100381 3 O s - 3 -2.840506 1 C s 49 -2.466539 3 O s - 25 -1.926562 2 O s 31 -1.935957 2 O px + 26 5.800092 2 O s 8 -4.583444 1 C px + 27 3.933786 2 O s 9 3.685876 1 C py + 118 3.658564 6 N s 50 -3.481675 3 O s + 49 -3.416788 3 O s 72 -3.392155 4 N s + 119 2.048712 6 N s 123 2.036669 6 N px - Vector 116 Occ=0.000000D+00 E= 2.503212D+00 - MO Center= 8.2D-01, -1.3D+00, -2.2D-10, r^2= 3.1D+00 + Vector 116 Occ=0.000000D+00 E= 2.501963D+00 Symmetry=a' + MO Center= -3.1D-01, -1.6D+00, -2.7D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 10.759108 1 C s 49 -6.998019 3 O s - 26 -5.532969 2 O s 50 -3.150560 3 O s - 4 2.456029 1 C s 54 -2.311255 3 O px - 27 -2.237071 2 O s 23 2.085346 1 C d 2 - 73 -1.841409 4 N s 31 1.686657 2 O px + 3 11.055601 1 C s 49 -6.606614 3 O s + 26 -6.385011 2 O s 27 -2.786456 2 O s + 50 -2.716050 3 O s 4 2.536825 1 C s + 19 -2.299640 1 C d -2 73 -1.707823 4 N s + 54 -1.655276 3 O px 31 1.644303 2 O px - Vector 117 Occ=0.000000D+00 E= 2.691696D+00 - MO Center= -1.6D+00, 1.3D+00, -3.2D-09, r^2= 2.1D+00 + Vector 117 Occ=0.000000D+00 E= 2.691703D+00 Symmetry=a" + MO Center= -7.7D-02, 2.1D+00, -6.7D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.545784 5 O pz 91 1.366647 4 N d 1 - 114 1.248380 5 O d 1 132 1.142210 6 N d 1 - 86 0.916571 4 N d 1 125 -0.845012 6 N pz - 79 -0.825977 4 N pz 82 -0.454537 4 N pz - 128 0.408301 6 N pz 109 -0.398936 5 O d 1 + 102 1.545537 5 O pz 91 1.041540 4 N d 1 + 114 0.950352 5 O d 1 89 0.902834 4 N d -1 + 132 0.869758 6 N d 1 125 -0.844208 6 N pz + 79 -0.826531 4 N pz 112 0.826284 5 O d -1 + 130 0.755889 6 N d -1 86 0.695722 4 N d 1 - Vector 118 Occ=0.000000D+00 E= 2.706292D+00 - MO Center= -1.6D+00, 1.3D+00, 1.4D-09, r^2= 2.4D+00 + Vector 118 Occ=0.000000D+00 E= 2.704948D+00 Symmetry=a' + MO Center= -6.3D-02, 2.1D+00, 1.9D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 11.778779 4 N s 118 -11.433778 6 N s - 73 7.854490 4 N s 119 -7.563064 6 N s - 123 -6.608307 6 N px 77 -5.954460 4 N px - 80 -1.828825 4 N px 88 1.570355 4 N d -2 - 126 -1.528406 6 N px 101 -1.404474 5 O py + 72 11.227057 4 N s 118 -10.925044 6 N s + 73 7.460395 4 N s 119 -7.186964 6 N s + 124 4.740798 6 N py 78 4.283169 4 N py + 123 -4.166290 6 N px 77 -3.783098 4 N px + 92 1.457107 4 N d 2 101 -1.399875 5 O py - Vector 119 Occ=0.000000D+00 E= 2.733639D+00 - MO Center= -1.7D+00, 1.1D+00, 3.1D-09, r^2= 3.1D+00 + Vector 119 Occ=0.000000D+00 E= 2.732270D+00 Symmetry=a' + MO Center= -3.6D-01, 2.1D+00, -1.4D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 25.009778 4 N s 118 -23.536967 6 N s - 73 16.143601 4 N s 119 -16.102016 6 N s - 123 -13.454564 6 N px 77 -11.504991 4 N px - 80 -4.144918 4 N px 126 -3.247973 6 N px - 138 -2.744206 6 N d 2 117 2.655258 6 N s + 72 25.259350 4 N s 118 -23.818505 6 N s + 73 16.293450 4 N s 119 -16.272528 6 N s + 123 -10.489733 6 N px 77 -9.202958 4 N px + 124 8.893938 6 N py 78 7.454664 4 N py + 80 -3.466224 4 N px 134 2.824815 6 N d -2 - Vector 120 Occ=0.000000D+00 E= 2.852297D+00 - MO Center= -1.4D+00, 1.2D+00, -5.1D-10, r^2= 2.7D+00 + Vector 120 Occ=0.000000D+00 E= 2.850500D+00 Symmetry=a' + MO Center= -4.9D-02, 1.9D+00, 5.7D-17, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 5.933084 4 N px 118 5.144087 6 N s - 95 -4.074309 5 O s 96 -3.823197 5 O s - 100 3.149190 5 O px 71 1.811982 4 N s - 123 1.793504 6 N px 119 1.410281 6 N s - 94 1.255027 5 O s 3 -1.215304 1 C s + 118 4.927620 6 N s 77 4.481286 4 N px + 95 -4.074499 5 O s 96 -3.826619 5 O s + 78 -3.804463 4 N py 100 2.436771 5 O px + 101 -2.066908 5 O py 71 1.806047 4 N s + 119 1.268581 6 N s 94 1.259387 5 O s - Vector 121 Occ=0.000000D+00 E= 3.145816D+00 - MO Center= 1.2D+00, -1.3D+00, -3.8D-11, r^2= 2.1D+00 + Vector 121 Occ=0.000000D+00 E= 3.144622D+00 Symmetry=a" + MO Center= -1.8D-01, -1.8D+00, 3.2D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.837502 2 O d -1 61 -0.771546 3 O d -1 - 43 -0.446276 2 O d -1 66 0.413425 3 O d -1 - 40 0.183080 2 O d 1 63 -0.180998 3 O d 1 - 82 -0.166464 4 N pz 91 0.139066 4 N d 1 - 45 -0.105111 2 O d 1 107 0.096615 5 O d -1 + 38 0.694374 2 O d -1 61 -0.650247 3 O d -1 + 40 -0.499226 2 O d 1 63 0.453407 3 O d 1 + 43 -0.375283 2 O d -1 66 0.346747 3 O d -1 + 45 0.259910 2 O d 1 68 -0.243436 3 O d 1 + 82 -0.161728 4 N pz 89 0.154158 4 N d -1 - Vector 122 Occ=0.000000D+00 E= 3.156323D+00 - MO Center= -4.2D-01, 1.1D+00, -5.0D-11, r^2= 3.7D+00 + Vector 122 Occ=0.000000D+00 E= 3.154023D+00 Symmetry=a' + MO Center= 5.2D-01, 1.0D+00, -3.6D-16, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 11.444044 4 N s 95 -10.239858 5 O s - 73 6.390146 4 N s 100 5.095228 5 O px - 77 5.068795 4 N px 96 -4.854761 5 O s - 92 2.524433 4 N d 2 119 -2.411290 6 N s - 94 1.937841 5 O s 118 -1.651237 6 N s + 72 11.375829 4 N s 95 -10.209167 5 O s + 73 6.296851 4 N s 96 -4.817628 5 O s + 77 3.877287 4 N px 100 3.724509 5 O px + 101 -3.477755 5 O py 78 -3.341354 4 N py + 88 -2.614547 4 N d -2 119 -2.369349 6 N s - Vector 123 Occ=0.000000D+00 E= 3.192127D+00 - MO Center= 1.2D+00, -8.2D-01, -2.3D-11, r^2= 3.3D+00 + Vector 123 Occ=0.000000D+00 E= 3.187492D+00 Symmetry=a' + MO Center= 1.6D-01, -1.3D+00, 1.9D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 3.685979 4 N s 73 3.007607 4 N s - 95 -2.775612 5 O s 96 -1.601032 5 O s - 119 -1.605814 6 N s 100 1.486752 5 O px - 77 1.258520 4 N px 118 -0.920721 6 N s - 39 0.753226 2 O d 0 92 0.698386 4 N d 2 + 72 4.100660 4 N s 73 3.202177 4 N s + 95 -3.031963 5 O s 119 -1.748981 6 N s + 96 -1.685685 5 O s 100 1.327639 5 O px + 118 -1.103935 6 N s 77 1.023441 4 N px + 101 -0.973885 5 O py 78 -0.824047 4 N py - Vector 124 Occ=0.000000D+00 E= 3.194377D+00 - MO Center= 1.5D-01, 8.5D-01, 4.6D-11, r^2= 2.5D+00 + Vector 124 Occ=0.000000D+00 E= 3.193729D+00 Symmetry=a" + MO Center= 7.3D-01, 4.8D-01, -7.3D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.033921 5 O d -1 112 -0.630794 5 O d -1 - 61 0.452076 3 O d -1 66 -0.272780 3 O d -1 - 89 0.272686 4 N d -1 40 0.230000 2 O d 1 - 38 0.218706 2 O d -1 45 -0.162344 2 O d 1 - 10 0.151689 1 C pz 109 0.144560 5 O d 1 + 107 0.794449 5 O d -1 109 -0.681949 5 O d 1 + 112 -0.491154 5 O d -1 114 0.410471 5 O d 1 + 63 -0.391677 3 O d 1 38 0.304666 2 O d -1 + 68 0.257770 3 O d 1 61 0.243237 3 O d -1 + 91 -0.217168 4 N d 1 43 -0.200842 2 O d -1 - Vector 125 Occ=0.000000D+00 E= 3.235624D+00 - MO Center= 1.1D+00, -1.3D+00, 3.3D-10, r^2= 2.4D+00 + Vector 125 Occ=0.000000D+00 E= 3.235592D+00 Symmetry=a" + MO Center= -2.5D-01, -1.7D+00, 6.1D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.114024 1 C pz 63 -0.861414 3 O d 1 - 40 0.773122 2 O d 1 68 0.748004 3 O d 1 - 45 -0.681373 2 O d 1 59 -0.470643 3 O pz - 36 -0.446119 2 O pz 38 -0.378734 2 O d -1 - 13 0.354734 1 C pz 56 -0.354768 3 O pz + 10 1.114239 1 C pz 40 0.796590 2 O d 1 + 61 -0.669046 3 O d -1 45 -0.663385 2 O d 1 + 66 0.551594 3 O d -1 63 -0.544377 3 O d 1 + 68 0.505537 3 O d 1 59 -0.470490 3 O pz + 36 -0.446553 2 O pz 13 0.354674 1 C pz - Vector 126 Occ=0.000000D+00 E= 3.259449D+00 - MO Center= 9.9D-01, -9.7D-01, 1.4D-10, r^2= 3.5D+00 + Vector 126 Occ=0.000000D+00 E= 3.255315D+00 Symmetry=a' + MO Center= -1.2D-03, -1.3D+00, 5.0D-18, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 2.591283 5 O s 72 -1.750527 4 N s - 77 -1.719765 4 N px 73 -1.326567 4 N s - 100 -1.127359 5 O px 9 -1.039936 1 C py - 96 0.858503 5 O s 92 -0.752951 4 N d 2 - 60 -0.714268 3 O d -2 37 0.707773 2 O d -2 + 95 2.514293 5 O s 72 -1.582032 4 N s + 77 -1.420652 4 N px 73 -1.135239 4 N s + 78 1.045486 4 N py 100 -0.841798 5 O px + 96 0.821295 5 O s 8 -0.760747 1 C px + 41 0.725627 2 O d 2 88 0.723394 4 N d -2 - Vector 127 Occ=0.000000D+00 E= 3.279996D+00 - MO Center= 8.8D-01, -7.9D-01, 4.7D-11, r^2= 3.4D+00 + Vector 127 Occ=0.000000D+00 E= 3.278526D+00 Symmetry=a" + MO Center= 3.4D-04, -1.2D+00, -2.3D-16, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.766538 3 O d -1 38 0.706233 2 O d -1 - 66 -0.555873 3 O d -1 107 -0.531756 5 O d -1 - 43 -0.494798 2 O d -1 112 0.392038 5 O d -1 - 20 0.382132 1 C d -1 40 0.295708 2 O d 1 - 10 0.287124 1 C pz 45 -0.249584 2 O d 1 + 38 0.697182 2 O d -1 63 -0.580644 3 O d 1 + 43 -0.516498 2 O d -1 61 0.498468 3 O d -1 + 68 0.448941 3 O d 1 107 -0.404343 5 O d -1 + 109 0.339506 5 O d 1 20 0.333785 1 C d -1 + 40 -0.334335 2 O d 1 66 -0.328075 3 O d -1 - Vector 128 Occ=0.000000D+00 E= 3.290979D+00 - MO Center= 2.4D-01, 6.2D-01, -3.2D-10, r^2= 3.2D+00 + Vector 128 Occ=0.000000D+00 E= 3.287143D+00 Symmetry=a' + MO Center= 3.6D-01, 5.1D-02, 8.8D-17, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 3.143033 4 N s 118 -1.739135 6 N s - 3 1.718817 1 C s 95 -1.692420 5 O s - 2 1.605584 1 C s 26 -1.285337 2 O s - 31 1.135312 2 O px 54 -1.100205 3 O px - 27 -0.958514 2 O s 1 0.896364 1 C s + 72 3.384262 4 N s 118 -2.700482 6 N s + 3 1.389484 1 C s 2 1.368760 1 C s + 73 1.199665 4 N s 123 -1.164214 6 N px + 26 -1.005682 2 O s 31 0.885187 2 O px + 119 -0.885965 6 N s 95 -0.836822 5 O s - Vector 129 Occ=0.000000D+00 E= 3.299251D+00 - MO Center= 6.1D-01, -1.1D+00, -5.4D-11, r^2= 3.4D+00 + Vector 129 Occ=0.000000D+00 E= 3.297626D+00 Symmetry=a' + MO Center= -2.2D-01, -1.2D+00, -3.0D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 4.260133 6 N s 119 3.908547 6 N s - 73 -3.283111 4 N s 77 3.286539 4 N px - 72 -3.004213 4 N s 123 2.308157 6 N px - 95 -1.600510 5 O s 80 1.501547 4 N px - 3 1.163583 1 C s 100 0.925014 5 O px + 119 3.759995 6 N s 118 3.587016 6 N s + 73 -3.033343 4 N s 77 2.334686 4 N px + 72 -2.060481 4 N s 78 -2.027702 4 N py + 95 -1.915775 5 O s 3 1.873066 1 C s + 123 1.769389 6 N px 26 -1.328948 2 O s - Vector 130 Occ=0.000000D+00 E= 3.337393D+00 - MO Center= 6.0D-01, -5.4D-01, -6.7D-10, r^2= 4.1D+00 + Vector 130 Occ=0.000000D+00 E= 3.336242D+00 Symmetry=a' + MO Center= 1.6D-02, -7.7D-01, -1.4D-16, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 8.674292 4 N s 118 -8.068850 6 N s - 73 5.739078 4 N s 119 -5.253622 6 N s - 123 -4.333042 6 N px 77 -4.265432 4 N px - 3 -3.550429 1 C s 2 -3.174914 1 C s - 31 -2.344452 2 O px 54 2.329968 3 O px + 72 8.847912 4 N s 118 -8.143451 6 N s + 73 5.780622 4 N s 119 -5.283337 6 N s + 3 -3.384117 1 C s 77 -3.233961 4 N px + 123 -3.124810 6 N px 2 -3.089712 1 C s + 124 3.050390 6 N py 78 2.812436 4 N py - Vector 131 Occ=0.000000D+00 E= 3.372705D+00 - MO Center= -5.9D-01, 6.8D-01, -9.8D-10, r^2= 4.1D+00 + Vector 131 Occ=0.000000D+00 E= 3.372785D+00 Symmetry=a' + MO Center= 1.2D-01, 8.9D-01, 6.0D-17, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 17.686303 6 N s 72 -15.090139 4 N s - 119 13.372874 6 N s 73 -11.890565 4 N s - 77 11.883058 4 N px 123 9.389762 6 N px - 80 4.491920 4 N px 95 -3.209943 5 O s - 126 2.409118 6 N px 3 -2.243393 1 C s + 118 17.566908 6 N s 72 -14.962639 4 N s + 119 13.304616 6 N s 73 -11.840822 4 N s + 77 9.043798 4 N px 78 -7.784009 4 N py + 123 6.981993 6 N px 124 -6.288340 6 N py + 80 3.420412 4 N px 95 -3.232850 5 O s - Vector 132 Occ=0.000000D+00 E= 3.529213D+00 - MO Center= 1.1D+00, -1.3D+00, 1.6D-10, r^2= 1.9D+00 + Vector 132 Occ=0.000000D+00 E= 3.529268D+00 Symmetry=a" + MO Center= -2.6D-01, -1.8D+00, -2.4D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.898557 1 C d 1 40 0.872915 2 O d 1 - 63 0.866416 3 O d 1 33 0.463502 2 O pz - 56 -0.459577 3 O pz 15 -0.174752 1 C d -1 - 61 -0.174552 3 O d -1 38 -0.162336 2 O d -1 - 59 0.124326 3 O pz 36 -0.121472 2 O pz + 17 0.730545 1 C d 1 63 0.708958 3 O d 1 + 40 0.704188 2 O d 1 15 0.551871 1 C d -1 + 38 0.540346 2 O d -1 61 0.528176 3 O d -1 + 33 0.463843 2 O pz 56 -0.459676 3 O pz + 59 0.123880 3 O pz 36 -0.121103 2 O pz - Vector 133 Occ=0.000000D+00 E= 3.545460D+00 - MO Center= 1.0D+00, -1.2D+00, -2.8D-11, r^2= 2.6D+00 + Vector 133 Occ=0.000000D+00 E= 3.543909D+00 Symmetry=a' + MO Center= -1.8D-01, -1.6D+00, 2.3D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 3.040650 4 N s 118 -2.498143 6 N s - 73 1.859221 4 N s 119 -1.808874 6 N s - 123 -1.188013 6 N px 77 -1.044596 4 N px - 14 0.815692 1 C d -2 37 0.800393 2 O d -2 - 60 0.782158 3 O d -2 95 -0.747959 5 O s + 72 3.011247 4 N s 118 -2.542602 6 N s + 73 1.831508 4 N s 119 -1.799599 6 N s + 123 -1.085442 6 N px 18 0.841974 1 C d 2 + 41 0.836642 2 O d 2 64 0.814205 3 O d 2 + 77 -0.788999 4 N px 78 0.792733 4 N py - Vector 134 Occ=0.000000D+00 E= 3.555783D+00 - MO Center= -2.3D-01, 1.5D+00, 2.0D-10, r^2= 1.2D+00 + Vector 134 Occ=0.000000D+00 E= 3.555825D+00 Symmetry=a" + MO Center= 9.3D-01, 1.2D+00, 2.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 1.795547 4 N d 1 125 -1.232281 6 N pz - 109 -1.191980 5 O d 1 102 1.167506 5 O pz - 114 1.150644 5 O d 1 86 -0.698367 4 N d 1 - 137 0.641171 6 N d 1 132 -0.378683 6 N d 1 - 105 0.332473 5 O pz 89 -0.231449 4 N d -1 + 91 1.359896 4 N d 1 125 -1.230717 6 N pz + 89 1.192565 4 N d -1 102 1.166472 5 O pz + 109 -0.920385 5 O d 1 114 0.887230 5 O d 1 + 107 -0.777696 5 O d -1 112 0.751018 5 O d -1 + 86 -0.529927 4 N d 1 137 0.488038 6 N d 1 - Vector 135 Occ=0.000000D+00 E= 3.605619D+00 - MO Center= -1.5D-01, 1.2D+00, -3.4D-11, r^2= 1.9D+00 + Vector 135 Occ=0.000000D+00 E= 3.604535D+00 Symmetry=a' + MO Center= 8.1D-01, 9.5D-01, -1.5D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 1.985209 4 N d -2 124 1.447097 6 N py - 119 1.284800 6 N s 101 -1.255743 5 O py - 111 1.248949 5 O d -2 106 -1.138161 5 O d -2 - 96 -1.129550 5 O s 80 0.872209 4 N px - 134 0.710681 6 N d -2 83 -0.656272 4 N d -2 + 92 2.027884 4 N d 2 119 1.314360 6 N s + 115 1.271775 5 O d 2 110 -1.167622 5 O d 2 + 123 1.162765 6 N px 96 -1.114119 5 O s + 101 -0.988323 5 O py 124 0.861950 6 N py + 100 -0.797339 5 O px 80 0.738335 4 N px - Vector 136 Occ=0.000000D+00 E= 3.679159D+00 - MO Center= 1.2D+00, -1.3D+00, 6.3D-10, r^2= 2.6D+00 + Vector 136 Occ=0.000000D+00 E= 3.678141D+00 Symmetry=a' + MO Center= -1.8D-01, -1.8D+00, 5.0D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 7.077686 1 C s 26 -4.152249 2 O s - 49 -3.898386 3 O s 27 -2.006509 2 O s - 4 1.809535 1 C s 50 -1.768968 3 O s - 31 1.567651 2 O px 18 1.558611 1 C d 2 - 54 -1.449540 3 O px 23 1.166935 1 C d 2 + 3 7.071550 1 C s 26 -4.148375 2 O s + 49 -3.906363 3 O s 27 -1.993302 2 O s + 4 1.796664 1 C s 50 -1.766768 3 O s + 14 -1.610780 1 C d -2 31 1.258152 2 O px + 54 -1.233491 3 O px 19 -1.212151 1 C d -2 - Vector 137 Occ=0.000000D+00 E= 3.787747D+00 - MO Center= 1.0D+00, -1.3D+00, 1.2D-11, r^2= 2.3D+00 + Vector 137 Occ=0.000000D+00 E= 3.787108D+00 Symmetry=a' + MO Center= -3.2D-01, -1.7D+00, -5.4D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 3.734770 1 C px 49 3.099984 3 O s - 26 -2.797691 2 O s 50 2.300463 3 O s - 27 -1.976203 2 O s 54 1.291455 3 O px - 72 1.220153 4 N s 5 1.192115 1 C px - 31 1.135508 2 O px 73 0.922173 4 N s + 49 3.097579 3 O s 8 2.971770 1 C px + 26 -2.800621 2 O s 9 -2.348422 1 C py + 50 2.290184 3 O s 27 -1.979024 2 O s + 72 1.192112 4 N s 54 1.100796 3 O px + 5 0.971495 1 C px 31 0.899596 2 O px - Vector 138 Occ=0.000000D+00 E= 4.062634D+00 - MO Center= -5.7D-01, 1.4D+00, -2.3D-10, r^2= 1.9D+00 + Vector 138 Occ=0.000000D+00 E= 4.061230D+00 Symmetry=a' + MO Center= 6.7D-01, 1.4D+00, 1.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 15.025983 4 N s 95 -9.067525 5 O s - 73 7.429633 4 N s 118 -5.888013 6 N s - 100 4.756934 5 O px 96 -4.427942 5 O s - 119 -3.962985 6 N s 123 -3.093384 6 N px - 92 2.475066 4 N d 2 77 2.096525 4 N px + 72 14.994700 4 N s 95 -9.053370 5 O s + 73 7.337193 4 N s 118 -5.866945 6 N s + 96 -4.393309 5 O s 119 -3.913401 6 N s + 100 3.553836 5 O px 101 -3.198242 5 O py + 88 -2.545747 4 N d -2 123 -2.235169 6 N px center of mass -------------- - x = -0.00047320 y = 0.00030813 z = 0.00000000 + x = -0.00008798 y = 0.00056577 z = 0.00000000 moments of inertia (a.u.) ------------------ - 579.040440399950 422.106800486142 -0.000000000744 - 422.106800486142 679.067277870968 0.000000001482 - -0.000000000744 0.000000001482 1258.107718270918 + 1083.891563460605 -0.003033918727 0.000000000000 + -0.003033918727 203.453447661583 0.000000000000 + 0.000000000000 0.000000000000 1287.345011122188 Multipole analysis of the density --------------------------------- @@ -5401,20 +5690,23 @@ task dft optimize - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -22.000000 -22.000000 44.000000 - 1 1 0 0 -0.059436 -0.029703 -0.029703 -0.000030 - 1 0 1 0 0.012423 0.005989 0.005989 0.000446 + 1 1 0 0 -0.029915 -0.015037 -0.015037 0.000160 + 1 0 1 0 0.051857 0.025767 0.025767 0.000324 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -28.081357 -183.812234 -183.812234 339.543111 - 2 1 1 0 -1.221341 104.915483 104.915483 -211.052308 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -22.852733 -156.204857 -156.204857 289.556980 - 2 0 1 1 -0.000000 -0.000000 -0.000000 -0.000000 - 2 0 0 2 -22.551147 -11.275574 -11.275574 0.000000 + 2 2 0 0 -26.377924 -64.065193 -64.065193 101.752462 + 2 1 1 0 2.741742 1.363233 1.363233 0.015275 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -24.560412 -283.263630 -283.263630 541.966847 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -22.552343 -11.276172 -11.276172 0.000000 Line search: - step= 1.00 grad=-4.0D-07 hess= 1.9D-08 energy= -373.311536 mode=accept - new step= 1.00 predicted energy= -373.311536 + step= 1.00 grad=-1.8D-08 hess= 2.4D-07 energy= -373.311541 mode=accept + new step= 1.00 predicted energy= -373.311541 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 1 @@ -5428,12 +5720,12 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 1.11006423 -1.34490821 -0.00000000 - 2 O 8.0000 2.25556130 -1.12741110 0.00000000 - 3 O 8.0000 -0.03638634 -1.57070653 0.00000000 - 4 N 7.0000 -1.18267941 1.33796960 0.00000000 - 5 O 8.0000 -0.00014182 1.49599638 -0.00000000 - 6 N 7.0000 -2.30484437 1.18869541 -0.00000000 + 1 C 6.0000 -0.26373727 -1.75066870 0.00000000 + 2 O 8.0000 0.66368019 -2.45741532 0.00000000 + 3 O 8.0000 -1.19758817 -1.04847607 0.00000000 + 4 N 7.0000 0.21037072 1.80040436 0.00000000 + 5 O 8.0000 1.11074159 1.01778842 0.00000000 + 6 N 7.0000 -0.64353653 2.54373956 0.00000000 Atomic Mass ----------- @@ -5443,13 +5735,25 @@ task dft optimize N 14.003070 - Effective nuclear repulsion energy (a.u.) 189.7764261717 + Effective nuclear repulsion energy (a.u.) 188.8276293418 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000301494 0.0004455471 0.0000000002 + 0.0001598143 0.0003241413 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 6 + + Symmetry unique atoms + + 1 2 3 4 5 6 NWChem DFT Module @@ -5467,11 +5771,19 @@ task dft optimize N aug-cc-pvdz 9 23 4s3p2d + Symmetry analysis of basis + -------------------------- + + a' 96 + a" 42 + The DFT is already converged - Total DFT energy = -373.311535942421 + Total DFT energy = -373.311540896434 + itol2e modified to match energy + convergence criterion. General Information ------------------- @@ -5483,12 +5795,12 @@ task dft optimize Beta electrons : 22 Charge : 0 Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off + Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 138 number of shells: 54 - Convergence on energy requested: 1.00D-08 + Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 @@ -5524,7 +5836,7 @@ task dft optimize DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. - Damping( 0%) Levelshifting(0.0) DIIS + Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 30 iters 30 iters @@ -5532,11 +5844,11 @@ task dft optimize Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 18 + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-10 @@ -5548,40 +5860,64 @@ task dft optimize charge = 0.00 wavefunction = closed shell - FXDM(01)= 1.441710065829E-04 -1.822464078213E-04 -5.521512562725E-15 a.u. - FXDM(02)= 1.879258597067E-04 -1.258625395109E-04 -5.393156046963E-16 a.u. - FXDM(03)= 6.725802628957E-05 -3.310507504535E-04 6.825216049704E-15 a.u. - FXDM(04)= -1.527665614929E-04 2.140289011014E-04 4.850963636379E-15 a.u. - FXDM(05)= -7.118589990599E-05 2.934600150651E-04 -1.339671124649E-15 a.u. - FXDM(06)= -1.754024311804E-04 1.316707816193E-04 -4.275680394013E-15 a.u. + FXDM(01)= -4.104275533069E-05 -2.277420007375E-04 0.000000000000E+00 a.u. + FXDM(02)= 3.138712643253E-05 -2.154146450042E-04 0.000000000000E+00 a.u. + FXDM(03)= -2.020222800965E-04 -2.718393293870E-04 0.000000000000E+00 a.u. + FXDM(04)= 5.877595716747E-05 2.561079710669E-04 0.000000000000E+00 a.u. + FXDM(05)= 1.711033287833E-04 2.502390477374E-04 0.000000000000E+00 a.u. + FXDM(06)= -1.820137695615E-05 2.086489563244E-04 0.000000000000E+00 a.u. + Using symmetry DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 2.097717 -2.541508 -0.000000 -0.000027 0.000078 0.000000 - 2 O 4.262393 -2.130498 0.000000 -0.000026 0.000032 -0.000000 - 3 O -0.068760 -2.968205 0.000000 -0.000067 0.000143 -0.000000 - 4 N -2.234940 2.528396 0.000000 0.000069 -0.000079 -0.000000 - 5 O -0.000268 2.827023 -0.000000 0.000063 -0.000132 0.000000 - 6 N -4.355524 2.246309 -0.000000 -0.000012 -0.000041 0.000000 + 1 C -0.498391 -3.308284 0.000000 0.000043 -0.000053 0.000000 + 2 O 1.254174 -4.643842 0.000000 -0.000047 0.000047 0.000000 + 3 O -2.263113 -1.981332 0.000000 0.000005 0.000006 0.000000 + 4 N 0.397543 3.402271 0.000000 0.000024 0.000049 0.000000 + 5 O 2.098997 1.923341 0.000000 -0.000006 -0.000032 0.000000 + 6 N -1.216108 4.806971 0.000000 -0.000019 -0.000017 0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 13.76 | + | CPU | 0.03 | 18.63 | ---------------------------------------- - | WALL | 0.02 | 14.46 | + | WALL | 0.03 | 22.74 | ---------------------------------------- + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -373.31153594 -3.8D-07 0.00014 0.00006 0.00036 0.00071 215.8 +@ 1 -373.31154090 2.2D-07 0.00007 0.00003 0.00015 0.00041 696.1 ok ok ok ok + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 5 3.09088 -0.00000 + 2 Stretch 1 2 1.16602 -0.00007 + 3 Stretch 1 3 1.16840 -0.00000 + 4 Stretch 4 5 1.19296 0.00002 + 5 Stretch 4 6 1.13212 0.00000 + 6 Bend 1 5 4 104.59426 0.00006 + 7 Bend 2 1 5 100.90613 -0.00001 + 8 Bend 3 1 5 79.46271 -0.00001 + 9 Bend 6 5 1 104.61483 -0.00006 + 10 Torsion 5 1 4 6 180.00000 0.00000 + 11 Torsion 2 1 5 4 180.00000 0.00000 + 12 Torsion 3 1 5 4 0.00000 0.00000 + + ---------------------- Optimization converged ---------------------- @@ -5589,11 +5925,33 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -373.31153594 -3.8D-07 0.00014 0.00006 0.00036 0.00071 215.8 +@ 1 -373.31154090 2.2D-07 0.00007 0.00003 0.00015 0.00041 696.1 ok ok ok ok + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 5 3.09088 -0.00000 + 2 Stretch 1 2 1.16602 -0.00007 + 3 Stretch 1 3 1.16840 -0.00000 + 4 Stretch 4 5 1.19296 0.00002 + 5 Stretch 4 6 1.13212 0.00000 + 6 Bend 1 5 4 104.59426 0.00006 + 7 Bend 2 1 5 100.90613 -0.00001 + 8 Bend 3 1 5 79.46271 -0.00001 + 9 Bend 6 5 1 104.61483 -0.00006 + 10 Torsion 5 1 4 6 180.00000 0.00000 + 11 Torsion 2 1 5 4 180.00000 0.00000 + 12 Torsion 3 1 5 4 0.00000 0.00000 + + + Geometry "geometry" -> "big" ---------------------------- @@ -5601,12 +5959,12 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 1.11006423 -1.34490821 -0.00000000 - 2 O 8.0000 2.25556130 -1.12741110 0.00000000 - 3 O 8.0000 -0.03638634 -1.57070653 0.00000000 - 4 N 7.0000 -1.18267941 1.33796960 0.00000000 - 5 O 8.0000 -0.00014182 1.49599638 -0.00000000 - 6 N 7.0000 -2.30484437 1.18869541 -0.00000000 + 1 C 6.0000 -0.26373727 -1.75066870 0.00000000 + 2 O 8.0000 0.66368019 -2.45741532 0.00000000 + 3 O 8.0000 -1.19758817 -1.04847607 0.00000000 + 4 N 7.0000 0.21037072 1.80040436 0.00000000 + 5 O 8.0000 1.11074159 1.01778842 0.00000000 + 6 N 7.0000 -0.64353653 2.54373956 0.00000000 Atomic Mass ----------- @@ -5616,23 +5974,61 @@ task dft optimize N 14.003070 - Effective nuclear repulsion energy (a.u.) 189.7764261717 + Effective nuclear repulsion energy (a.u.) 188.8276293418 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000301494 0.0004455471 0.0000000002 + 0.0001598143 0.0003241413 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 6 + + Symmetry unique atoms + + 1 2 3 4 5 6 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 5 3.09088 0.00000 + 2 Stretch 1 2 1.16602 -0.00008 + 3 Stretch 1 3 1.16840 -0.00000 + 4 Stretch 4 5 1.19296 0.00001 + 5 Stretch 4 6 1.13212 0.00001 + 6 Bend 1 5 4 104.59426 0.00357 + 7 Bend 2 1 5 100.90613 -0.00452 + 8 Bend 3 1 5 79.46271 -0.00570 + 9 Bend 6 5 1 104.61483 -0.00788 + 10 Torsion 5 1 4 6 180.00000 0.00000 + 11 Torsion 2 1 5 4 180.00000 0.00000 + 12 Torsion 3 1 5 4 0.00000 0.00000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 O | 1 C | 2.20335 | 1.16596 - 3 O | 1 C | 2.20810 | 1.16847 - 5 O | 4 N | 2.25454 | 1.19305 - 6 N | 4 N | 2.13926 | 1.13205 + 2 O | 1 C | 2.20345 | 1.16602 + 3 O | 1 C | 2.20795 | 1.16840 + 5 O | 4 N | 2.25437 | 1.19296 + 6 N | 4 N | 2.13940 | 1.13212 ------------------------------------------------------------------------------ number of included internuclear distances: 4 ============================================================================== @@ -5644,8 +6040,8 @@ task dft optimize ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 2 O | 1 C | 3 O | 179.61 - 5 O | 4 N | 6 N | 179.97 + 2 O | 1 C | 3 O | 179.63 + 5 O | 4 N | 6 N | 179.96 ------------------------------------------------------------------------------ number of included internuclear angles: 2 ============================================================================== @@ -5653,7 +6049,7 @@ task dft optimize - Task times cpu: 201.4s wall: 203.4s + Task times cpu: 432.2s wall: 681.4s NWChem Input Module @@ -5670,37 +6066,25 @@ task dft optimize ------------------------------ create destroy get put acc scatter gather read&inc -calls: 623 623 3.23e+05 7410 2.80e+04 0 0 3780 -number of processes/call 1.00e+00 1.13e+00 1.01e+00 0.00e+00 0.00e+00 -bytes total: 3.67e+08 3.79e+07 1.45e+08 0.00e+00 0.00e+00 3.02e+04 -bytes remote: 5.61e+06 1.54e+06 5.63e+06 0.00e+00 0.00e+00 0.00e+00 +calls: 925 925 4.54e+05 1.42e+04 6.51e+04 0 0 6584 +number of processes/call 6.64e+11 2.81e+13 7.19e+13 0.00e+00 0.00e+00 +bytes total: 6.25e+08 6.58e+07 3.14e+08 0.00e+00 0.00e+00 5.27e+04 +bytes remote: 1.38e+07 5.32e+06 8.09e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 5484672 bytes MA_summarize_allocated_blocks: starting scan ... -heap block 'xdm_ml', handle 34, address 0x10573ce0: - type of elements: double precision - number of elements: 9 - address of client space: 0x10573d40 - index for client space: 10050235 - total number of bytes: 176 -heap block 'xdm_v', handle 33, address 0x10573c58: - type of elements: double precision - number of elements: 3 - address of client space: 0x10573cc0 - index for client space: 10050219 - total number of bytes: 136 -MA_summarize_allocated_blocks: scan completed: 2 heap blocks, 0 stack blocks +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 2 0 - maximum number of blocks 25 53 - current total bytes 312 0 - maximum total bytes 10458416 42234504 - maximum total K-bytes 10459 42235 - maximum total M-bytes 11 43 + current number of blocks 0 0 + maximum number of blocks 28 57 + current total bytes 0 0 + maximum total bytes 682913400 41980648 + maximum total K-bytes 682914 41981 + maximum total M-bytes 683 42 CITATION @@ -5736,5 +6120,11 @@ MA usage statistics: J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + Aggregate GFloating-point ops: 539.9 + Aggregate GFLOPS (Real_time): 0.7756 + Aggregate GFLOPS (Proc_time): 1.214 + Average GFLOPS: 0.3878 + Max GFLOPS: 0.6804 + Min GFLOPS: 9.5171E-02 - Total times cpu: 215.6s wall: 215.8s + Total times cpu: 444.6s wall: 696.3s